<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2019"
                        y3="3.2351"
                        z3="-0.2305"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8421"
                        y3="-2.5553"
                        z3="-0.7088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6365"
                        y3="2.5730"
                        z3="-0.1775"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.4050"
                        y3="-2.6121"
                        z3="0.1962"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.1490"
                        y3="2.0679"
                        z3="-0.1393"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.4441"
                        y3="-2.4763"
                        z3="0.1922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4212"
                        y3="1.5042"
                        z3="-0.0817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5089"
                        y3="2.5481"
                        z3="-0.1752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7710"
                        y3="0.1360"
                        z3="-0.0119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7410"
                        y3="2.1430"
                        z3="0.6335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.2057"
                        y3="-0.2449"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1793"
                        y3="0.7375"
                        z3="0.2992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0760"
                        y3="1.9019"
                        z3="-0.1209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9428"
                        y3="0.9489"
                        z3="-0.0586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6191"
                        y3="-0.4019"
                        z3="0.0364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7260"
                        y3="-0.8034"
                        z3="0.0599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6595"
                        y3="-1.5438"
                        z3="-0.2923"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.5421"
                        y3="0.4076"
                        z3="0.3435"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3542"
                        y3="1.3843"
                        z3="-0.0914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6859"
                        y3="-1.4229"
                        z3="0.1113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4204"
                        y3="0.3653"
                        z3="-0.0170"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0978"
                        y3="-0.9896"
                        z3="0.0813"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.9602"
                        y3="-0.8887"
                        z3="0.0605"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.0206"
                        y3="-1.8616"
                        z3="-0.2616"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.7622"
                        y3="0.7637"
                        z3="-0.0445"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.1172"
                        y3="-1.9466"
                        z3="0.1518"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.4109"
                        y3="-1.2310"
                        z3="0.0964"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.4533"
                        y3="-1.5453"
                        z3="0.1240"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.7750"
                        y3="-0.1930"
                        z3="0.0261"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1696"
                        y3="3.5208"
                        z3="0.1976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7728"
                        y3="2.6725"
                        z3="-1.2333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5475"
                        y3="2.8574"
                        z3="0.4303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5224"
                        y3="2.1868"
                        z3="1.7081"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9242"
                        y3="-1.8578"
                        z3="0.2132"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2740"
                        y3="1.1717"
                        z3="0.5956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.3438"
                        y3="-2.8715"
                        z3="-0.5049"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8862"
                        y3="-3.0062"
                        z3="0.2284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.1337"
                        y3="3.3792"
                        z3="-0.4514"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.5633"
                        y3="-2.2802"
                        z3="0.3719"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.9414"
                        y3="-0.6252"
                        z3="0.8389"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.8623"
                        y3="-1.0576"
                        z3="-0.8855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.8189"
                        y3="0.1117"
                        z3="0.0048"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.2466"
                        y3="-2.1916"
                        z3="-1.3868"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.1198"
                        y3="2.1226"
                        z3="-0.1421"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.3050"
                        y3="-2.0247"
                        z3="0.1601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/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-18168.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=000146804.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000146804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 24 25 26 26 27 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">13 38 17 43 19 20 25 44 28 45 8 9 13 10 30 31 11 16 12 32 33 12 17 18 14 15 19 16 20 34 24 23 35 21 22 22 25 26 24 27 36 29 28 37 39 40 41 29 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3663 0.9684 1.3656 0.9729 1.2248 1.2249 1.3636 0.9723 1.3613 0.9727 1.5105 1.4139 1.4033 1.5285 1.0956 1.0976 1.4844 1.407 1.5097 1.0964 1.0975 1.4153 1.4064 1.4029 1.3964 1.3923 1.4774 1.4039 1.4786 1.0838 1.398 1.3911 1.0877 1.4767 1.4772 1.3962 1.4 1.4 1.3904 1.491 1.0879 1.395 1.3953 1.0872 1.0954 1.0953 1.0945 1.3935 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 17 25 28 8 8 9 7 7 7 10 10 30 7 7 11 8 8 8 12 12 32 9 9 12 10 10 11 1 1 7 13 13 15 14 14 16 9 9 15 2 2 11 12 12 23 3 3 14 4 4 15 19 19 22 20 20 21 18 18 24 17 17 23 5 5 21 22 22 28 23 23 23 39 39 40 6 6 26 25 25 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">38 43 44 45 9 13 13 10 30 31 30 31 31 11 16 16 12 32 33 32 33 33 12 17 17 11 18 18 7 14 14 15 19 19 16 20 20 15 34 34 11 24 24 23 35 35 14 21 21 15 22 22 22 25 25 21 26 26 24 27 27 23 36 36 21 29 29 28 37 37 39 40 41 40 41 41 26 29 29 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">111.0518 107.5793 109.7066 108.9663 119.5812 119.5179 120.8483 111.3804 111.6859 108.1281 107.754 110.2602 107.5703 119.1935 117.7 123.1024 111.322 108.7965 110.2993 110.6102 108.1673 107.5766 119.2276 123.1849 117.5831 119.5685 119.6012 120.7784 118.279 121.4074 120.3119 119.7051 119.6609 120.6339 120.0895 120.3759 119.5346 121.3184 121.3968 117.1175 123.6505 114.903 121.3019 120.3092 119.7221 119.968 120.5158 120.4535 119.0306 120.5624 120.3569 119.0807 120.4205 119.6466 119.9328 120.458 119.6319 119.9101 119.7394 120.0965 120.1635 120.2621 119.692 120.0402 123.0522 116.9678 119.98 119.9756 121.0016 119.0229 111.1812 111.1368 110.0786 106.97 108.6623 108.7092 119.9503 119.9465 120.1032 120.0983 120.2446 119.6571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">38 38 43 43 44 44 45 45 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 7 30 30 30 31 31 31 7 7 16 16 7 7 11 11 8 8 32 32 33 33 9 9 17 17 9 9 12 12 10 10 11 11 1 1 7 7 13 13 19 19 13 13 15 15 14 14 20 20 14 14 16 16 2 2 11 11 12 12 35 35 3 3 14 14 4 4 15 15 19 19 25 25 19 19 22 22 20 20 21 21 18 18 27 27 18 18 18 24 24 24 5 5 21 21 22 22 37 37 6 6 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">13 13 17 17 25 25 28 28 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 24 24 24 24 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">7 14 11 24 21 29 26 29 10 30 31 10 30 31 11 16 11 16 1 14 1 14 12 32 33 12 32 33 12 32 33 12 17 12 17 15 34 15 34 11 18 11 18 11 18 10 18 10 18 2 24 2 24 23 35 23 35 15 19 15 19 16 20 16 20 3 21 3 21 9 34 9 34 4 22 4 22 23 36 23 36 24 27 24 27 22 25 22 25 21 26 21 26 20 26 20 26 5 29 5 29 28 37 28 37 17 36 17 36 39 40 41 39 40 41 28 42 28 42 6 29 6 29 25 42 25 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-166.972 12.5598 -44.5187 131.1518 179.9976 -0.0247 179.9855 0.006 35.1693 155.7063 -86.1276 -147.4467 -26.9097 91.2564 -1.3722 179.3434 -178.7206 1.995 0.6261 -178.9111 177.9762 -1.561 -50.3783 -172.5198 69.7043 -173.1997 64.6588 -53.1171 69.6671 -52.4744 -170.2504 -16.8399 162.3853 162.4038 -18.3711 -1.2447 173.918 179.501 -5.3363 35.1803 -147.4203 156.2666 -26.334 -86.1547 91.2448 -1.4082 -178.7764 179.3234 1.9552 -5.0403 179.5561 174.1968 -1.2068 -178.9 1.4103 -1.5327 178.7776 -179.2159 0.9074 0.3065 -179.5701 0.4454 -179.6388 -179.6792 0.2366 -0.2602 179.6577 179.8643 -0.2178 0.0435 -175.318 -179.8729 4.7655 179.932 -0.1157 -0.1518 179.8006 -175.7656 3.3695 0.0167 179.1518 0.2909 -179.422 179.9798 0.2669 179.9923 0.0372 0.0744 -179.8807 179.9254 -0.0605 -0.0271 179.987 0.0434 -179.9708 179.9983 -0.0159 -0.0579 179.9651 179.9868 0.0098 179.9979 0.004 0.0119 -179.982 0.4626 -178.6695 -179.8246 1.0433 -150.4745 -31.4355 89.06 29.8138 148.8528 -90.6517 -179.9781 0.0042 0.0002 179.9826 -179.9814 -0.0019 0.0126 179.9921 179.9753 -0.0071 -0.0041 -179.9866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 21321 NPrTT= 111342 LenC2= 16865 LenP2D= 52491.</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= 322 RedAO= T EigKep= 1.11D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 10 out of a maximum of 268</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="129">0.00703 0.00844 0.00959 0.01081 0.01145 0.01300 0.01389 0.01489 0.01605 0.01635 0.01672 0.01745 0.01766 0.01780 0.01795 0.01834 0.01908 0.01968 0.02036 0.02051 0.02085 0.02107 0.02118 0.02119 0.02128 0.02129 0.02159 0.02164 0.02169 0.02172 0.02173 0.02193 0.02204 0.02372 0.03764 0.04453 0.04551 0.05597 0.06175 0.07163 0.07303 0.08486 0.08927 0.09059 0.09680 0.11486 0.15611 0.15835 0.15957 0.15996 0.15998 0.16000 0.16000 0.16000 0.16005 0.16067 0.16424 0.19773 0.20109 0.21731 0.22297 0.22649 0.23529 0.23565 0.23659 0.23838 0.24149 0.24628 0.24828 0.24975 0.24978 0.24990 0.24998 0.25000 0.25002 0.25023 0.25082 0.26291 0.28077 0.30174 0.30443 0.30891 0.32433 0.32744 0.33413 0.33637 0.33889 0.33957 0.33969 0.34085 0.34183 0.34199 0.34204 0.34297 0.34642 0.35058 0.35081 0.35120 0.35153 0.35524 0.38300 0.39470 0.40653 0.41206 0.41471 0.42615 0.43330 0.43800 0.44057 0.44753 0.44926 0.45424 0.45472 0.45821 0.46233 0.46504 0.46727 0.47340 0.47892 0.50944 0.52130 0.52389 0.52759 0.52857 0.53061 0.57680 0.82909 0.89370 0.91971</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05276695D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148783 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000213 0.000043 0.009432 0.001488</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">-1.958171e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 24 25 26 26 27 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">13 38 17 43 19 20 25 44 28 45 8 9 13 10 30 31 11 16 12 32 33 12 17 18 14 15 19 16 20 34 24 23 35 21 22 22 25 26 24 27 36 29 28 37 39 40 41 29 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3734 1.0493 1.4044 0.9916 1.3013 1.2724 1.3903 0.9921 1.3951 0.9898 1.5142 1.425 1.4225 1.5467 1.1021 1.1101 1.4833 1.4286 1.522 1.1046 1.11 1.4327 1.43 1.4071 1.4384 1.4262 1.4712 1.4071 1.487 1.0957 1.4118 1.4212 1.0967 1.4755 1.5059 1.4375 1.4322 1.405 1.4108 1.5178 1.0946 1.4173 1.4107 1.0926 1.1038 1.1042 1.1075 1.4115 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 17 25 28 8 8 9 7 7 7 10 10 30 7 7 11 8 8 8 12 12 32 9 9 12 10 10 11 1 1 7 13 13 15 14 14 16 9 9 15 2 2 11 12 12 23 3 3 14 4 4 15 19 19 22 20 20 21 18 18 24 17 17 23 5 5 21 22 22 28 23 23 23 39 39 40 6 6 26 25 25 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">38 43 44 45 9 13 13 10 30 31 30 31 31 11 16 16 12 32 33 32 33 33 12 17 17 11 18 18 7 14 14 15 19 19 16 20 20 15 34 34 11 24 24 23 35 35 14 21 21 15 22 22 22 25 25 21 26 26 24 27 27 23 36 36 21 29 29 28 37 37 39 40 41 40 41 41 26 29 29 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">105.9705 111.6368 110.753 112.045 119.3114 120.7108 119.9557 109.4718 109.6898 109.7403 111.6906 109.3139 106.8912 118.3894 118.9608 122.6097 110.4921 110.3549 108.8783 110.0881 110.0586 106.895 118.8687 123.6958 117.4334 118.0778 121.3541 120.5677 118.2305 120.8564 120.9131 118.2661 119.5027 122.2027 120.7699 120.0145 119.2144 121.0205 121.9587 116.7743 123.8798 114.8642 121.2357 121.3606 119.2023 119.437 118.811 122.23 118.9568 121.6885 120.6425 117.6676 119.7463 123.1026 117.1508 121.4087 116.6212 121.97 118.4128 120.8775 120.663 120.7651 117.9492 121.2677 119.3404 119.8078 120.8517 119.5261 119.6194 120.8544 111.5038 111.4377 110.9608 108.1819 107.3082 107.247 116.768 122.9103 120.3217 120.1795 119.5145 120.306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">38 38 43 43 44 44 45 45 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 7 30 30 30 31 31 31 7 7 16 16 7 7 11 11 8 8 32 32 33 33 9 9 17 17 9 9 12 12 10 10 11 11 1 1 7 7 13 13 19 19 13 13 15 15 14 14 20 20 14 14 16 16 2 2 11 11 12 12 35 35 3 3 14 14 4 4 15 15 19 19 25 25 19 19 22 22 20 20 21 21 18 18 27 27 18 18 18 24 24 24 5 5 21 21 22 22 37 37 6 6 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">13 13 17 17 25 25 28 28 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 24 24 24 24 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">7 14 11 24 21 29 26 29 10 30 31 10 30 31 11 16 11 16 1 14 1 14 12 32 33 12 32 33 12 32 33 12 17 12 17 15 34 15 34 11 18 11 18 11 18 10 18 10 18 2 24 2 24 23 35 23 35 15 19 15 19 16 20 16 20 3 21 3 21 9 34 9 34 4 22 4 22 23 36 23 36 24 27 24 27 22 25 22 25 21 26 21 26 20 26 20 26 5 29 5 29 28 37 28 37 17 36 17 36 39 40 41 39 40 41 28 42 28 42 6 29 6 29 25 42 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-179.8183 0.1062 -9.2232 169.1548 -179.8172 0.0953 -179.8684 0.1595 37.1216 160.0017 -82.8509 -141.1671 -18.287 98.8604 2.9372 -174.8224 -178.761 3.4795 -2.7265 177.349 178.9957 -0.9287 -55.4167 -177.4047 65.565 -177.1006 60.9114 -56.1189 64.8167 -57.1713 -174.2016 -25.316 154.1322 152.3568 -28.195 -3.5564 170.5547 178.7835 -7.1053 36.5433 -143.6907 158.6881 -21.5459 -83.7337 96.0323 3.9008 -175.8672 -175.5819 4.6501 -6.6267 175.0944 172.8288 -5.4501 179.2294 -0.6827 -1.0103 179.0776 178.4705 0.3683 -1.6071 -179.7093 1.5662 -178.0359 179.6142 0.0121 -0.9546 178.52 -178.9792 0.4955 1.0152 -173.3895 -179.3795 6.2158 180.0737 -0.3565 0.4653 180.0351 -175.8439 2.6327 2.5812 -178.9422 -2.0 -179.53 177.9119 0.3818 178.812 -0.974 -0.6439 179.5701 179.7742 -0.167 0.1996 -179.7415 0.3016 -179.7604 -179.8999 0.0381 -0.3729 179.7156 179.836 -0.0756 179.9877 -0.0777 0.0469 179.9815 1.2208 -177.2047 178.7563 0.3308 -153.0604 -32.0624 87.378 29.4652 150.4632 -90.0964 -179.8824 0.1037 0.0288 -179.9851 179.931 -0.0962 -0.0027 179.9701 -179.9698 0.0442 0.0591</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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</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="0.2019"
                                 y3="3.2351"
                                 z3="-0.2305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8421"
                                 y3="-2.5553"
                                 z3="-0.7088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.6365"
                                 y3="2.5730"
                                 z3="-0.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.4050"
                                 y3="-2.6121"
                                 z3="0.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.1490"
                                 y3="2.0679"
                                 z3="-0.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.4441"
                                 y3="-2.4763"
                                 z3="0.1922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4212"
                                 y3="1.5042"
                                 z3="-0.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5089"
                                 y3="2.5481"
                                 z3="-0.1752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7710"
                                 y3="0.1360"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7410"
                                 y3="2.1430"
                                 z3="0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2057"
                                 y3="-0.2449"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1793"
                                 y3="0.7375"
                                 z3="0.2992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0760"
                                 y3="1.9019"
                                 z3="-0.1209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9428"
                                 y3="0.9489"
                                 z3="-0.0586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6191"
                                 y3="-0.4019"
                                 z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7260"
                                 y3="-0.8034"
                                 z3="0.0599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6595"
                                 y3="-1.5438"
                                 z3="-0.2923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.5421"
                                 y3="0.4076"
                                 z3="0.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3542"
                                 y3="1.3843"
                                 z3="-0.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6859"
                                 y3="-1.4229"
                                 z3="0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4204"
                                 y3="0.3653"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0978"
                                 y3="-0.9896"
                                 z3="0.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.9602"
                                 y3="-0.8887"
                                 z3="0.0605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.0206"
                                 y3="-1.8616"
                                 z3="-0.2616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.7622"
                                 y3="0.7637"
                                 z3="-0.0445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.1172"
                                 y3="-1.9466"
                                 z3="0.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.4109"
                                 y3="-1.2310"
                                 z3="0.0964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.4533"
                                 y3="-1.5453"
                                 z3="0.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.7750"
                                 y3="-0.1930"
                                 z3="0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1696"
                                 y3="3.5208"
                                 z3="0.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7728"
                                 y3="2.6725"
                                 z3="-1.2333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.5475"
                                 y3="2.8574"
                                 z3="0.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.5224"
                                 y3="2.1868"
                                 z3="1.7081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.9242"
                                 y3="-1.8578"
                                 z3="0.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.2740"
                                 y3="1.1717"
                                 z3="0.5956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.3438"
                                 y3="-2.8715"
                                 z3="-0.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.8862"
                                 y3="-3.0062"
                                 z3="0.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.1337"
                                 y3="3.3792"
                                 z3="-0.4514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.5633"
                                 y3="-2.2802"
                                 z3="0.3719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.9414"
                                 y3="-0.6252"
                                 z3="0.8389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.8623"
                                 y3="-1.0576"
                                 z3="-0.8855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.8189"
                                 y3="0.1117"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.2466"
                                 y3="-2.1916"
                                 z3="-1.3868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.1198"
                                 y3="2.1226"
                                 z3="-0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.3050"
                                 y3="-2.0247"
                                 z3="0.1601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.559225 0.000000 2.523581 7.523084 0.000000 5.984920 4.342823 5.342425 0.000000 5.083746 9.249648 2.563053 6.002707 0.000000 8.471353 9.330142 6.334819 5.040931 4.736764 0.000000 2.377522 4.346464 4.197194 5.000856 6.594589 8.819430 0.000000 2.797046 5.142027 5.145461 6.487235 7.673025 10.273061 1.510484 0.000000 3.680291 2.979265 5.039092 4.205037 7.185741 8.622855 1.413932 2.527724 0.000000 4.181583 4.968281 6.443223 7.020222 8.923842 11.192361 2.510189 1.528454 2.885393 0.000000 4.875937 2.443561 6.488681 5.186629 8.670015 9.906319 2.500057 2.883867 1.484441 2.528108 0.000000 5.070848 3.694144 7.074704 6.512667 9.432891 11.099396 2.887911 2.508698 2.501698 1.509733 1.415340 0.000000 1.366259 5.278595 2.794859 4.761314 5.227669 7.859922 1.403305 2.517841 2.450165 3.749596 3.797121 4.285952 0.000000 2.409397 5.198812 2.349565 3.599899 4.353251 6.485306 2.428454 3.805952 2.833319 4.882915 4.317235 5.138932 1.396440 0.000000 3.670567 4.143955 3.600790 2.351204 5.162439 6.185308 2.794636 4.304841 2.450357 5.083652 3.828205 4.938820 2.411514 1.392289 0.000000 4.153891 2.852706 4.771042 2.798416 6.542146 7.363860 2.414202 3.803493 1.407001 4.254470 2.542549 3.789052 2.788160 2.422703 1.403940 0.000000 6.144275 1.365557 7.523353 5.198948 9.521421 10.158102 3.787432 4.252204 2.542987 3.802137 1.406369 2.413378 4.974304 5.239211 4.440540 3.045925 0.000000 6.427890 4.144407 8.476432 7.576443 10.830019 12.329183 4.285457 3.748479 3.797535 2.517871 2.450157 1.402861 5.685671 6.519863 6.221735 4.974110 2.785029 0.000000 2.842042 6.550051 1.224791 4.117634 2.877588 5.631336 3.777316 5.001119 4.310667 6.184866 5.794388 6.577047 2.484885 1.477396 2.493475 3.781079 6.691690 7.968352 0.000000 4.900617 4.738953 4.117555 1.224871 4.923571 4.874081 4.273082 5.783362 3.794141 6.514567 5.032700 6.253256 3.769947 2.491285 1.478551 2.490720 5.361978 7.459801 2.892764 0.000000 4.317415 6.944595 2.348233 3.601694 2.429375 4.154662 4.974170 6.320304 5.196464 7.407362 6.654156 7.615376 3.820569 2.545746 2.904949 4.308643 7.337945 8.969847 1.476712 2.494516 0.000000 5.131427 6.193391 3.601652 2.347612 3.688413 3.663373 5.164007 6.634470 4.998087 7.542367 6.347872 7.482415 4.298216 2.901961 2.547815 3.828391 6.790274 8.756072 2.493625 1.477197 1.396241 0.000000 7.420370 3.618277 9.270559 7.565361 11.497640 12.506178 5.133100 4.876333 4.313311 3.800577 2.829407 2.423450 6.514919 7.144394 6.597329 5.234895 2.418025 1.391147 8.620838 7.664907 9.464364 9.058586 0.000000 7.297385 2.329607 8.848951 6.485458 10.903059 11.490132 4.931192 5.075584 3.822650 4.298302 2.444472 2.788835 6.215529 6.595624 5.833159 4.434720 1.398046 2.405697 8.059312 6.731170 8.733235 8.172294 1.390371 0.000000 5.190255 8.323607 2.794612 4.767049 1.363649 3.658198 6.227693 7.487994 6.563366 8.640982 8.031599 8.948142 4.970867 3.823913 4.304700 5.708506 8.735616 10.317749 2.487128 3.777448 1.399966 2.420767 10.849484 10.131264 0.000000 6.505824 7.038679 4.767357 2.793007 4.155185 2.386771 6.529657 8.013392 6.247793 8.871763 7.519576 8.721126 5.698091 4.301744 3.825718 4.977142 7.799778 9.943897 3.776534 2.487393 2.420518 1.399998 10.133187 9.147541 2.792899 0.000000 8.832193 4.824526 10.746892 8.923984 12.988048 13.911182 6.587074 6.195560 5.804213 5.014032 4.320371 3.789374 7.978912 8.634830 8.072912 6.698661 3.784433 2.497695 10.110996 9.098836 10.948885 10.511483 1.490969 2.497870 12.336249 11.550422 0.000000 7.110211 8.398054 4.998566 4.187124 3.635538 1.361285 7.523331 8.957794 7.418608 9.919592 8.756996 9.900952 6.520454 5.157421 4.968353 6.224008 9.122304 11.169638 4.270056 3.769409 2.793377 2.420538 11.432547 10.485767 2.416090 1.395341 12.868069 0.000000 6.548065 8.965208 4.188364 4.997787 2.351787 2.385109 7.394417 8.727952 7.553264 9.817336 8.980891 10.001425 6.216463 4.966011 5.160141 6.529681 9.536028 11.337470 3.768760 4.270908 2.420268 2.793746 11.755854 10.927579 1.394999 2.416447 13.226880 1.393481 0.000000 2.426707 6.180033 4.913005 7.098608 7.469024 10.495764 2.169052 1.095559 3.414622 2.134863 3.910688 3.434527 2.665603 4.045657 4.815642 4.560882 5.301884 4.592065 5.011279 6.269968 6.422720 6.935614 5.816454 6.108134 7.463917 8.331771 7.075385 9.153108 8.771453 0.000000 3.189195 5.254502 5.512272 6.886543 8.019806 10.653330 2.125542 1.097586 2.988186 2.168576 3.196395 2.840955 3.017282 4.261033 4.750690 4.235993 4.410091 3.909615 5.408283 6.201633 6.719991 7.042946 4.951321 5.153142 7.863395 8.409916 6.206238 9.343491 9.102860 1.769446 0.000000 4.810001 5.788200 7.215273 8.087181 9.745248 12.219669 3.444858 2.148997 3.912865 1.096403 3.407462 2.155629 4.605553 5.833077 6.121434 5.304952 4.547665 2.645427 7.076416 7.568223 8.360507 8.565735 4.020664 4.792860 9.554032 9.911256 5.002556 10.931312 10.771366 2.479649 2.439531 0.000000 4.327530 5.365792 6.452650 7.042340 8.866803 11.107366 2.843302 2.168995 3.198685 1.097483 2.989118 2.125321 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9.355540 8.668667 2.152004 1.087911 10.749785 9.528757 2.706604 10.896407 11.449194 7.171510 6.154392 5.859094 5.813886 4.590873 4.292300 0.000000 7.262127 6.808206 5.731839 2.512510 5.241790 2.612462 6.971970 8.480003 6.475730 9.211544 7.613967 8.892277 6.317475 4.938501 4.182485 5.114011 7.703722 10.027967 4.661093 2.713277 3.412360 2.170228 10.072914 8.993403 3.879948 1.087189 11.436487 2.144978 3.394493 8.903673 8.872794 10.273746 9.167558 4.945604 10.991785 9.260063 0.000000 0.968407 7.147834 1.727249 6.032302 4.235510 7.931043 3.190583 3.746405 4.375933 5.144696 5.671619 5.980798 1.937787 2.469229 3.847009 4.605872 6.872846 7.350413 2.366188 4.866387 3.808056 4.819530 8.294602 8.085630 4.491372 6.134270 9.724414 6.575768 5.876248 3.369428 4.046175 5.772842 5.269205 5.665935 7.800211 9.001784 6.986538 0.000000 9.543571 4.851116 11.308904 8.976159 13.445069 14.009925 7.228612 7.011331 6.287771 5.851761 4.823925 4.534672 8.590255 9.108576 8.401919 7.001925 4.027791 3.363083 10.583006 9.292501 11.304494 10.742865 2.145500 2.653652 12.702624 11.687336 1.095421 13.039686 13.505045 7.923003 7.074941 5.957633 6.169959 6.654416 3.691605 2.458576 11.473392 10.408864 0.000000 9.075179 5.667762 11.097456 9.576849 13.400307 14.518519 6.920611 6.372620 6.275119 5.034727 4.824633 4.037527 8.316969 9.067100 8.600932 7.259517 4.523064 2.658710 10.531046 9.687654 11.436964 11.071164 2.144876 3.357210 12.809797 12.150228 1.095322 13.445284 13.747257 7.135423 6.471728 4.879960 5.309465 7.152056 2.463385 3.687708 12.080314 10.002876 1.760703 0.000000 9.159019 5.241826 11.131367 9.458826 13.402220 14.416908 6.978301 6.493419 6.268317 5.434732 4.809009 4.265019 8.364791 9.068605 8.556517 7.203137 4.272213 3.006756 10.534246 9.607038 11.405185 11.002869 2.131063 3.018431 12.782895 12.057144 1.094512 13.362715 13.695054 7.385234 6.319622 5.295890 6.007298 7.069985 3.112255 3.126968 11.960981 10.040003 1.779103 1.779545 0.000000 7.320907 10.047738 4.856305 6.063500 2.576053 2.621705 8.357379 9.642422 8.589951 10.771858 10.030942 11.019923 7.124624 5.935779 6.221118 7.600392 10.612531 12.369179 4.643524 5.358547 3.408019 3.881404 12.818319 12.005775 2.158136 3.399616 14.293301 2.150516 1.087669 9.615210 10.004564 11.701067 10.684089 7.992369 13.149018 12.533577 4.286260 6.573140 14.584362 14.802203 14.754577 0.000000 6.064755 0.972924 6.928816 4.002111 8.625224 8.837565 4.005435 4.899136 2.744862 5.010349 2.574816 3.893270 4.803202 4.668954 3.666164 2.516399 1.901016 4.539835 5.969295 4.277822 6.366237 5.671220 4.193215 3.011653 7.723914 6.551738 5.458262 7.873289 8.386701 5.928555 4.894887 5.838527 5.511484 2.102419 5.609068 3.291301 6.394035 6.582949 5.600730 6.311743 5.750943 9.456481 0.000000 6.022210 10.125194 3.512477 6.690379 0.972344 4.622424 7.566555 8.639248 8.138074 9.891276 9.622364 10.401188 6.199766 5.309037 6.054970 7.447634 10.445083 11.797328 3.837630 5.682803 3.223432 4.343752 12.451320 11.832018 1.923334 4.544796 13.942143 3.737449 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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6444 0.0448 2.9446</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">394.4752 25.5637 -5.1970 -37.5139 34.0830 2.7015 6.9873 -0.3657 -5.5853 -7.4434</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 z3="-0.34323">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.885956"
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                                 z3="-1.123492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.60962"
                                 y3="2.709296"
                                 z3="-0.290807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.405884"
                                 y3="-2.653547"
                                 z3="0.29085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-0.225424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-2.602193"
                                 z3="0.347052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.457304"
                                 y3="1.545196"
                                 z3="-0.194661">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.571516"
                                 z3="-0.226779">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.786387"
                                 y3="0.162295"
                                 z3="-0.095436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.70989"
                                 y3="2.125963"
                                 z3="0.719145">
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-3.696958"
                                 y3="-1.499801"
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                                 x3="2.365687"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6820"
                                 y3="-1.419146"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="3.44393"
                                 y3="0.437409"
                                 z3="-0.043906">
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                           <atom elementType="C"
                                 id="a22"
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                           <atom elementType="C"
                                 id="a23"
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                           <atom elementType="C"
                                 id="a24"
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                                 id="a25"
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                           <atom elementType="C"
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                                 y3="-1.942534"
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                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.469487"
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                           <atom elementType="C"
                                 id="a28"
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                                 id="a42"
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                                 y3="0.067613"
                                 z3="0.036334">
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                           </atom>
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                                 id="a43"
                                 x3="-1.985486"
                                 y3="-2.124529"
                                 z3="-1.34051">
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                           </atom>
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                                 id="a44"
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                                 y3="2.201438"
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                                 id="a45"
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                                 y3="-2.26572"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.417253 2.448007 13.344814 1.411475 0.000000 2.402586 6.193579 4.868484 7.173938 7.523689 10.557642 2.152156 1.102094 3.422886 2.206149 3.928591 3.490336 2.642896 4.065431 4.836129 4.583303 5.316576 4.660551 5.014298 6.297140 6.426129 6.949543 5.898204 6.149685 7.538669 8.346959 7.187449 9.201484 8.850579 0.000000 3.338273 5.144679 5.658832 7.055999 8.255037 10.860372 2.158838 1.110143 3.000616 2.181898 3.124144 2.801023 3.134102 4.420870 4.877427 4.316517 4.290544 3.853441 5.578453 6.345565 6.893124 7.205416 4.892002 5.048082 8.111995 8.568615 6.170331 9.548165 9.350675 1.777078 0.000000 4.861371 5.856037 7.225486 8.112584 9.824467 12.229313 3.463653 2.191156 3.924873 1.104610 3.428135 2.166033 4.632119 5.877643 6.129912 5.306965 4.583522 2.671509 7.106782 7.567106 8.378411 8.569120 4.077965 4.840359 9.637074 9.895869 5.085051 10.952832 10.840693 2.560791 2.505026 0.000000 4.259356 5.463164 6.315457 6.899223 8.769313 10.916100 2.776980 2.176104 3.123500 1.109963 3.006422 2.169682 3.807392 4.843086 5.006571 4.277851 4.313485 3.120406 6.059424 6.357101 7.218752 7.337721 4.390925 4.856601 8.481977 8.617819 5.598187 9.673370 9.616692 2.510684 3.091406 1.778995 0.000000 5.290016 2.489496 5.794709 2.471744 7.316314 7.364808 3.462278 4.737249 2.213246 4.866536 2.829217 4.154961 3.917657 3.429124 2.137647 1.095669 2.902736 5.126746 4.671168 2.648644 4.943019 4.142883 5.156942 4.186746 6.342268 5.032337 6.563628 6.398498 6.956437 5.549406 5.179810 5.934154 4.882832 0.000000 6.908170 5.302972 9.090290 8.568816 11.567180 13.210245 4.937065 4.110759 4.674271 2.755532 3.454405 2.165301 6.319458 7.301689 7.096024 5.908310 3.906018 1.096715 8.698674 8.373822 9.776846 9.635301 2.180530 3.427143 11.146210 10.830014 2.761130 12.053817 12.199734 4.833410 4.197101 2.441569 3.252664 6.130434 0.000000 8.282203 2.534486 9.728994 6.850406 11.685857 11.812404 5.903550 6.118127 4.719169 5.440230 3.450133 3.919142 7.145109 7.423407 6.509080 5.128259 2.153997 3.438581 8.855987 7.244347 9.426028 8.728210 2.188908 1.094579 10.844682 9.559379 2.777706 10.943295 11.527017 7.202403 6.032881 5.917219 5.935610 4.659213 4.350904 0.000000 7.283636 6.874787 5.858078 2.425368 5.318999 2.617491 6.969327 8.480615 6.435761 9.098490 7.563682 8.819630 6.320709 4.907651 4.128212 5.052548 7.701527 9.941660 4.683717 2.649547 3.468254 2.164517 10.025669 8.972371 3.928710 1.092625 11.404142 2.182847 3.442651 8.872195 8.968701 10.194061 8.901766 4.873377 10.891465 9.237870 0.000000 1.049326 7.192591 1.531579 6.059862 4.173337 7.927599 3.251068 3.884025 4.409672 5.204115 5.723468 6.069863 1.944324 2.410492 3.827845 4.616998 6.928842 7.453841 2.249588 4.836526 3.687554 4.737892 8.421279 8.172580 4.448230 6.068298 9.885293 6.533011 5.850780 3.429691 4.349704 5.892630 5.178322 5.677490 7.917755 9.070250 6.897221 0.000000 9.657410 4.945502 11.429329 9.014721 13.586315 14.002144 7.313321 7.084195 6.364588 5.965861 4.907227 4.616246 8.688059 9.219889 8.464652 7.059994 4.100746 3.436239 10.688051 9.338016 11.408530 10.814723 2.179493 2.708626 12.840511 11.714920 1.103753 13.093027 13.611228 8.054554 7.039332 6.056086 6.372720 6.696857 3.767357 2.536914 11.427723 10.562635 0.000000 9.200347 5.775257 11.205698 9.587484 13.536813 14.493534 7.009796 6.462072 6.345701 5.149696 4.904815 4.111466 8.416965 9.173208 8.647662 7.297806 4.599984 2.728713 10.627822 9.707715 11.520287 11.116138 2.179041 3.416668 12.937102 12.148924 1.104244 13.476097 13.839603 7.291050 6.475035 4.974653 5.511080 7.156609 2.535121 3.772062 11.998390 10.171302 1.788364 0.000000 9.269501 5.338449 11.266569 9.609192 13.592470 14.531199 7.060363 6.542876 6.368184 5.527771 4.900164 4.342293 8.472808 9.218063 8.681962 7.322991 4.342941 3.070759 10.679193 9.739748 11.567420 11.155228 2.175563 3.079231 12.987515 12.184794 1.107539 13.516769 13.886923 7.467520 6.273308 5.378363 6.174587 7.198379 3.163598 3.209891 12.027707 10.239445 1.781095 1.780789 0.000000 7.453073 10.170520 5.042389 6.129335 2.661690 2.733249 8.482347 9.791481 8.680067 10.821579 10.115793 11.107442 7.240298 5.998320 6.292340 7.672465 10.719273 12.451630 4.733482 5.419405 3.468934 3.915014 12.931158 12.112610 2.179981 3.445143 14.427000 2.183317 1.099352 9.713384 10.275805 11.790924 10.576434 8.055340 13.228363 12.621740 4.354264 6.566919 14.704966 14.912025 14.961668 0.000000 5.917682 0.991583 6.751499 3.800340 8.419707 8.562961 3.880571 4.861585 2.611401 5.028163 2.586312 3.984411 4.628753 4.451518 3.407888 2.296443 1.995590 4.706034 5.744004 4.022403 6.141926 5.430509 4.428942 3.224265 7.520599 6.292396 5.754885 7.629150 8.166299 5.856001 4.888187 5.940270 5.442712 1.953564 5.787704 3.506745 6.098983 6.442153 5.874489 6.572499 6.152359 9.247369 0.000000 6.109907 10.253886 3.620385 6.838391 0.992059 4.842227 7.679139 8.771575 8.237543 9.949090 9.720553 10.504646 6.292783 5.367907 6.155031 7.549678 10.564670 11.903359 3.904034 5.797386 3.272151 4.422041 12.593080 11.961494 1.973473 4.665838 14.109745 3.870315 2.464917 8.479559 9.228553 10.800546 9.734812 8.207216 12.555812 12.622480 5.742222 5.101701 14.550046 14.518292 14.574564 2.260818 9.319274 0.000000 9.074398 10.316092 6.882740 5.933249 4.893229 0.989761 9.588604 11.028976 9.439838 11.884649 10.748901 11.900483 8.552089 7.156122 6.973400 8.196811 11.082297 13.143487 6.209414 5.709948 4.744785 4.417884 13.396102 12.414222 3.954172 3.241619 14.828210 1.990579 2.547557 11.145573 11.520338 12.932872 11.624732 8.266643 14.020916 12.747666 3.592875 8.329794 14.931254 15.380523 15.421588 2.390331 9.459878 4.641114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3865944 0.0828845 0.0693238</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= 304 304 304 304 304 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 21321 NPrTT= 111342 LenC2= 16803 LenP2D= 52138.</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= 322 RedAO= T EigKep= 1.25D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 303 303 303 303 303 MxSgAt= 45 MxSgA2= 45.</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">-1335.24584112758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.40821927106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162378143484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.55456103135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146341760286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.62748355950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.927077471852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.64783483578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.020351276283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73020010314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082365267365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73111907255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000918969402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73135984326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240770710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73143328994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073446678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73144535315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012063217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73144860379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003250634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73145136556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002761770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73144669516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004670399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73143071654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015978620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73135804952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072667014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140935774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051308221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140675053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002607214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140951729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002766755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140962514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140962622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140962625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140962637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.73140962642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1335.73140963</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">1.331524839226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.325915189966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056071061257e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333556 IEndB=      333556 NGot=   402653184 MDV=   402440275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440275 LenY=   402336150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.20362376e+00 7.57529379e-01 -4.49493945e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043048391 0.011805066 0.000416789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012297053 -0.027293969 -0.006058483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015663100 0.085607103 -0.010576943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014352185 -0.067635380 0.004487346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015288103 0.022641420 -0.001698524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350773 -0.025917332 0.001872444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012889324 0.012485749 -0.000537191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001702073 0.001408440 0.007496282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690175 0.001130430 0.001113481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000450107 -0.004945251 -0.005395568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013093807 0.009875419 0.001197766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008407351 0.008286709 0.004056773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006739645 0.006525026 -0.000973882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027090520 0.001326130 -0.002085790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009266798 -0.010154072 0.000315249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008208210 -0.010718099 0.003951002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025408889 0.007282275 0.000323736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010406898 0.011436777 0.000421241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014414560 -0.069648613 0.005596711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002802268 0.040623687 -0.002239479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018457954 0.025040697 -0.000833821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012546689 -0.009246086 0.000940032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011547823 -0.006186102 0.005086911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073059 -0.005376607 0.002924350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016664111 -0.006737409 0.000557354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006855596 -0.015690718 0.000925616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007094596 -0.003603520 0.003484326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008864309 0.010685366 -0.000757003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646898 -0.002807400 0.000098804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006935749 0.003525122 -0.002748107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003207557 0.002440585 -0.006926227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381376 0.002414874 0.001142968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003088203 0.002826025 0.007044515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385080 -0.005827070 0.000643148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003346444 0.004452340 0.001137814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871934 -0.004697022 -0.001625835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003688967 -0.003389858 0.000260425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037450053 0.002690503 0.002029249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002083468 -0.005718186 -0.001069874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388797 0.004318421 0.001796232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006601394 0.000249492 -0.005712048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007991553 0.003385405 -0.000211385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018618507 -0.001568492 -0.009647927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017159580 0.003920050 -0.000214432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017197850 0.000778074 -0.000008046</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085607103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015408406</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76951848799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76959926733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080779340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76955300951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046257810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960470420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051694683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960759077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002886574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960768537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960770721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960770778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960770797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960770797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960770794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1335.76960771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.329510988725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.259916003688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.024148320789e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333556 IEndB=      333556 NGot=   402653184 MDV=   402440275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440275 LenY=   402336150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="322">-18.825817 -18.820695 -18.790425 -18.778493 -18.767308 -18.763319 -10.010099 -10.006825 -10.004303 -10.001131 -9.983693 -9.971435 -9.948450 -9.945112 -9.944975 -9.940608 -9.935707 -9.932795 -9.928834 -9.926179 -9.921212 -9.920617 -9.920133 -9.919871 -9.905552 -9.903310 -9.898940 -9.898114 -9.893966 -1.006685 -1.004531 -0.979575 -0.970050 -0.957517 -0.944395 -0.816525 -0.808621 -0.785122 -0.754992 -0.729666 -0.713725 -0.710542 -0.699166 -0.686356 -0.663304 -0.638560 -0.632699 -0.609767 -0.599070 -0.576401 -0.570285 -0.552471 -0.548706 -0.535538 -0.516662 -0.512901 -0.500479 -0.480367 -0.471029 -0.461598 -0.449686 -0.443852 -0.436915 -0.429035 -0.419311 -0.414919 -0.408265 -0.399760 -0.389728 -0.388237 -0.385658 -0.378070 -0.376626 -0.369007 -0.365864 -0.363808 -0.359093 -0.355712 -0.353107 -0.349024 -0.346977 -0.343101 -0.341162 -0.330339 -0.325395 -0.323375 -0.316682 -0.307862 -0.305140 -0.296201 -0.291169 -0.284511 -0.275080 -0.255521 -0.243775 -0.224882 -0.223771 -0.213986 -0.209186 -0.207018 -0.194269 -0.140108 -0.093063 -0.067194 -0.051751 -0.031998 -0.022989 -0.001419 0.003775 0.010977 0.014002 0.055974 0.060110 0.075020 0.088522 0.095567 0.098084 0.103723 0.106480 0.119342 0.127461 0.133463 0.142892 0.146472 0.147848 0.152544 0.156052 0.157534 0.158981 0.164602 0.166432 0.170863 0.176824 0.178191 0.180752 0.184465 0.194429 0.197563 0.203143 0.203608 0.214758 0.224536 0.231888 0.234730 0.235652 0.241397 0.243543 0.246885 0.251550 0.259163 0.263886 0.268325 0.271909 0.274480 0.280053 0.283808 0.285865 0.292512 0.295355 0.303661 0.309594 0.313748 0.318213 0.326413 0.328022 0.333196 0.335412 0.340666 0.344763 0.345618 0.347309 0.352149 0.357513 0.361364 0.369513 0.371511 0.373844 0.380068 0.381802 0.384351 0.388007 0.396530 0.401010 0.406855 0.409846 0.416555 0.418617 0.424885 0.431055 0.435705 0.443780 0.453474 0.463779 0.464966 0.470470 0.476027 0.480909 0.489339 0.497493 0.500125 0.505159 0.515755 0.517822 0.527214 0.534698 0.542137 0.548981 0.561022 0.566311 0.571914 0.587836 0.593341 0.600104 0.605757 0.612220 0.615963 0.622523 0.633614 0.643571 0.654095 0.663539 0.668466 0.673893 0.690888 0.701675 0.715315 0.716224 0.726446 0.743453 0.752918 0.755493 0.764568 0.778445 0.782817 0.798852 0.817699 0.831648 0.835019 0.838004 0.850775 0.867361 0.872353 0.887082 0.889135 0.895609 0.915664 0.923947 0.937499 0.948574 0.963087 0.972967 0.980575 0.989082 0.993762 1.001022 1.012320 1.023601 1.037168 1.040008 1.050202 1.076729 1.078555 1.081941 1.091265 1.106577 1.115964 1.124128 1.128842 1.135621 1.160948 1.170227 1.182456 1.197857 1.209033 1.230591 1.243806 1.253596 1.264629 1.277788 1.279486 1.301006 1.308220 1.337601 1.376413 1.395838 1.417325 1.457995 1.644124 1.685806 1.718706 1.723441 1.732529 1.784596 22.229001 22.395262 22.449245 22.494938 22.533242 22.555388 22.579661 22.591415 22.609058 22.624783 22.630200 22.648349 22.670440 22.680435 22.691804 22.713218 22.717606 22.729509 22.746211 22.761939 22.773853 22.804818 22.818375 41.477925 41.502045 41.524634 41.530110 41.552965 41.563647</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">29.116558 29.116159 29.116456 29.115697 29.116772 29.116989 15.955840 15.956373 15.954710 15.953829 15.954057 15.955651 15.952446 15.952865 15.952178 15.953114 15.951222 15.951022 15.952491 15.952148 15.956228 15.952105 15.952966 15.953408 15.956553 15.956267 15.953132 15.953338 15.955903 2.563451 2.588447 2.433084 2.569915 2.596626 2.692665 1.615718 1.553204 1.547647 1.564287 1.599698 1.782488 1.700610 1.644341 1.706654 1.669797 1.584741 1.637929 1.666883 1.671661 1.708417 1.555233 1.684401 1.645820 1.748241 1.658209 1.608776 1.451734 1.609049 1.478580 1.775676 1.421519 1.684128 1.502871 1.322823 1.439646 1.176589 1.375629 1.492208 1.482297 1.282825 1.610648 1.889954 1.201050 1.551741 1.783420 1.580813 1.666012 1.423536 1.792391 1.476414 1.759653 1.556531 1.450561 1.719177 1.417034 2.246979 1.526093 2.077375 1.671946 1.716415 1.762334 1.669371 1.601281 1.415204 1.673159 1.809848 2.408668 2.470728 1.599504 1.478017 1.618644 1.894136 1.767994 1.627253 1.641092 1.543124 1.757242 1.427554 1.976774 1.764279 1.547621 1.811496 1.963226 1.854582 1.556159 1.262555 1.332349 1.556247 1.548737 1.741548 1.491101 1.686132 2.088269 1.684661 1.898816 1.455646 1.744227 2.192026 1.260117 1.418653 1.432809 1.231196 1.750121 1.159857 1.495398 1.295349 1.675336 1.632600 1.441268 1.719466 1.558620 1.836680 1.406507 1.891911 1.360284 1.614690 1.694239 1.464624 1.439477 1.526160 1.694703 1.503944 1.809600 1.579697 1.812561 1.594342 1.418002 1.606303 1.847874 1.589089 1.450134 1.515226 1.910167 2.315931 1.764324 1.801409 1.568544 1.732662 1.695659 1.824582 1.496090 1.867951 2.086214 2.132746 2.355168 2.111552 1.773968 1.712353 1.673171 2.069067 1.666759 1.758841 1.811079 1.946771 2.220908 2.223507 2.128283 2.572306 2.229559 1.952208 2.301424 1.975944 2.115979 1.933296 2.701371 2.179900 1.678816 2.214902 2.092762 2.322029 2.111241 1.792333 2.217054 2.292616 2.138585 1.995067 2.159653 2.042511 2.902856 2.184829 2.489072 2.354398 2.162271 2.644251 2.615168 2.635763 2.120500 3.025880 2.946771 2.876039 2.646867 2.557372 2.705250 2.276704 2.244784 2.509243 2.517236 2.315900 2.553903 2.400495 2.476416 2.520806 2.557083 2.445560 2.227100 2.318613 2.433662 2.530964 2.971015 2.360381 2.442602 2.747727 2.432810 3.013060 2.665308 2.799485 2.742293 2.735283 2.876373 2.673942 2.836081 2.704450 2.797308 2.809187 2.825538 2.716534 2.958421 2.745510 2.617870 2.807859 2.737095 2.758846 2.659312 2.845352 2.870681 2.814615 2.801018 2.977692 2.995463 3.028645 3.072313 2.988248 3.042913 3.048276 3.071803 3.085973 3.148136 2.868827 2.752159 3.057608 2.951897 2.777351 3.195130 2.890633 2.902384 2.770800 2.998410 5.158418 5.048074 5.172792 5.098656 5.195683 5.127361 57.413982 57.409698 57.411014 57.410749 57.413020 57.412733 57.412761 57.413119 57.411470 57.406079 57.404986 57.399274 57.402900 57.389480 57.390414 57.397915 57.396112 57.402404 57.400476 57.395354 57.385152 57.387212 57.383605 105.846597 105.844871 105.845740 105.844499 105.846700 105.839519</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.329510988725D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9578.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T14:28:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.392999 -0.411117 -0.233747 -0.162108 -0.363834 -0.392969 0.194229 -0.591476 0.315518 -0.623307 -0.005055 0.414038 -0.070289 0.039958 0.270891 -0.732541 0.130736 -0.667039 -0.027473 -0.265862 0.093761 0.399151 0.546580 -0.580848 0.269711 -0.598972 -0.821335 0.385916 -0.691347 0.277375 0.237725 0.233214 0.241131 0.356080 0.250818 0.265180 0.315455 0.391111 0.229325 0.226334 0.238430 0.218149 0.371274 0.359541 0.360688</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.76332 -10.01010 -10.00682 -10.00430 -10.00113 -9.98369 -9.97144 -9.94845 -9.94511 -9.94497 -9.94061 -9.93571 -9.93279 -9.92883 -9.92618 -9.92121 -9.92062 -9.92013 -9.91987 -9.90555 -9.90331 -9.89894 -9.89811 -9.89397 -1.00669 -1.00453 -0.97958 -0.97005 -0.95752 -0.94440 -0.81653 -0.80862 -0.78512 -0.75499 -0.72967 -0.71372 -0.71054 -0.69917 -0.68636 -0.66330 -0.63856 -0.63270 -0.60977 -0.59907 -0.57640 -0.57029 -0.55247 -0.54871 -0.53554 -0.51666 -0.51290 -0.50048 -0.48037 -0.47103 -0.46160 -0.44969 -0.44385 -0.43692 -0.42903 -0.41931 -0.41492 -0.40827 -0.39976 -0.38973 -0.38824 -0.38566 -0.37807 -0.37663 -0.36901 -0.36586 -0.36381 -0.35909 -0.35571 -0.35311 -0.34902 -0.34698 -0.34310 -0.34116 -0.33034 -0.32540 -0.32337 -0.31668 -0.30786 -0.30514 -0.29620 -0.29117 -0.28451 -0.27508 -0.25552 -0.24377 -0.22488 -0.22377 -0.21399 -0.20919 -0.20702 -0.19427</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.14011 -0.09306 -0.06719 -0.05175 -0.03200 -0.02299 -0.00142 0.00377 0.01098 0.01400 0.05597 0.06011 0.07502 0.08852 0.09557 0.09808 0.10372 0.10648 0.11934 0.12746 0.13346 0.14289 0.14647 0.14785 0.15254 0.15605 0.15753 0.15898 0.16460 0.16643 0.17086 0.17682 0.17819 0.18075 0.18447 0.19443 0.19756 0.20314 0.20361 0.21476 0.22454 0.23189 0.23473 0.23565 0.24140 0.24354 0.24688 0.25155 0.25916 0.26389 0.26833 0.27191 0.27448 0.28005 0.28381 0.28586 0.29251 0.29535 0.30366 0.30959 0.31375 0.31821 0.32641 0.32802 0.33320 0.33541 0.34067 0.34476 0.34562 0.34731 0.35215 0.35751 0.36136 0.36951 0.37151 0.37384 0.38007 0.38180 0.38435 0.38801 0.39653 0.40101 0.40685 0.40985 0.41656 0.41862 0.42488 0.43106 0.43571 0.44378 0.45347 0.46378 0.46497 0.47047 0.47603 0.48091 0.48934 0.49749 0.50012 0.50516 0.51575 0.51782 0.52721 0.53470 0.54214 0.54898 0.56102 0.56631 0.57191 0.58784 0.59334 0.60010 0.60576 0.61222 0.61596 0.62252 0.63361 0.64357 0.65410 0.66354 0.66847 0.67389 0.69089 0.70167 0.71532 0.71622 0.72645 0.74345 0.75292 0.75549 0.76457 0.77845 0.78282 0.79885 0.81770 0.83165 0.83502 0.83800 0.85078 0.86736 0.87235 0.88708 0.88914 0.89561 0.91566 0.92395 0.93750 0.94857 0.96309 0.97297 0.98058 0.98908 0.99376 1.00102 1.01232 1.02360 1.03717 1.04001 1.05020 1.07673 1.07855 1.08194 1.09127 1.10658 1.11596 1.12413 1.12884 1.13562 1.16095 1.17023 1.18246 1.19786 1.20903 1.23059 1.24381 1.25360 1.26463 1.27779 1.27949 1.30101 1.30822 1.33760 1.37641 1.39584 1.41733 1.45800 1.64412 1.68581 1.71871 1.72344 1.73253 1.78460 22.22900 22.39526 22.44925 22.49494 22.53324 22.55539 22.57966 22.59142 22.60906 22.62478 22.63020 22.64835 22.67044 22.68043 22.69180 22.71322 22.71761 22.72951 22.74621 22.76194 22.77385 22.80482 22.81838 41.47793 41.50204 41.52463 41.53011 41.55296 41.56365</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="322">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="322">1.13230 0.85942 0.94690 0.89901 1.17212 1.04830 1.23382 0.32095 0.28755 0.49438 1.13230 0.85945 0.94737 0.90280 1.05596 1.15785 1.24366 0.25670 0.40402 0.45803 1.13249 0.85922 0.96350 0.89964 1.31972 1.03257 1.02601 0.45030 0.21615 0.39873 1.13254 0.85914 0.97638 0.86975 1.33276 1.06353 0.96490 0.41617 0.22119 0.34984 1.13235 0.85934 0.95692 0.89726 1.06968 1.08196 1.29246 0.25375 0.32213 0.50515 1.13231 0.85942 0.95116 0.89672 0.99569 1.15462 1.30345 0.20065 0.39553 0.51911 1.17435 0.81371 0.74987 0.45957 0.90837 0.91491 0.76853 -0.05881 -0.14752 0.21398 1.17422 0.81418 0.71906 0.67938 0.86960 0.91535 0.90457 0.13780 0.19982 0.18237 1.17435 0.81368 0.74766 0.49793 0.91712 0.92261 0.75842 -0.10808 -0.26673 0.21042 1.17424 0.81417 0.71918 0.69049 0.90314 0.87534 0.90232 0.21976 0.14269 0.18319 1.17423 0.81379 0.73641 0.50613 0.89717 0.89680 0.84601 -0.05401 -0.04074 0.19671 1.17440 0.81375 0.75586 0.41558 0.92227 0.88517 0.76779 -0.17768 -0.12598 0.13942 1.17443 0.81368 0.76771 0.39299 0.95805 0.79760 0.77705 0.12985 0.07084 0.19248 1.17421 0.81377 0.73797 0.49633 0.89934 0.91449 0.83485 -0.02576 -0.13055 0.26444 1.17431 0.81365 0.74692 0.50230 0.92702 0.90768 0.78416 -0.06489 -0.31398 0.21033 1.17429 0.81385 0.74019 0.63752 0.91293 0.95312 0.76842 0.24651 0.25165 0.22833 1.17445 0.81380 0.77008 0.36358 0.89134 0.83695 0.79661 0.03184 0.04305 0.15437 1.17432 0.81395 0.74255 0.59349 0.91697 0.90588 0.81250 0.21453 0.21323 0.26589 1.17452 0.81364 0.77981 0.36774 0.93723 0.84886 0.71161 0.11729 0.03315 0.17894 1.17455 0.81357 0.78211 0.41413 0.93154 0.86736 0.69039 0.34486 0.10070 0.19016 1.17424 0.81377 0.74018 0.50753 0.89103 0.90799 0.83882 -0.06313 -0.21634 0.23701 1.17437 0.81368 0.75115 0.50388 0.91554 0.91518 0.76665 -0.07410 -0.34105 0.22277 1.17444 0.81400 0.76020 0.38496 0.90087 0.90158 0.76239 -0.12685 -0.21739 0.14413 1.17430 0.81401 0.74380 0.58047 0.89504 0.92563 0.82149 0.15701 0.20797 0.24141 1.17446 0.81379 0.77398 0.35103 0.94994 0.78511 0.78597 -0.05899 0.02796 0.18001 1.17428 0.81396 0.74669 0.59710 0.89712 0.96967 0.77693 0.15639 0.23065 0.21301 1.17419 0.81431 0.72345 0.73374 0.87465 0.93256 0.92611 0.15776 0.24537 0.23258 1.17447 0.81393 0.77783 0.31532 0.88273 0.85431 0.78825 -0.05563 -0.08895 0.18734 1.17423 0.81410 0.73395 0.56880 0.91303 0.89919 0.85258 0.18477 0.16172 0.30148 0.50935 0.20797 0.50734 0.25962 0.51371 0.25060 0.50887 0.25852 0.50881 0.15983 0.51626 0.23980 0.51120 0.23038 0.50318 0.17520 0.43299 0.17918 0.50993 0.26034 0.50984 0.26433 0.50627 0.25622 0.51050 0.26830 0.47722 0.14881 0.48389 0.15455 0.48283 0.15331</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.394751 -0.418138 -0.298320 -0.186204 -0.370989 -0.408665 0.203051 -0.596352 0.332599 -0.624526 0.027508 0.429409 -0.074675 0.020913 0.312496 -0.726816 0.123938 -0.653318 0.037226 -0.309371 0.168891 0.351944 0.501660 -0.561136 0.216736 -0.575793 -0.814721 0.350392 -0.603855 0.282688 0.233041 0.235685 0.232614 0.331360 0.243948 0.258415 0.321622 0.387836 0.229727 0.225828 0.237517 0.221196 0.373971 0.361557 0.363861</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">1.57641543e+00 5.42640235e-01 9.78215825e-02</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">4.0068 1.3793 0.2486</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9212 -187.0161 -168.9649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5983 -2.1315 3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">62.0462 -40.0487 -21.9975 -3.5983 -2.1315 3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">437.9900 9.6960 11.8961 -29.2428 14.8537 20.8416 12.6693 2.1125 9.9332 -0.0099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10132.8993 -3440.5074 -325.2292 100.2229 -74.8645 16.8209 29.9166 -35.3472 12.4321 -3089.8318 -2789.2464 -596.4401 20.3960 -37.5950 -21.1857</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">-1335.7696077</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.924E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.408E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">46.1298438,-29.7752342,-16.3546096,-2.6752392,-1.5847416,2.2831913</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C23H16O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5764154 0.5426402 0.0978216</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="0.18271005"
                        y3="3.29057249"
                        z3="-0.3432298">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019109 0.000122412 0.000081600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000159998 0.000121112 0.000047474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040950 -0.000216943 0.000041815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000028320 -0.000143673 0.000078063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000101012 0.000053156 0.000004402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010456 -0.000077652 0.000004850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041599 0.000039706 -0.000028455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053276 -0.000042768 0.000062963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000037094 -0.000019505 -0.000022913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000052474 -0.000012389 -0.000044810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063776 0.000123141 0.000072547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001235 -0.000055988 -0.000032339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000104640 -0.000076905 0.000027011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000210441 -0.000187723 -0.000072948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029520 0.000048234 0.000064612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000030889 -0.000047656 -0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000099223 -0.000191386 -0.000189038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000037602 0.000044137 -0.000009289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000101472 0.000240482 0.000225123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000049022 0.000115132 -0.000190785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000163434 0.000038851 -0.000102480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000052256 0.000098883 0.000037336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015844 -0.000042130 0.000010345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017802 0.000050029 0.000070348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000064147 -0.000141133 -0.000009754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008390 -0.000071361 0.000017588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008399 -0.000032639 0.000029349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000022168 0.000144014 -0.000021541</array>
                     </property>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
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                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146804</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H16O6)]</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">
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                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <formula concise="C 23 H 16 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/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-18920.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=000146804-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146804</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000243 0.000074 0.168585 0.025788</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">-1.277448e-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">2570.4870651835</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.18271"
                                 y3="3.290572"
                                 z3="-0.34323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.885956"
                                 y3="-2.478498"
                                 z3="-1.123492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.60962"
                                 y3="2.709296"
                                 z3="-0.290807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.405884"
                                 y3="-2.653547"
                                 z3="0.29085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.205816"
                                 y3="2.110236"
                                 z3="-0.225424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.395938"
                                 y3="-2.602193"
                                 z3="0.347052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.457304"
                                 y3="1.545196"
                                 z3="-0.194661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.570096"
                                 y3="2.571516"
                                 z3="-0.226779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.786387"
                                 y3="0.162295"
                                 z3="-0.095436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.70989"
                                 y3="2.125963"
                                 z3="0.719145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.218604"
                                 y3="-0.223455"
                                 z3="-0.093777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.191041"
                                 y3="0.729224"
                                 z3="0.352757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.094108"
                                 y3="1.950474"
                                 z3="-0.225885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.96667"
                                 y3="0.98291"
                                 z3="-0.138593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.616601"
                                 y3="-0.391104"
                                 z3="0.015247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.73208"
                                 y3="-0.79118"
                                 z3="0.046864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.696958"
                                 y3="-1.499801"
                                 z3="-0.526287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.548796"
                                 y3="0.373262"
                                 z3="0.451309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.365687"
                                 y3="1.437042"
                                 z3="-0.167438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6820"
                                 y3="-1.419146"
                                 z3="0.153378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.44393"
                                 y3="0.437409"
                                 z3="-0.043906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.113188"
                                 y3="-0.952395"
                                 z3="0.115529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.000641"
                                 y3="-0.925942"
                                 z3="0.09387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.059511"
                                 y3="-1.849652"
                                 z3="-0.4074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.834435"
                                 y3="0.779513"
                                 z3="-0.06983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.101846"
                                 y3="-1.942534"
                                 z3="0.242371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.469487"
                                 y3="-1.294865"
                                 z3="0.194446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.463076"
                                 y3="-1.57334"
                                 z3="0.214818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.831253"
                                 y3="-0.219671"
                                 z3="0.058974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.171579"
                                 y3="3.560195"
                                 z3="0.053058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.965403"
                                 y3="2.663755"
                                 z3="-1.260046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.550245"
                                 y3="2.841309"
                                 z3="0.671768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.334864"
                                 y3="2.137601"
                                 z3="1.763768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.929388"
                                 y3="-1.843683"
                                 z3="0.278809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.271893"
                                 y3="1.115616"
                                 z3="0.810232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.363853"
                                 y3="-2.847316"
                                 z3="-0.739284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.807051"
                                 y3="-2.987806"
                                 z3="0.362093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.229024"
                                 y3="3.369744"
                                 z3="-0.349942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.604419"
                                 y3="-2.378601"
                                 z3="0.354381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.964073"
                                 y3="-0.759901"
                                 z3="1.024237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.009266"
                                 y3="-1.029301"
                                 z3="-0.735476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.892163"
                                 y3="0.067613"
                                 z3="0.036334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.985486"
                                 y3="-2.124529"
                                 z3="-1.34051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.193668"
                                 y3="2.201438"
                                 z3="-0.228608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.32637"
                                 y3="-2.26572"
                                 z3="0.320423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.580858 0.000000 2.496101 7.603152 0.000000 6.101702 4.522267 5.526969 0.000000 5.161266 9.345575 2.665217 6.115525 0.000000 8.591005 9.398476 6.554005 4.990635 4.893987 0.000000 2.399595 4.369655 4.231341 5.105194 6.687106 8.897623 0.000000 2.847550 5.138726 5.181944 6.586170 7.789582 10.367561 1.514157 0.000000 3.704708 3.039694 5.084315 4.274199 7.259633 8.648042 1.424976 2.536887 0.000000 4.199677 5.027449 6.426234 7.014150 8.965616 11.163408 2.499295 1.546745 2.866949 0.000000 4.896892 2.501237 6.527484 5.238242 8.742671 9.914239 2.498096 2.872301 1.483257 2.534160 0.000000 5.116112 3.764577 7.112232 6.540072 9.515377 11.098761 2.904960 2.521381 2.510905 1.522047 1.432698 0.000000 1.373412 5.311865 2.808945 4.869702 5.302331 7.948316 1.422508 2.552687 2.465443 3.741358 3.808661 4.314063 0.000000 2.445766 5.272011 2.388067 3.687974 4.387341 6.524244 2.488967 3.878164 2.873081 4.890041 4.355898 5.187269 1.438419 0.000000 3.724447 4.233420 3.698415 2.411965 5.232162 6.196753 2.845066 4.357836 2.468370 5.054663 3.840415 4.947976 2.458910 1.426229 0.000000 4.201156 2.975896 4.851218 2.845844 6.614451 7.360606 2.458239 3.841993 1.428610 4.222444 2.554387 3.790727 2.828085 2.463238 1.407125 0.000000 6.167091 1.404360 7.585834 5.295077 9.611570 10.190414 3.794474 4.234991 2.568750 3.833723 1.430016 2.446505 4.997516 5.297508 4.486564 3.101797 0.000000 6.480135 4.207523 8.518658 7.586494 10.914977 12.310194 4.304766 3.763612 3.807776 2.554461 2.466371 1.407096 5.718375 6.570461 6.227883 4.971947 2.809513 0.000000 2.869123 6.620064 1.301289 4.226602 2.919398 5.729140 3.824617 5.064830 4.343948 6.178453 5.826404 6.615307 2.513488 1.471162 2.536689 3.821918 6.746072 8.009589 0.000000 4.967488 4.859922 4.254622 1.272354 5.001730 4.863982 4.331707 5.843819 3.820023 6.477682 5.050414 6.256825 3.827890 2.523255 1.486952 2.496692 5.422328 7.455595 2.954346 0.000000 4.343465 7.052338 2.432798 3.717486 2.436297 4.255159 5.027128 6.384071 5.237801 7.389899 6.695415 7.650835 3.852297 2.538376 2.946816 4.353933 7.414699 9.006579 1.475512 2.567122 0.000000 5.176961 6.312994 3.718423 2.416515 3.724923 3.681288 5.217622 6.695882 5.029202 7.509663 6.377049 7.499059 4.339350 2.901297 2.560869 3.849259 6.862191 8.769269 2.519571 1.505851 1.437486 0.000000 7.496924 3.686959 9.354118 7.607893 11.614861 12.511958 5.179931 4.909549 4.356608 3.866863 2.875488 2.466019 6.577472 7.227806 6.639286 5.270494 2.453745 1.421217 8.697552 7.698686 9.543460 9.113893 0.000000 7.342132 2.373305 8.922621 6.552491 11.004125 11.504905 4.954407 5.077060 3.854685 4.346964 2.476250 2.825364 6.255328 6.664122 5.875733 4.478100 1.411765 2.432720 8.123639 6.778479 8.813131 8.238418 1.410758 0.000000 5.293270 8.445666 2.953421 4.865280 1.390308 3.748069 6.339387 7.619907 6.649579 8.685672 8.115291 9.035504 5.068140 3.873720 4.378094 5.785048 8.842414 10.404235 2.556675 3.849905 1.432205 2.448786 10.969697 10.242882 0.000000 6.564142 7.140183 4.914320 2.788566 4.226408 2.389344 6.577188 8.069173 6.262245 8.820612 7.527099 8.713349 5.742892 4.304960 3.821708 4.972995 7.849089 9.926805 3.821482 2.477400 2.485747 1.404959 10.154593 9.184840 2.836141 0.000000 8.937083 4.913930 10.856204 8.979283 13.131425 13.927757 6.660608 6.255427 5.874093 5.109985 4.393290 3.856191 8.068774 8.744594 8.138410 6.757820 3.846223 2.556889 10.213957 9.152423 11.052613 10.588509 1.517804 2.545190 12.480360 11.589544 0.000000 7.200786 8.503924 5.170961 4.199218 3.718700 1.395083 7.601618 9.050232 7.460791 9.903661 8.791416 9.925865 6.594981 5.184301 4.992578 6.246594 9.190259 11.185102 4.336166 3.784717 2.861293 2.432572 11.482620 10.544588 2.451965 1.410677 12.935577 0.000000 6.662553 9.082415 4.368079 5.055829 2.429099 2.465415 7.503476 8.857485 7.628773 9.847397 9.051147 10.071399 6.316690 5.014918 5.217652 6.588180 9.631618 11.402237 3.847871 4.320180 2.478235 2.815663 11.853006 11.021936 1.417253 2.448007 13.344815 1.411475 0.000000 2.402586 6.193579 4.868484 7.173937 7.523689 10.557642 2.152156 1.102094 3.422886 2.206149 3.928591 3.490336 2.642896 4.065432 4.836129 4.583302 5.316576 4.660552 5.014298 6.297140 6.426129 6.949542 5.898204 6.149684 7.538669 8.346959 7.187449 9.201484 8.850579 0.000000 3.338273 5.144679 5.658832 7.056000 8.255038 10.860372 2.158838 1.110142 3.000616 2.181898 3.124144 2.801023 3.134102 4.420870 4.877426 4.316517 4.290545 3.853442 5.578453 6.345566 6.893124 7.205416 4.892002 5.048082 8.111995 8.568615 6.170332 9.548165 9.350675 1.777077 0.000000 4.861370 5.856036 7.225486 8.112584 9.824467 12.229312 3.463653 2.191156 3.924873 1.104609 3.428134 2.166033 4.632119 5.877643 6.129911 5.306964 4.583522 2.671509 7.106782 7.567105 8.378410 8.569119 4.077965 4.840359 9.637074 9.895869 5.085051 10.952832 10.840693 2.560791 2.505026 0.000000 4.259356 5.463164 6.315458 6.899223 8.769313 10.916100 2.776980 2.176104 3.123500 1.109963 3.006422 2.169681 3.807392 4.843086 5.006571 4.277850 4.313486 3.120406 6.059424 6.357101 7.218752 7.337720 4.390925 4.856600 8.481977 8.617819 5.598187 9.673369 9.616691 2.510684 3.091406 1.778994 0.000000 5.290016 2.489497 5.794709 2.471744 7.316314 7.364808 3.462278 4.737249 2.213245 4.866536 2.829217 4.154961 3.917657 3.429124 2.137647 1.095669 2.902736 5.126747 4.671168 2.648643 4.943019 4.142882 5.156943 4.186745 6.342268 5.032337 6.563628 6.398498 6.956437 5.549405 5.179810 5.934153 4.882831 0.000000 6.908170 5.302972 9.090290 8.568816 11.567180 13.210245 4.937066 4.110759 4.674272 2.755532 3.454405 2.165301 6.319458 7.301690 7.096024 5.908310 3.906018 1.096715 8.698675 8.373822 9.776847 9.635301 2.180530 3.427143 11.146210 10.830014 2.761131 12.053817 12.199735 4.833410 4.197102 2.441569 3.252664 6.130434 0.000000 8.282203 2.534485 9.728995 6.850406 11.685858 11.812404 5.903550 6.118127 4.719170 5.440231 3.450133 3.919143 7.145109 7.423408 6.509080 5.128259 2.153997 3.438581 8.855988 7.244347 9.426028 8.728210 2.188909 1.094580 10.844682 9.559379 2.777706 10.943296 11.527017 7.202404 6.032881 5.917219 5.935610 4.659214 4.350904 0.000000 7.283636 6.874787 5.858079 2.425368 5.318999 2.617491 6.969327 8.480615 6.435761 9.098490 7.563682 8.819630 6.320710 4.907651 4.128212 5.052548 7.701528 9.941660 4.683718 2.649547 3.468255 2.164518 10.025670 8.972371 3.928711 1.092626 11.404142 2.182847 3.442651 8.872195 8.968702 10.194061 8.901766 4.873377 10.891465 9.237870 0.000000 1.049327 7.192592 1.531579 6.059862 4.173337 7.927599 3.251068 3.884025 4.409672 5.204115 5.723469 6.069863 1.944324 2.410493 3.827846 4.616998 6.928843 7.453841 2.249588 4.836526 3.687554 4.737892 8.421279 8.172580 4.448230 6.068298 9.885294 6.533011 5.850780 3.429691 4.349704 5.892630 5.178322 5.677490 7.917756 9.070251 6.897221 0.000000 9.657410 4.945501 11.429329 9.014721 13.586315 14.002144 7.313320 7.084195 6.364588 5.965862 4.907227 4.616246 8.688059 9.219889 8.464652 7.059994 4.100746 3.436238 10.688051 9.338016 11.408530 10.814722 2.179493 2.708626 12.840511 11.714920 1.103752 13.093027 13.611228 8.054554 7.039332 6.056086 6.372719 6.696857 3.767357 2.536914 11.427722 10.562635 0.000000 9.200346 5.775257 11.205697 9.587484 13.536813 14.493534 7.009795 6.462072 6.345701 5.149696 4.904815 4.111466 8.416964 9.173207 8.647661 7.297805 4.599983 2.728712 10.627821 9.707715 11.520287 11.116138 2.179041 3.416668 12.937101 12.148923 1.104244 13.476096 13.839603 7.291050 6.475034 4.974653 5.511080 7.156608 2.535120 3.772062 11.998390 10.171301 1.788365 0.000000 9.269500 5.338449 11.266569 9.609192 13.592470 14.531199 7.060363 6.542876 6.368185 5.527771 4.900164 4.342292 8.472808 9.218063 8.681962 7.322991 4.342940 3.070758 10.679193 9.739747 11.567420 11.155228 2.175563 3.079231 12.987515 12.184794 1.107538 13.516769 13.886923 7.467520 6.273308 5.378363 6.174587 7.198379 3.163597 3.209891 12.027707 10.239445 1.781095 1.780789 0.000000 7.453073 10.170521 5.042389 6.129335 2.661690 2.733249 8.482347 9.791481 8.680067 10.821579 10.115793 11.107442 7.240297 5.998319 6.292340 7.672465 10.719273 12.451630 4.733481 5.419405 3.468933 3.915015 12.931158 12.112610 2.179981 3.445143 14.427000 2.183317 1.099352 9.713384 10.275805 11.790923 10.576434 8.055340 13.228363 12.621740 4.354265 6.566919 14.704965 14.912025 14.961668 0.000000 5.917682 0.991583 6.751499 3.800340 8.419708 8.562961 3.880571 4.861585 2.611401 5.028164 2.586311 3.984411 4.628752 4.451517 3.407887 2.296444 1.995590 4.706034 5.744005 4.022402 6.141927 5.430509 4.428942 3.224264 7.520599 6.292396 5.754885 7.629150 8.166300 5.856001 4.888187 5.940269 5.442712 1.953564 5.787704 3.506745 6.098983 6.442153 5.874489 6.572499 6.152359 9.247369 0.000000 6.109907 10.253887 3.620385 6.838391 0.992058 4.842228 7.679139 8.771575 8.237543 9.949090 9.720553 10.504646 6.292783 5.367907 6.155032 7.549678 10.564671 11.903360 3.904034 5.797386 3.272151 4.422041 12.593080 11.961494 1.973473 4.665838 14.109745 3.870315 2.464917 8.479559 9.228553 10.800545 9.734812 8.207217 12.555812 12.622480 5.742223 5.101701 14.550046 14.518291 14.574564 2.260818 9.319274 0.000000 9.074398 10.316093 6.882741 5.933249 4.893229 0.989761 9.588604 11.028976 9.439838 11.884649 10.748902 11.900483 8.552090 7.156122 6.973401 8.196812 11.082297 13.143487 6.209415 5.709948 4.744785 4.417885 13.396102 12.414221 3.954173 3.241619 14.828210 1.990580 2.547557 11.145573 11.520338 12.932872 11.624732 8.266643 14.020917 12.747666 3.592875 8.329794 14.931254 15.380523 15.421588 2.390332 9.459878 4.641115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H16O6</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="-0.207064"
                                 y3="3.268147"
                                 z3="0.281568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.901937"
                                 y3="-2.474593"
                                 z3="1.095655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.630502"
                                 y3="2.671262"
                                 z3="0.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.396043"
                                 y3="-2.688807"
                                 z3="-0.294445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.223177"
                                 y3="2.055422"
                                 z3="0.20052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.386547"
                                 y3="-2.669169"
                                 z3="-0.324754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.44312"
                                 y3="1.53184"
                                 z3="0.139497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.549574"
                                 y3="2.565343"
                                 z3="0.156834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.78039"
                                 y3="0.150213"
                                 z3="0.05054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.687198"
                                 y3="2.118709"
                                 z3="-0.79119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.214982"
                                 y3="-0.226568"
                                 z3="0.04467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.17905"
                                 y3="0.728252"
                                 z3="-0.41524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.077579"
                                 y3="1.928836"
                                 z3="0.174396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.977521"
                                 y3="0.95393"
                                 z3="0.101103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.619607"
                                 y3="-0.419154"
                                 z3="-0.042654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.731385"
                                 y3="-0.811044"
                                 z3="-0.077915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.703624"
                                 y3="-1.49608"
                                 z3="0.485708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.538488"
                                 y3="0.379948"
                                 z3="-0.517864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.379203"
                                 y3="1.399533"
                                 z3="0.133389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.679212"
                                 y3="-1.455007"
                                 z3="-0.166234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.451755"
                                 y3="0.392135"
                                 z3="0.024228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.113097"
                                 y3="-0.996908"
                                 z3="-0.124884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.000373"
                                 y3="-0.913241"
                                 z3="-0.151554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.067715"
                                 y3="-1.83842"
                                 z3="0.362672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.844234"
                                 y3="0.725744"
                                 z3="0.054521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.096143"
                                 y3="-1.994281"
                                 z3="-0.23791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.47097"
                                 y3="-1.273828"
                                 z3="-0.256676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.459511"
                                 y3="-1.633386"
                                 z3="-0.206378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.835393"
                                 y3="-0.280741"
                                 z3="-0.060345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.143377"
                                 y3="3.549034"
                                 z3="-0.129464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.949683"
                                 y3="2.669051"
                                 z3="1.187161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.523263"
                                 y3="2.839684"
                                 z3="-0.754458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.306655"
                                 y3="2.1189"
                                 z3="-1.833881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.934109"
                                 y3="-1.864272"
                                 z3="-0.301756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.255007"
                                 y3="1.123657"
                                 z3="-0.887026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.380068"
                                 y3="-2.831232"
                                 z3="0.70159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.795395"
                                 y3="-3.038692"
                                 z3="-0.350111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.253807"
                                 y3="3.340826"
                                 z3="0.293114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.611893"
                                 y3="-2.35805"
                                 z3="-0.40791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.957834"
                                 y3="-0.743027"
                                 z3="-1.093676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.013914"
                                 y3="-0.996801"
                                 z3="0.668045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.89796"
                                 y3="0.000085"
                                 z3="-0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.000399"
                                 y3="-2.124389"
                                 z3="1.314343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.211554"
                                 y3="2.140466"
                                 z3="0.208126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.31893"
                                 y3="-2.338305"
                                 z3="-0.296136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 16 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16O6/c1-9-4-10-2-3-12-13(18(10)16(25)5-9)8-15-20(22(12)28)23(29)19-14(21(15)27)6-11(24)7-17(19)26/h4-8,24-26,28H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,10,8,18,24,26,29,16,23,12,28,7,9,22,15,17,25,11,21,14,20,13,19,6,2,5,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,29.1/rA:45OOO1O1OOC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s1s7;s13;s14;s9s15;s2s11;s12;s3s14;s4s15;s19;s20s21;s18;s17s23;s5s21;s22;s23;s6s26;s25s28;s8;s8;s10;s10;s16;s18;s24;s26;s1;s27;s27;s27;s29;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3865944 0.0828845 0.0693238</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= 21321 NPrTT= 111342 LenC2= 16803 LenP2D= 52138.</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= 322 RedAO= T EigKep= 1.25D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 303 303 303 303 303 MxSgAt= 45 MxSgA2= 45.</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">-1335.30598675989</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.44976150787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143774747987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.54086977711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091108269233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.79982331460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.741046462504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.71146174613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.911638431523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76345756898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051995822856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76798185257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004524283584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76952425636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001542403791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76958355203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059295672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961468315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031131122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961805463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003371481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76957448722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043567416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961313655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038649333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76960969632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003440230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961335919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003662875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961350247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961350384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961350416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961350416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.76961350420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1335.76961350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.329510954614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.259915876234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.024148242932e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      334084 IEndB=      334084 NGot=   402653184 MDV=   402439747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439747 LenY=   402335622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652408 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 2.23D+03 2.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 5.35D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 2.27D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.22D-03 4.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 4.28D-07 5.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 5.02D-11 6.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.02D-14 1.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 684 with 138 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 338.40 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">583.255 4.067 308.242 -3.506 -1.128 123.714</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1042.669 -2.511 854.695 -8.404 7.234 211.677</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">PT9607.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T15:08:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.82582 -18.82069 -18.79043 -18.77849 -18.76731 -18.76332 -10.01010 -10.00683 -10.00430 -10.00113 -9.98369 -9.97143 -9.94845 -9.94511 -9.94498 -9.94061 -9.93571 -9.93280 -9.92884 -9.92618 -9.92121 -9.92062 -9.92013 -9.91987 -9.90555 -9.90331 -9.89894 -9.89811 -9.89397 -1.00669 -1.00453 -0.97958 -0.97005 -0.95752 -0.94440 -0.81653 -0.80862 -0.78512 -0.75499 -0.72967 -0.71373 -0.71054 -0.69917 -0.68636 -0.66330 -0.63856 -0.63270 -0.60977 -0.59907 -0.57640 -0.57029 -0.55247 -0.54871 -0.53554 -0.51666 -0.51290 -0.50048 -0.48037 -0.47103 -0.46160 -0.44969 -0.44385 -0.43692 -0.42903 -0.41931 -0.41492 -0.40827 -0.39976 -0.38973 -0.38824 -0.38566 -0.37807 -0.37663 -0.36901 -0.36586 -0.36381 -0.35909 -0.35571 -0.35311 -0.34902 -0.34698 -0.34310 -0.34116 -0.33034 -0.32540 -0.32337 -0.31668 -0.30786 -0.30514 -0.29620 -0.29117 -0.28451 -0.27508 -0.25552 -0.24377 -0.22488 -0.22377 -0.21399 -0.20919 -0.20702 -0.19427</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.14011 -0.09306 -0.06719 -0.05175 -0.03200 -0.02299 -0.00142 0.00377 0.01098 0.01400 0.05597 0.06011 0.07502 0.08852 0.09557 0.09808 0.10372 0.10648 0.11934 0.12746 0.13346 0.14289 0.14647 0.14785 0.15254 0.15605 0.15753 0.15898 0.16460 0.16643 0.17086 0.17682 0.17819 0.18075 0.18446 0.19443 0.19756 0.20314 0.20360 0.21475 0.22453 0.23189 0.23473 0.23564 0.24140 0.24354 0.24688 0.25155 0.25916 0.26388 0.26832 0.27191 0.27448 0.28005 0.28381 0.28587 0.29251 0.29536 0.30366 0.30960 0.31375 0.31821 0.32641 0.32802 0.33319 0.33541 0.34067 0.34476 0.34562 0.34731 0.35215 0.35751 0.36136 0.36951 0.37151 0.37384 0.38006 0.38180 0.38435 0.38801 0.39653 0.40101 0.40686 0.40984 0.41656 0.41862 0.42488 0.43105 0.43571 0.44378 0.45348 0.46378 0.46497 0.47047 0.47603 0.48091 0.48934 0.49749 0.50012 0.50516 0.51575 0.51782 0.52721 0.53470 0.54214 0.54898 0.56102 0.56631 0.57191 0.58784 0.59334 0.60010 0.60576 0.61222 0.61597 0.62253 0.63361 0.64357 0.65410 0.66354 0.66847 0.67389 0.69089 0.70167 0.71532 0.71622 0.72644 0.74345 0.75292 0.75549 0.76456 0.77844 0.78282 0.79885 0.81770 0.83165 0.83502 0.83800 0.85078 0.86736 0.87235 0.88708 0.88913 0.89561 0.91566 0.92395 0.93750 0.94857 0.96309 0.97297 0.98058 0.98908 0.99375 1.00102 1.01232 1.02360 1.03717 1.04001 1.05019 1.07673 1.07855 1.08194 1.09126 1.10657 1.11596 1.12413 1.12884 1.13562 1.16095 1.17022 1.18245 1.19786 1.20903 1.23059 1.24381 1.25360 1.26463 1.27779 1.27949 1.30101 1.30822 1.33760 1.37641 1.39584 1.41732 1.45799 1.64412 1.68581 1.71871 1.72344 1.73253 1.78460 22.22900 22.39526 22.44924 22.49494 22.53324 22.55539 22.57966 22.59141 22.60906 22.62478 22.63020 22.64835 22.67044 22.68043 22.69180 22.71322 22.71761 22.72951 22.74621 22.76194 22.77385 22.80482 22.81837 41.47793 41.50205 41.52463 41.53011 41.55296 41.56365</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.394749 -0.418136 -0.298314 -0.186204 -0.370987 -0.408666 0.203024 -0.596362 0.332621 -0.624526 0.027558 0.429410 -0.074682 0.020888 0.312479 -0.726812 0.123920 -0.653319 0.037239 -0.309351 0.168868 0.351932 0.501649 -0.561131 0.216737 -0.575789 -0.814725 0.350405 -0.603849 0.282689 0.233043 0.235687 0.232614 0.331361 0.243950 0.258412 0.321622 0.387836 0.229727 0.225829 0.237519 0.221195 0.373970 0.361557 0.363860</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.006913 -0.044166 -0.298314 -0.186204 -0.009430 -0.044806 0.203024 -0.080630 0.332621 -0.156225 0.027558 0.429410 -0.074682 0.020888 0.312479 -0.395451 0.123920 -0.409369 0.037239 -0.309351 0.168868 0.351932 0.501649 -0.302719 0.216737 -0.254166 -0.121650 0.350405 -0.382653</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">-1.58026458e+00 5.31878997e-01 -9.42538094e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.83254997e+02 4.06686444e+00 3.08242136e+02 -3.50571084e+00 -1.12826881e+00 1.23713934e+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">-11.4238 -3.5353 -0.0002 0.0007 0.0011 3.3584 7.9996 24.4182 39.4684</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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      </module>
   </module>
</module>
