<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167687</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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="1.2382"
                        y3="4.2167"
                        z3="-0.2664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.7580"
                        y3="2.4937"
                        z3="-0.3106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1063"
                        y3="-1.1966"
                        z3="0.0054"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9662"
                        y3="-2.9562"
                        z3="-0.1598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.9444"
                        y3="-2.0809"
                        z3="-1.4205"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.7414"
                        y3="-2.3382"
                        z3="0.8392"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7644"
                        y3="3.0296"
                        z3="-0.5243"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0549"
                        y3="2.6273"
                        z3="0.1782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3653"
                        y3="2.0929"
                        z3="-0.2572"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2153"
                        y3="0.7758"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1743"
                        y3="4.3331"
                        z3="-0.0427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2853"
                        y3="1.1404"
                        z3="0.0476"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1866"
                        y3="0.2530"
                        z3="-0.0262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6115"
                        y3="2.9013"
                        z3="-0.2734"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4026"
                        y3="-0.0355"
                        z3="0.2476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5953"
                        y3="0.6403"
                        z3="0.0673"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4428"
                        y3="-1.1261"
                        z3="-0.0947"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8265"
                        y3="-0.7310"
                        z3="-0.0072"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.7524"
                        y3="-1.6120"
                        z3="-0.0892"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0602"
                        y3="-0.6511"
                        z3="-0.8160"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.8626"
                        y3="-0.1823"
                        z3="1.5649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.1763"
                        y3="-1.4070"
                        z3="-0.5214"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.9955"
                        y3="-0.9534"
                        z3="1.8358"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.6315"
                        y3="-1.5541"
                        z3="0.7688"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.9344"
                        y3="-2.6679"
                        z3="-0.5514"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.6772"
                        y3="-1.4895"
                        z3="1.2794"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.1051"
                        y3="-3.5222"
                        z3="-1.4612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9186"
                        y3="3.0680"
                        z3="-1.6116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8906"
                        y3="3.1900"
                        z3="-0.2548"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.0166"
                        y3="2.8682"
                        z3="1.2484"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.5587"
                        y3="5.1849"
                        z3="-0.6125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3384"
                        y3="4.5249"
                        z3="1.0239"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4371"
                        y3="1.3249"
                        z3="0.1419"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.6273"
                        y3="-1.8432"
                        z3="-0.1537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7161"
                        y3="-0.5471"
                        z3="-1.8399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.3445"
                        y3="0.3004"
                        z3="2.3906"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.3571"
                        y3="-1.0720"
                        z3="2.8509"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9255"
                        y3="-2.3170"
                        z3="-0.8611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8965"
                        y3="-3.7577"
                        z3="-0.6622"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.0998"
                        y3="-2.2658"
                        z3="1.7913"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.6949"
                        y3="-1.8572"
                        z3="1.1223"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.7224"
                        y3="-0.5862"
                        z3="1.8959"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2750"
                        y3="-4.5967"
                        z3="-1.3512"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.1916"
                        y3="-3.3701"
                        z3="-2.0449"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.9618"
                        y3="-3.0841"
                        z3="-1.9828"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</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/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/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-11164.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=000167687.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000167687</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 20 20 21 21 22 23 23 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">11 14 14 18 26 19 27 22 25 24 25 8 9 11 28 12 29 30 10 14 13 15 31 32 13 16 17 20 21 18 33 19 34 19 22 35 23 36 24 24 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4348 1.3674 1.2174 1.3619 1.4265 1.3629 1.4259 1.3611 1.4422 1.3608 1.4421 1.5234 1.4916 1.5097 1.0989 1.5103 1.0966 1.0976 1.3481 1.4855 1.4963 1.4613 1.0945 1.0961 1.4142 1.4024 1.4044 1.3938 1.403 1.3926 1.0876 1.3968 1.0875 1.3916 1.3798 1.0852 1.3969 1.0878 1.376 1.3798 1.0841 1.096 1.0961 1.0946 1.0934 1.0946 1.0934 1.0947 1.0945</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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 18 19 22 24 8 8 8 9 9 11 7 7 7 12 12 29 7 7 10 9 9 13 1 1 1 7 7 31 8 8 13 10 10 12 1 1 2 10 10 20 12 12 18 13 13 19 3 3 16 4 4 17 15 15 22 15 15 23 5 5 20 21 21 24 6 6 22 5 5 5 6 6 38 3 3 3 40 40 41 4 4 4 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 26 27 25 25 9 11 28 11 28 28 12 29 30 29 30 30 10 14 14 13 15 15 7 31 32 31 32 32 13 16 16 12 17 17 2 9 9 20 21 21 18 33 33 19 34 34 16 19 19 17 18 18 22 35 35 23 36 36 20 24 24 24 37 37 22 23 23 6 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.3404 117.0359 117.0029 101.0012 101.0117 113.1515 114.3315 110.2823 100.897 107.7826 109.8965 110.4471 109.1465 111.2288 110.78 107.8004 107.3952 124.1823 106.9573 128.8288 116.3523 118.9695 124.6781 105.3673 109.1295 108.2582 111.6286 113.7653 108.5318 120.2484 119.4972 120.1781 120.5405 120.9641 118.4899 125.4061 107.123 127.4586 119.5382 119.4256 121.0362 120.3632 119.968 119.6688 120.8265 120.888 118.2855 119.4813 120.6248 119.8936 119.3368 120.4215 120.2413 117.4305 121.8758 120.6937 120.3798 120.6719 118.9484 125.9224 112.3191 121.7585 117.6562 120.829 121.5148 112.3294 125.9317 121.7388 113.3386 108.671 108.6647 108.6803 108.6727 108.7247 110.6216 108.254 110.4942 108.6431 110.1008 108.6634 108.2637 110.5 110.6285 108.6542 108.6432 110.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">14 14 14 11 11 26 26 18 18 18 27 27 19 19 19 25 25 22 22 22 25 25 24 24 24 9 9 9 11 11 11 28 28 28 8 8 11 11 28 28 8 8 8 9 9 9 28 28 28 7 7 29 29 30 30 7 7 14 14 7 7 10 10 9 9 15 15 9 9 13 13 8 8 16 16 8 8 13 13 10 10 12 12 10 10 21 21 10 10 20 20 12 12 33 33 13 13 34 34 3 3 16 16 15 15 35 35 15 15 36 36 5 5 20 20 21 21 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">11 11 11 14 14 18 18 26 26 26 19 19 27 27 27 22 22 25 25 25 24 24 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">7 31 32 2 9 16 19 40 41 42 17 18 43 44 45 20 24 6 38 39 22 23 5 38 39 12 29 30 12 29 30 12 29 30 10 14 10 14 10 14 1 31 32 1 31 32 1 31 32 13 16 13 16 13 16 13 15 13 15 1 2 1 2 12 17 12 17 20 21 20 21 10 17 10 17 18 33 18 33 19 34 19 34 22 35 22 35 23 36 23 36 3 19 3 19 4 18 4 18 4 17 4 17 5 24 5 24 24 37 24 37 6 23 6 23 6 22 6 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-25.2657 -145.2607 96.7911 -172.4788 8.717 -89.7894 89.9991 -60.6187 -179.5507 61.5669 -90.2476 89.9985 -179.7062 61.4133 -60.7641 -179.9581 -0.0313 0.0472 -120.8839 120.9642 0.023 179.9489 -0.0442 120.8817 -120.9566 -43.5358 -165.5583 76.1232 -158.3069 79.6706 -38.6478 77.2704 -44.7522 -163.0706 30.2549 -147.8601 152.8465 -25.2684 -91.9581 89.9269 151.9253 -89.7435 33.4984 30.1585 148.4897 -88.2684 -83.4468 34.8844 158.1263 31.1857 -151.9844 152.2414 -30.9287 -90.5214 86.3084 0.4544 -179.4473 178.1397 -1.7621 11.4838 -167.2883 -166.5144 14.7134 -15.7822 165.0787 164.1132 -15.0258 -90.1084 89.8921 89.9987 -90.0008 -1.6012 177.5588 -178.4093 0.7507 -177.8674 2.0839 -1.0352 178.916 179.1109 -0.9089 -0.0454 179.9347 -179.9919 -0.0252 0.0076 179.9743 179.9936 0.0302 -0.0059 -179.9693 -179.6124 0.5976 0.4362 -179.3538 179.8575 -0.3881 -0.1232 179.6312 0.0769 -179.6748 179.8645 0.1128 179.9124 -0.008 -0.0546 -179.975 0.004 -179.9805 179.9681 -0.0165 0.0057 -179.9237 179.936 0.0066 -179.9238 -0.0044 0.0607 179.9801</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</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= 19701 NPrTT= 102096 LenC2= 16485 LenP2D= 51264.</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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 18 out of a maximum of 264</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">0.00201 0.00359 0.00772 0.00934 0.01197 0.01332 0.01346 0.01437 0.01565 0.01705 0.01752 0.01780 0.01937 0.02028 0.02089 0.02106 0.02119 0.02129 0.02192 0.02202 0.02212 0.02239 0.02243 0.02292 0.02319 0.02348 0.02351 0.02608 0.03641 0.03697 0.04008 0.04166 0.04956 0.05014 0.05736 0.05925 0.06915 0.07644 0.08932 0.09472 0.09916 0.10195 0.10272 0.10725 0.10801 0.10940 0.11351 0.11535 0.11837 0.15094 0.15712 0.15921 0.15990 0.15995 0.16001 0.16011 0.16014 0.16024 0.16074 0.16136 0.16252 0.18600 0.21920 0.22328 0.22538 0.23189 0.23688 0.24007 0.24083 0.24358 0.24768 0.24883 0.24955 0.24985 0.25036 0.25305 0.25980 0.27099 0.28561 0.29178 0.29333 0.30838 0.31782 0.32250 0.32664 0.33822 0.33964 0.34006 0.34039 0.34083 0.34161 0.34263 0.34285 0.34296 0.34348 0.34385 0.34423 0.34622 0.35068 0.35083 0.35102 0.35437 0.35526 0.36347 0.36597 0.37558 0.37712 0.39029 0.39743 0.40792 0.41683 0.41913 0.42391 0.43359 0.43852 0.45328 0.45864 0.46444 0.46571 0.47617 0.48118 0.48872 0.49125 0.49742 0.51864 0.53298 0.54378 0.57697 0.94197</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.79366536D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085379 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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</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">0.000052 0.000010 0.004011 0.000854</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">-1.543053e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 20 20 21 21 22 23 23 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">11 14 14 18 26 19 27 22 25 24 25 8 9 11 28 12 29 30 10 14 13 15 31 32 13 16 17 20 21 18 33 19 34 19 22 35 23 36 24 24 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4883 1.4348 1.2465 1.4081 1.4842 1.4161 1.4827 1.42 1.4834 1.4151 1.4913 1.537 1.5243 1.5479 1.1105 1.5221 1.1051 1.1117 1.3831 1.485 1.4912 1.4933 1.1008 1.1067 1.4344 1.4068 1.4207 1.4286 1.4236 1.4134 1.0954 1.4065 1.0936 1.4255 1.3914 1.0908 1.4188 1.0946 1.4123 1.3969 1.0925 1.1064 1.1003 1.1038 1.1002 1.1061 1.1004 1.1062 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">11 18 19 22 24 8 8 8 9 9 11 7 7 7 12 12 29 7 7 10 9 9 13 1 1 1 7 7 31 8 8 13 10 10 12 1 1 2 10 10 20 12 12 18 13 13 19 3 3 16 4 4 17 15 15 22 15 15 23 5 5 20 21 21 24 6 6 22 5 5 5 6 6 38 3 3 3 40 40 41 4 4 4 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 26 27 25 25 9 11 28 11 28 28 12 29 30 29 30 30 10 14 14 13 15 15 7 31 32 31 32 32 13 16 16 12 17 17 2 9 9 20 21 21 18 33 33 19 34 34 16 19 19 17 18 18 22 35 35 23 36 36 20 24 24 24 37 37 22 23 23 6 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">109.8679 115.6978 114.1162 104.9089 104.7162 110.6526 114.8336 109.1747 102.92 109.175 109.8572 109.5 111.2484 108.7491 110.5953 109.5946 107.0974 121.6308 109.0479 129.2036 117.2206 123.9325 118.8466 106.1072 106.9382 107.864 114.2124 111.5592 109.8003 119.0276 121.3123 119.6222 120.1879 121.298 118.4987 119.8317 107.8206 132.3458 120.5814 119.5968 119.8216 121.506 120.7571 117.733 121.5768 120.6059 117.7963 117.7739 123.0442 119.0874 118.4005 121.9868 119.5918 117.3298 121.4764 121.191 122.1474 119.0857 118.7516 127.4793 110.1136 122.3837 116.7187 121.6709 121.6104 110.5322 127.8485 121.5879 107.3711 109.2059 109.1781 108.7218 108.9098 113.2846 111.1722 105.2082 109.6718 110.8651 109.869 109.9625 105.4508 110.0462 111.0423 109.9259 110.5049 109.7945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">14 14 14 11 11 26 26 18 18 18 27 27 19 19 19 25 25 22 22 22 25 25 24 24 24 9 9 9 11 11 11 28 28 28 8 8 11 11 28 28 8 8 8 9 9 9 28 28 28 7 7 29 29 30 30 7 7 14 14 7 7 10 10 9 9 15 15 9 9 13 13 8 8 16 16 8 8 13 13 10 10 12 12 10 10 21 21 10 10 20 20 12 12 33 33 13 13 34 34 3 3 16 16 15 15 35 35 15 15 36 36 5 5 20 20 21 21 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">11 11 11 14 14 18 18 26 26 26 19 19 27 27 27 22 22 25 25 25 24 24 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">7 31 32 2 9 16 19 40 41 42 17 18 43 44 45 20 24 6 38 39 22 23 5 38 39 12 29 30 12 29 30 12 29 30 10 14 10 14 10 14 1 31 32 1 31 32 1 31 32 13 16 13 16 13 16 13 15 13 15 1 2 1 2 12 17 12 17 20 21 20 21 10 17 10 17 18 33 18 33 19 34 19 34 22 35 22 35 23 36 23 36 3 19 3 19 4 18 4 18 4 17 4 17 5 24 5 24 24 37 24 37 6 23 6 23 6 22 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-18.2126 -140.501 101.4519 -172.5134 7.9355 -124.5004 59.0712 -55.5113 -175.5843 66.1924 -114.2333 67.4382 -178.4978 62.9969 -58.7804 171.9456 -9.7967 15.049 -102.6682 132.9744 8.8669 -173.1687 -14.7093 103.3224 -132.8089 -52.0645 -174.618 67.6649 -168.0234 69.4232 -48.2939 68.1143 -54.4391 -172.1562 37.0358 -139.361 160.1939 -16.2029 -83.143 100.4602 140.7572 -101.7042 23.5373 20.4329 137.9715 -96.787 -95.7435 21.7951 147.0366 36.429 -145.8201 159.3706 -22.8785 -82.7802 94.9707 -1.1378 179.0642 174.4655 -5.3325 5.7785 -173.6946 -170.2618 10.2651 -18.1881 160.3654 161.6206 -19.8259 -50.3276 129.8592 129.8774 -49.9357 -1.0918 -179.6853 -178.8814 2.525 -178.5884 0.6794 -0.8506 178.4172 -179.6716 -1.3744 -1.0944 177.2028 179.8573 0.4588 -0.3299 -179.7284 -179.1058 -0.5498 1.0796 179.6356 -178.8529 -2.2787 1.858 178.4322 179.6049 -2.0255 1.2616 179.6313 -1.6165 -179.9256 -178.0002 3.6907 177.4709 -0.5917 -3.1288 178.8087 -0.8591 179.199 -179.4197 0.6383 0.5673 -177.5457 178.9301 0.817 -177.835 -0.073 2.107</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.2382"
                                 y3="4.2167"
                                 z3="-0.2664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.7580"
                                 y3="2.4937"
                                 z3="-0.3106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.1063"
                                 y3="-1.1966"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.9662"
                                 y3="-2.9562"
                                 z3="-0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.9444"
                                 y3="-2.0809"
                                 z3="-1.4205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.7414"
                                 y3="-2.3382"
                                 z3="0.8392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7644"
                                 y3="3.0296"
                                 z3="-0.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0549"
                                 y3="2.6273"
                                 z3="0.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3653"
                                 y3="2.0929"
                                 z3="-0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2153"
                                 y3="0.7758"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1743"
                                 y3="4.3331"
                                 z3="-0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2853"
                                 y3="1.1404"
                                 z3="0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1866"
                                 y3="0.2530"
                                 z3="-0.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6115"
                                 y3="2.9013"
                                 z3="-0.2734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4026"
                                 y3="-0.0355"
                                 z3="0.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5953"
                                 y3="0.6403"
                                 z3="0.0673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4428"
                                 y3="-1.1261"
                                 z3="-0.0947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8265"
                                 y3="-0.7310"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.7524"
                                 y3="-1.6120"
                                 z3="-0.0892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0602"
                                 y3="-0.6511"
                                 z3="-0.8160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.8626"
                                 y3="-0.1823"
                                 z3="1.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.1763"
                                 y3="-1.4070"
                                 z3="-0.5214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.9955"
                                 y3="-0.9534"
                                 z3="1.8358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.6315"
                                 y3="-1.5541"
                                 z3="0.7688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.9344"
                                 y3="-2.6679"
                                 z3="-0.5514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.6772"
                                 y3="-1.4895"
                                 z3="1.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.1051"
                                 y3="-3.5222"
                                 z3="-1.4612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9186"
                                 y3="3.0680"
                                 z3="-1.6116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8906"
                                 y3="3.1900"
                                 z3="-0.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.0166"
                                 y3="2.8682"
                                 z3="1.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.5587"
                                 y3="5.1849"
                                 z3="-0.6125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.3384"
                                 y3="4.5249"
                                 z3="1.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.4371"
                                 y3="1.3249"
                                 z3="0.1419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.6273"
                                 y3="-1.8432"
                                 z3="-0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7161"
                                 y3="-0.5471"
                                 z3="-1.8399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.3445"
                                 y3="0.3004"
                                 z3="2.3906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.3571"
                                 y3="-1.0720"
                                 z3="2.8509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.9255"
                                 y3="-2.3170"
                                 z3="-0.8611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.8965"
                                 y3="-3.7577"
                                 z3="-0.6622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.0998"
                                 y3="-2.2658"
                                 z3="1.7913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.6949"
                                 y3="-1.8572"
                                 z3="1.1223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.7224"
                                 y3="-0.5862"
                                 z3="1.8959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.2750"
                                 y3="-4.5967"
                                 z3="-1.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.1916"
                                 y3="-3.3701"
                                 z3="-2.0449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.9618"
                                 y3="-3.0841"
                                 z3="-1.9828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.297928 0.000000 8.344482 8.692835 0.000000 8.314977 7.905101 2.775520 0.000000 6.950916 4.854522 9.204909 7.078976 0.000000 7.514085 5.348193 9.948652 7.796603 2.409908 0.000000 2.342248 3.569336 6.082224 6.388316 7.006653 7.809369 0.000000 3.683527 4.839502 4.895213 5.667467 7.791957 8.442914 1.523398 0.000000 2.296207 2.426624 6.389693 6.049941 5.619949 6.323527 1.491634 2.516451 0.000000 3.598727 3.083126 5.675393 4.906283 4.904161 5.559417 2.510354 2.935649 1.348101 0.000000 1.434833 3.471822 7.409758 7.806556 7.746058 8.333553 1.509725 2.548570 2.314233 3.578703 0.000000 4.687992 5.233985 3.663522 4.157977 7.165281 7.880470 2.491843 1.510302 2.832991 2.527743 3.828552 0.000000 4.652770 4.545491 4.179281 3.672028 5.806748 6.527206 2.852344 2.536341 2.418054 1.496277 4.203836 1.414237 0.000000 1.367362 1.217368 7.873967 7.434955 5.619660 6.203750 2.392554 3.704255 1.485526 2.556454 2.300512 4.288223 3.860565 0.000000 4.286307 2.923277 6.616086 5.270946 3.664282 4.098781 3.832304 4.364588 2.420930 1.461260 4.653553 3.875996 2.619572 2.989962 0.000000 6.022019 6.628900 2.379318 3.658163 8.152641 8.886386 3.751365 2.516605 4.231040 3.813833 5.035088 1.402351 2.441430 5.686736 5.046605 0.000000 5.980197 5.549440 3.665545 2.382069 5.629504 6.370690 4.232567 3.812762 3.695618 2.524551 5.604878 2.422205 1.404367 5.057730 3.066411 2.789206 0.000000 7.085062 7.338009 1.361921 2.390589 8.012898 8.758333 4.877085 3.801463 5.060444 4.313539 6.243792 2.424962 2.817390 6.544945 5.281300 1.392648 2.417806 0.000000 7.066119 6.875340 2.392144 1.362926 6.843928 7.585930 5.068127 4.304611 4.845055 3.809828 6.480199 2.795103 2.435965 6.280719 4.456771 2.409944 1.396847 1.391609 0.000000 4.967215 3.260693 7.234016 5.568553 2.441303 3.574189 4.648764 5.354474 3.273298 2.467005 5.516632 4.778980 3.461631 3.621504 1.393788 5.867931 3.607895 5.942540 4.961117 0.000000 4.805698 3.388247 7.212934 5.829787 4.105020 3.669065 4.645663 5.016333 3.276964 2.473493 5.207896 4.610511 3.466801 3.598748 1.403007 5.719104 3.817159 5.927768 5.106693 2.434647 0.000000 5.953760 3.928724 8.302003 6.345162 1.361066 2.273302 5.934016 6.643077 4.496757 3.713708 6.663664 6.053270 4.694222 4.590376 2.370313 7.098773 4.647264 7.054118 5.947967 1.379802 2.752879 0.000000 5.851263 4.067670 8.309553 6.598143 3.574235 2.441116 5.964160 6.409024 4.536358 3.759523 6.443871 5.955544 4.734174 4.606831 2.429455 7.007576 4.843053 7.070063 6.097355 2.828111 1.396941 2.407246 0.000000 6.332587 4.279345 8.778367 6.808658 2.273425 1.360752 6.481231 7.082941 5.002134 4.208147 7.057037 6.541329 5.206892 5.001717 2.746960 7.585126 5.165011 7.543304 6.441560 2.407485 2.375840 1.376031 1.379792 0.000000 7.819261 5.606854 10.163189 7.915551 1.442222 1.442123 8.058447 8.798964 6.605183 5.866850 8.681681 8.184499 6.802509 6.491143 4.476778 9.169665 6.576808 8.988943 7.772737 3.521153 4.482509 2.163720 3.521018 2.163568 0.000000 9.097965 9.462906 1.426462 3.401768 10.010714 10.462375 6.914565 5.593008 7.190726 6.443668 8.119885 4.465276 4.990630 8.649593 7.300842 3.215516 4.466582 2.378183 3.231490 8.059837 7.657602 9.035162 8.707049 9.322917 10.832659 0.000000 8.954461 8.478849 3.400608 1.425935 7.195447 8.262037 7.020167 6.450341 6.709891 5.621213 8.503380 4.968741 4.471242 8.057204 5.949490 4.461279 3.220537 3.228828 2.378160 5.944731 6.707478 6.694272 7.395016 7.363973 8.135793 4.272991 0.000000 2.789419 3.942056 6.191796 6.526207 7.084946 8.201769 1.098851 2.165359 2.105616 3.016394 2.148466 2.887292 3.241842 2.867050 4.298407 3.984615 4.490684 5.046026 5.251945 4.830935 5.328196 6.162984 6.586076 6.908945 8.263303 7.195343 6.945080 0.000000 4.254555 5.691628 4.921310 6.147399 8.709677 9.487110 2.149206 1.096592 3.435771 3.941310 2.954649 2.158401 3.403211 4.511385 5.393313 2.664830 4.555269 4.038744 4.806842 6.291217 6.105459 7.616480 7.495635 8.129700 9.779243 5.658324 6.823125 2.396784 0.000000 3.834944 5.036620 5.254892 6.066993 8.194519 8.540762 2.176355 1.097646 2.922562 3.308795 2.684575 2.121182 3.025356 3.934473 4.596086 2.975034 4.252952 4.219776 4.733156 5.767800 4.945090 6.955267 6.330151 7.189422 9.066647 5.691265 7.025950 3.070036 1.768344 0.000000 2.070277 4.281845 7.860408 8.501676 8.586188 9.316412 2.166889 3.066780 3.246610 4.516618 1.094531 4.446893 5.006161 3.168531 5.642610 5.507854 6.393627 6.785483 7.161286 6.399918 6.277786 7.577049 7.503682 8.054805 9.583546 8.621250 9.111423 2.368332 3.089552 3.309912 0.000000 2.060468 3.936287 7.517032 8.017065 8.243425 8.540528 2.194156 2.694896 2.837435 3.928794 1.096062 4.024726 4.480099 2.849767 4.942770 5.158740 5.865558 6.391752 6.687894 5.994121 5.224444 7.066011 6.464197 7.264945 9.056509 8.046184 8.864884 3.066765 3.151310 2.368842 1.778184 0.000000 6.382652 7.303445 2.612360 4.536782 9.180965 9.907037 4.103480 2.715224 4.879770 4.687219 5.220614 2.161753 3.426803 6.264429 5.996996 1.087598 3.876753 2.149834 3.393671 6.858357 6.631953 8.115855 7.956349 8.589758 10.210197 3.279116 5.276223 4.300349 2.455123 3.076514 5.523650 5.274208 0.000000 6.341544 5.503960 4.528228 2.590224 4.749918 5.482136 4.888795 4.704633 4.060647 2.754853 6.193885 3.419262 2.173276 5.247555 2.747602 3.876292 1.087545 3.390182 2.138613 3.013702 3.451344 3.846147 4.227829 4.367146 5.636559 5.261214 3.266204 5.131297 5.519588 5.108163 7.043394 6.482507 4.963750 0.000000 5.039651 3.559604 7.097332 5.527245 2.737473 4.420187 4.547138 5.326348 3.361428 2.709923 5.533524 4.735136 3.515016 3.788974 2.172021 5.767001 3.655080 5.840636 4.915939 1.085169 3.427419 2.147104 3.913146 3.389413 4.063924 8.079544 5.677905 4.479142 6.140044 5.927472 6.287849 6.176367 6.730066 3.164596 0.000000 4.733746 3.755666 7.038679 5.974288 5.191777 4.572525 4.515820 4.676013 3.344059 2.696958 4.948775 4.401215 3.499948 3.732675 2.169943 5.469450 3.997582 5.792450 5.156673 3.420506 1.087753 3.840631 2.146070 3.361514 5.509406 7.330947 7.017662 5.366455 5.769229 4.381234 6.041450 4.748307 6.287539 3.867361 4.330528 0.000000 6.494432 4.802939 8.929812 7.252492 4.428054 2.750725 6.723233 7.079399 5.350490 4.634811 7.075225 6.677566 5.538821 5.347474 3.416368 7.682205 5.631920 7.738806 6.801601 3.912194 2.163075 3.393718 1.084089 2.154729 4.075588 9.179460 8.146025 7.438758 8.175804 6.853454 8.153369 6.951254 8.592634 5.049536 4.997200 2.479096 0.000000 8.063106 5.786099 11.122353 8.942188 2.072059 2.072091 8.570550 9.445265 7.122341 6.549257 9.060970 8.955255 7.608149 6.796075 5.185661 10.012651 7.503163 9.916957 8.740641 4.209252 5.191298 2.915750 4.209225 2.915652 1.096049 11.827474 9.130409 8.740891 10.412409 9.716648 9.918929 9.465794 11.029638 6.607881 4.670080 6.197572 4.682483 0.000000 8.782418 6.616404 10.347025 7.919398 2.071997 2.072013 8.839245 9.476099 7.411162 6.548971 9.568586 8.722010 7.313981 7.435366 5.185542 9.590894 6.887242 9.256385 7.964799 4.209420 5.191147 2.916282 4.209264 2.916134 1.096073 10.987159 8.044841 9.017035 10.443919 9.764420 10.475293 9.942262 10.658118 5.868241 4.670104 6.197134 4.682372 1.781578 0.000000 9.296622 9.424216 2.081507 2.972489 9.599344 9.887414 7.224885 5.984642 7.284362 6.383848 8.436207 4.750168 4.996078 8.717996 7.045456 3.698799 4.269609 2.685425 3.077990 7.789151 7.270986 8.635968 8.201113 8.819729 10.311891 1.094566 4.016980 7.583639 6.231600 6.013220 9.050568 8.329072 4.006597 4.895393 7.911766 6.962295 8.606223 11.339977 10.400550 0.000000 10.087360 10.504325 2.051221 4.093261 10.941233 11.449911 7.858940 6.521631 8.206871 7.481323 9.066160 5.439224 6.009440 9.674067 8.345849 4.118015 5.440602 3.282044 4.131726 9.047843 8.731093 10.017236 9.758575 10.336894 11.777059 1.093434 4.725819 8.068299 6.468642 6.650699 9.500192 9.008106 4.023009 6.200334 9.013097 8.419963 10.229726 12.783575 11.880947 1.777318 0.000000 8.728880 9.288251 2.079942 4.176056 10.328585 10.661952 6.596449 5.169877 6.990959 6.383683 7.664144 4.267437 4.997220 8.405630 7.333879 3.061476 4.750680 2.690203 3.716690 8.241813 7.602955 9.257641 8.725837 9.471147 11.130595 1.094562 5.171119 6.980847 5.186934 5.107356 8.140114 7.474703 2.894964 5.633911 8.324002 7.139458 9.142502 12.094226 11.373800 1.794332 1.777542 0.000000 9.961013 9.367695 4.093251 2.050861 7.645508 8.611698 8.071389 7.484242 7.694113 6.545182 9.542947 5.987526 5.443953 9.014407 6.726117 5.435154 4.120778 4.129664 3.282406 6.657218 7.374653 7.244448 7.921476 7.839104 8.470785 4.727083 1.093397 8.022970 7.872900 8.004138 10.178588 9.872604 6.216524 4.003259 6.445864 7.702106 8.606155 9.491387 8.243304 4.317209 5.031777 5.711176 0.000000 8.513878 7.867051 4.174124 2.079644 6.300985 7.579534 6.730920 6.397630 6.291103 5.207143 8.210822 4.973122 4.267555 7.545346 5.412337 4.745005 3.065863 3.713485 2.688898 5.194320 6.295178 5.915164 6.914208 6.717385 7.314609 5.170787 1.094679 6.577037 6.835786 7.056404 8.826446 8.670808 5.645121 2.890518 4.825088 6.756496 7.748432 8.270291 7.232099 4.938981 5.709618 5.978842 1.777505 0.000000 9.126210 8.891784 2.970770 2.081083 7.989405 9.179637 7.051802 6.397365 6.964397 6.019223 8.551257 4.977909 4.760909 8.355162 6.560902 4.267129 3.707296 3.075448 2.686159 6.598893 7.411495 7.476685 8.217397 8.220122 9.020227 4.015880 1.094501 6.873659 6.595285 7.046583 9.046279 8.947969 4.917270 4.000541 6.220558 7.664091 8.998861 9.980248 8.981492 4.025977 4.314715 4.937968 1.777237 1.794230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2439770 0.1363546 0.0951175</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             rows="306">1.13231 0.85934 0.95134 0.86374 1.06682 1.12878 1.25964 0.20696 0.26967 0.43970 1.13248 0.85917 0.97442 0.85493 1.10617 1.27617 1.01401 0.21572 0.41393 0.35587 1.13214 0.85962 0.92902 0.88623 1.06174 1.34035 1.09078 0.22979 0.43527 0.30326 1.13214 0.85961 0.92902 0.88815 1.37451 1.03412 1.08383 0.46244 0.21314 0.29044 1.13234 0.85927 0.95413 0.89199 1.09564 1.21564 1.13491 0.24349 0.35157 0.34054 1.13233 0.85927 0.95399 0.89249 1.15338 1.23044 1.06265 0.31756 0.37008 0.24297 1.17418 0.81401 0.72288 0.56690 0.89119 0.87210 0.92201 0.02566 0.03903 0.20736 1.17419 0.81411 0.72130 0.68001 0.90225 0.88369 0.92098 0.20815 0.13732 0.22124 1.17428 0.81374 0.74471 0.46092 0.88498 0.93477 0.81011 0.04970 -0.04009 0.21717 1.17433 0.81357 0.75174 0.49060 0.91438 0.93650 0.75918 -0.14779 0.00733 0.18359 1.17432 0.81411 0.74758 0.61333 0.70354 0.95384 0.97109 0.03881 0.12498 0.21069 1.17433 0.81373 0.75128 0.41190 0.92724 0.90456 0.77075 -0.25774 -0.12502 0.19196 1.17430 0.81372 0.74618 0.49457 0.90042 0.92793 0.79618 -0.10760 -0.18820 0.22453 1.17447 0.81379 0.80145 0.16207 0.92428 0.82308 0.76186 0.08665 0.13748 0.15496 1.17423 0.81379 0.74831 0.44120 0.87879 0.84393 0.92597 -0.09306 0.12174 -0.23462 1.17430 0.81389 0.74593 0.57333 0.93995 0.92621 0.78678 0.18518 0.21036 0.25776 1.17431 0.81383 0.74887 0.58461 0.93726 0.94088 0.76665 0.16683 0.19859 0.24299 1.17433 0.81379 0.76800 0.31245 0.80021 0.94959 0.83213 -0.03165 -0.01885 0.19492 1.17431 0.81381 0.76454 0.31525 0.96109 0.78286 0.84253 -0.01841 -0.02720 0.20786 1.17425 0.81395 0.74381 0.54680 0.87513 0.84307 0.95021 0.14682 0.17831 0.24697 1.17433 0.81399 0.74857 0.54386 0.87706 0.83450 0.92438 0.15677 0.20606 0.11712 1.17425 0.81386 0.77523 0.25455 0.90351 0.87076 0.85157 0.03521 0.11462 0.00895 1.17428 0.81409 0.74683 0.52147 0.88338 0.83850 0.93740 0.10841 0.15589 0.15093 1.17425 0.81387 0.77462 0.27373 0.80463 0.84660 0.97512 0.04744 0.10780 0.03887 1.17445 0.81398 0.77275 0.60098 0.89818 0.97344 0.68721 0.11572 0.16440 0.06044 1.17431 0.81432 0.74861 0.67247 0.93864 0.96649 0.75423 0.18766 0.18423 0.09052 1.17431 0.81432 0.74854 0.67206 0.97568 0.93882 0.74527 0.18887 0.18833 0.08556 0.51642 0.19248 0.51716 0.24561 0.51459 0.25003 0.51977 0.24695 0.51884 0.25747 0.51630 0.21963 0.51360 0.20658 0.51529 0.21600 0.51865 0.23752 0.51586 0.23143 0.51971 0.24102 0.52029 0.24591 0.51679 0.24486 0.51709 0.24897 0.51939 0.26752 0.51719 0.24913 0.51904 0.26475 0.51727 0.24823</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0121 -1.0118 0.4535</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.5805 -147.7957 -149.1251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.3438 -4.9724 6.9352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7467 2.0380 0.7086 -21.3438 -4.9724 6.9352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.5124 -17.4936 12.0696 -52.3728 -73.2378 24.0509 -5.1962 6.5868 -23.7164 11.3998</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8139.6233 -4557.9852 -742.2618 -222.0037 -406.9531 -278.9124 90.5185 72.2848 -37.7852 -2152.2371 -1561.6622 -889.0852 58.5085 30.0198 60.9345</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.337612"
                                 y3="4.333388"
                                 z3="-0.687734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.898841"
                                 y3="2.632131"
                                 z3="-0.442678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.17436"
                                 y3="-0.993906"
                                 z3="0.311348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.979685"
                                 y3="-2.918664"
                                 z3="-0.068352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.626667"
                                 y3="-1.470652"
                                 z3="-1.186581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.591137"
                                 y3="-2.748261"
                                 z3="0.84122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.739948"
                                 y3="3.080033"
                                 z3="-0.735998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.919342"
                                 y3="2.756726"
                                 z3="0.195132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.442583"
                                 y3="2.163735"
                                 z3="-0.443778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.263871"
                                 y3="0.83559"
                                 z3="-0.101536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.135964"
                                 y3="4.493497"
                                 z3="-0.553332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.224632"
                                 y3="1.267018"
                                 z3="0.129881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.138852"
                                 y3="0.339206"
                                 z3="-0.003771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.696919"
                                 y3="2.95606"
                                 z3="-0.507331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.384337"
                                 y3="-0.111912"
                                 z3="0.175295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.541163"
                                 y3="0.784794"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.437095"
                                 y3="-1.048233"
                                 z3="-0.070416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.826148"
                                 y3="-0.599283"
                                 z3="0.214363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.758509"
                                 y3="-1.522389"
                                 z3="0.014322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.472323"
                                 y3="-0.238741"
                                 z3="-0.741825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.363796"
                                 y3="-0.897474"
                                 z3="1.362345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.481349"
                                 y3="-1.139397"
                                 z3="-0.415315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.40845"
                                 y3="-1.800542"
                                 z3="1.688172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.460544"
                                 y3="-1.899885"
                                 z3="0.774581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.456604"
                                 y3="-2.315949"
                                 z3="-0.293749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.489642"
                                 y3="-1.943884"
                                 z3="1.407215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.731631"
                                 y3="-3.342595"
                                 z3="-1.273883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.058532"
                                 y3="2.939351"
                                 z3="-1.790455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8137"
                                 y3="3.348853"
                                 z3="-0.070957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.640566"
                                 y3="3.03497"
                                 z3="1.234679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.450513"
                                 y3="5.221043"
                                 z3="-1.317239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.342946"
                                 y3="4.896823"
                                 z3="0.456251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.381479"
                                 y3="1.475518"
                                 z3="0.373672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.640248"
                                 y3="-1.782574"
                                 z3="-0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.51763"
                                 y3="0.352941"
                                 z3="-1.657145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.527372"
                                 y3="-0.786269"
                                 z3="2.059594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.39095"
                                 y3="-2.390181"
                                 z3="2.607678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.292011"
                                 y3="-1.711193"
                                 z3="0.106991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.790577"
                                 y3="-3.206542"
                                 z3="-0.846844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.861318"
                                 y3="-2.849123"
                                 z3="1.343175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.552694"
                                 y3="-2.194586"
                                 z3="1.274925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.337197"
                                 y3="-1.448842"
                                 z3="2.384479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.844947"
                                 y3="-4.433154"
                                 z3="-1.180273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.153982"
                                 y3="-3.100469"
                                 z3="-2.185709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.72168"
                                 y3="-2.852676"
                                 z3="-1.316817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.322017 0.000000 8.472544 8.882189 0.000000 8.462560 8.093732 2.943716 0.000000 6.689814 4.513491 9.926290 7.823284 0.000000 7.941843 5.784538 9.935969 7.627169 2.396983 0.000000 2.426825 3.677966 6.112113 6.437899 7.050696 8.054632 0.000000 3.724655 4.861811 4.967484 5.779602 7.913917 8.550360 1.537043 0.000000 2.359658 2.500520 6.487755 6.138700 5.591697 6.556632 1.524262 2.517644 0.000000 3.705554 3.207335 5.752555 4.961470 5.052728 5.697193 2.539236 2.923216 1.383125 0.000000 1.488329 3.561877 7.499646 7.953746 7.658637 8.759755 1.547915 2.599424 2.403021 3.707326 0.000000 4.770818 5.333042 3.720968 4.257855 7.494546 7.942492 2.498212 1.522068 2.871798 2.536205 3.903778 0.000000 4.749122 4.664022 4.261668 3.742533 6.157584 6.563478 2.864858 2.548162 2.454271 1.491170 4.308820 1.434439 0.000000 1.434810 1.246485 7.967870 7.521683 5.351689 6.537153 2.450710 3.689246 1.484984 2.591271 2.392758 4.317114 3.891413 0.000000 4.528542 3.194587 6.619134 5.194411 3.770091 4.204445 3.941010 4.375360 2.539433 1.493265 4.904285 3.863699 2.569447 3.158503 0.000000 6.104487 6.734914 2.415682 3.758854 8.593581 8.886641 3.751945 2.553684 4.271532 3.821111 5.097748 1.406777 2.455908 5.719944 5.006943 0.000000 6.086207 5.699473 3.757107 2.424479 6.180086 6.329356 4.239292 3.844580 3.740230 2.538315 5.712873 2.453716 1.420697 5.103656 2.982876 2.808295 0.000000 7.197877 7.489941 1.408123 2.485147 8.612318 8.709865 4.895425 3.859933 5.127327 4.345908 6.335868 2.460705 2.854804 6.607994 5.233375 1.413442 2.447495 0.000000 7.180613 7.033810 2.490755 1.416099 7.482357 7.496920 5.081325 4.364370 4.903504 3.835136 6.587173 2.842388 2.467621 6.338728 4.379330 2.447204 1.406464 1.425481 0.000000 4.711142 2.917758 7.755721 6.112278 2.521232 3.645970 4.618764 5.397910 3.159203 2.537995 5.406733 5.008849 3.730862 3.295905 1.428604 6.179261 4.048408 6.380832 5.438852 0.000000 5.618311 4.251186 6.622793 4.999793 4.179939 3.756690 4.964810 5.049213 3.671745 2.521169 5.914530 4.368158 3.107876 4.296089 1.423592 5.304463 3.149686 5.323749 4.381904 2.467852 0.000000 5.883978 3.816345 8.687377 6.710524 1.419977 2.323564 5.977105 6.687293 4.488384 3.788298 6.695782 6.216615 4.868459 4.468269 2.408735 7.311230 4.931364 7.354437 6.266346 1.391375 2.775362 0.000000 6.664587 4.942630 7.748892 5.776467 3.646029 2.525792 6.293570 6.459694 4.911755 3.840764 7.149357 5.770931 4.474879 5.286944 2.487785 6.645667 4.294976 6.518079 5.438438 2.889323 1.418802 2.452118 0.000000 6.745287 4.726140 8.694651 6.574571 2.321690 1.415070 6.687717 7.138834 5.206293 4.297572 7.454767 6.539582 5.174341 5.322957 2.804750 7.517444 5.042439 7.423024 6.276712 2.456719 2.397216 1.412313 1.396932 0.000000 7.831666 5.572057 10.729927 8.460794 1.483399 1.491335 8.228576 8.965245 6.725361 6.077303 8.815483 8.486372 7.115755 6.478806 4.654152 9.532290 7.012849 9.453814 8.259099 3.663536 4.637434 2.302321 3.672179 2.301889 0.000000 9.508120 9.732865 1.484178 3.070404 10.454255 10.128647 7.238281 6.025938 7.449161 6.565419 8.599156 4.754131 5.112021 8.906268 7.219788 3.548694 4.405534 2.449094 3.094657 8.421328 6.933008 9.189532 7.904388 8.972625 11.083863 0.000000 9.217456 8.963895 3.179743 1.482716 8.565801 8.607867 7.105607 6.530246 6.959368 5.898786 8.651725 5.048775 4.678819 8.350438 6.221781 4.402081 3.460827 3.122430 2.433021 6.957445 6.236320 7.590672 6.989442 7.616101 9.297222 3.497897 0.000000 2.983427 4.191860 6.068618 6.401000 7.220407 8.437619 1.110481 2.171843 2.160664 3.004498 2.190199 2.800747 3.155859 3.039605 4.375157 3.866296 4.359206 4.919444 5.104338 4.864857 5.525310 6.256015 6.825497 7.100681 8.503253 7.328425 6.846543 0.000000 4.310814 5.769315 4.957663 6.269715 8.934837 9.635273 2.194310 1.105122 3.485238 3.973522 2.951807 2.172873 3.444939 4.548670 5.446197 2.683909 4.607539 4.085858 4.872302 6.423624 6.126755 7.738903 7.541993 8.223766 10.026842 6.112178 6.860401 2.490980 0.000000 3.775063 4.856132 5.438022 6.239943 8.089582 8.510858 2.167189 1.111662 2.813499 3.201503 2.754652 2.165033 3.008757 3.765585 4.491681 3.107286 4.291529 4.361836 4.848566 5.616013 4.950415 6.810421 6.323161 7.112370 9.018772 6.295566 7.165108 3.082100 1.783102 0.000000 2.093227 4.322672 7.974498 8.614595 8.400810 9.674036 2.237305 3.243082 3.302679 4.606568 1.100825 4.569023 5.102091 3.224525 5.833930 5.627850 6.467745 6.900500 7.250777 6.219591 6.921570 7.531813 8.155294 8.389260 9.630566 9.173421 9.170796 2.408264 3.262356 3.564747 0.000000 2.109605 4.055378 7.619990 8.264952 8.242614 9.107178 2.209025 2.670809 2.982764 4.144027 1.106694 4.101554 4.649404 2.975921 5.305646 5.213640 6.067803 6.511404 6.872884 5.977888 6.108015 7.198668 7.344557 7.795070 9.285546 8.613251 9.075492 3.064547 2.962901 2.399221 1.806088 0.000000 6.480895 7.416687 2.594339 4.633492 9.605260 9.928079 4.131173 2.781275 4.940996 4.713238 5.290740 2.180572 3.456631 6.317840 5.983638 1.095360 3.903324 2.153734 3.427917 7.152456 6.294184 8.323722 7.652687 8.547011 10.564495 3.740126 5.133318 4.227084 2.482944 3.268919 5.686882 5.293571 0.000000 6.444964 5.662618 4.632536 2.605007 5.364311 5.424195 4.891136 4.734132 4.098396 2.772324 6.305221 3.454172 2.190081 5.291570 2.654192 3.901406 1.093619 3.425942 2.146788 3.513674 2.701312 4.176143 3.595605 4.220838 6.120607 5.117028 3.620111 4.994412 5.574681 5.130268 7.091895 6.719922 4.996204 0.000000 4.263350 2.610547 8.053302 6.591520 2.827536 4.489846 4.347109 5.375484 3.009493 2.780701 5.040254 5.149568 4.012941 2.961733 2.204150 6.365002 4.485626 6.682275 5.843655 1.090849 3.465861 2.167481 3.980020 3.446390 4.197546 8.875929 7.270292 4.415452 6.317797 5.731188 5.711726 5.770286 7.278881 4.074770 0.000000 5.866445 4.854965 5.967347 4.623279 5.273543 4.674188 4.936570 4.692061 3.869959 2.714837 5.928181 3.938693 2.881053 4.686360 2.177091 4.723805 2.909415 4.732122 3.939799 3.454065 1.094590 3.869865 2.169138 3.390412 5.672342 6.161991 5.982138 5.587326 5.727237 4.470158 6.960391 5.968727 5.661699 2.746524 4.367273 0.000000 7.561457 5.897986 8.028489 6.023633 4.498929 2.844190 7.134839 7.133698 5.817703 4.719100 7.985130 6.388911 5.169983 6.226335 3.481417 7.131140 4.860755 6.898376 5.830565 3.981769 2.198653 3.448465 1.092461 2.178224 4.221613 7.983986 7.311608 7.723109 8.197560 6.897138 9.022727 8.074853 8.111733 4.188294 5.072424 2.519098 0.000000 7.855865 5.538971 11.490602 9.351635 2.122395 2.123105 8.550727 9.348604 7.038055 6.547370 8.958408 9.022388 7.709354 6.578413 5.162134 10.145949 7.759514 10.179638 9.052963 4.180744 5.150278 2.915403 4.194063 2.915217 1.106448 11.855466 10.248985 8.902716 10.418720 9.312547 9.774761 9.370727 11.142246 6.940240 4.649600 6.156233 4.683240 0.000000 8.758125 6.528061 11.245755 8.809450 2.117409 2.120905 9.065377 9.802506 7.589688 6.887582 9.721143 9.230943 7.829437 7.406143 5.480552 10.208038 7.582900 10.020247 8.755846 4.453053 5.459734 3.129191 4.454427 3.124968 1.100276 11.572313 9.532750 9.250551 10.844759 9.925275 10.497459 10.246106 11.264194 6.616542 4.902927 6.481236 4.915041 1.843178 0.000000 9.702565 9.667134 2.145808 2.353250 9.915731 9.466311 7.514223 6.434188 7.513541 6.475482 8.935310 5.036547 5.082958 8.951815 6.918415 4.019250 4.119071 2.721686 2.819198 8.058759 6.523905 8.695720 7.353099 8.395102 10.460559 1.103789 2.892871 7.601793 6.678878 6.708768 9.573953 9.011215 4.457880 4.625173 8.585104 5.814344 7.375974 11.279175 10.880569 0.000000 10.427050 10.750761 2.066377 3.885238 11.470013 11.166003 8.102681 6.866542 8.419192 7.585655 9.447084 5.659146 6.112679 9.887452 8.279080 4.359698 5.412340 3.332241 4.054233 9.452171 8.022527 10.229973 8.979317 10.030060 12.111924 1.100195 3.971491 8.120325 6.820644 7.174878 9.947234 9.461462 4.358450 6.111923 9.867000 7.261294 9.044515 12.906749 12.565122 1.814891 0.000000 9.350173 9.616625 2.128697 3.706024 10.584495 10.131236 7.168179 5.844808 7.379404 6.539944 8.425850 4.706077 5.150432 8.788886 7.200478 3.576683 4.625775 2.777485 3.503239 8.498630 6.800887 9.257502 7.784830 8.955191 11.154860 1.106052 4.421284 7.415746 5.951057 5.923824 9.059236 8.302293 3.675407 5.380112 9.015511 5.910814 7.788466 11.853027 11.719996 1.808745 1.806841 0.000000 10.195771 9.794946 3.977525 2.068509 8.974670 8.837014 8.141645 7.569285 7.902169 6.767993 9.686831 6.069092 5.610929 9.260972 6.917811 5.417599 4.299677 4.079697 3.328657 7.595606 6.789473 8.068990 7.366383 7.975531 9.580570 3.949251 1.100419 7.905078 7.928032 8.152556 10.234473 10.099044 6.133108 4.268681 7.975995 6.550853 7.576854 10.574688 9.719005 3.148008 4.286150 4.882661 0.000000 8.813658 8.516896 3.841202 2.132284 8.012057 8.323053 6.791747 6.442009 6.609194 5.614095 8.333150 5.029969 4.544554 7.939127 5.924707 4.599243 3.410841 3.531017 2.736215 6.475306 6.152413 7.141969 6.901986 7.345520 8.850829 4.438705 1.106224 6.405198 6.795714 7.185617 8.792641 8.879107 5.384871 3.453633 6.661276 6.077045 7.363922 9.819029 9.044829 3.928256 4.934355 5.327374 1.806761 0.000000 9.420736 9.429717 2.512145 2.144193 9.450849 9.560156 7.168583 6.450154 7.252323 6.319489 8.693558 5.029917 4.974823 8.694544 6.857232 4.130831 3.949434 2.867799 2.719492 7.675737 6.930638 8.428388 7.808694 8.498855 10.243642 2.972544 1.105468 6.869539 6.606930 7.118130 9.133882 9.075892 4.659051 4.360115 7.924608 6.574400 8.136650 11.163852 10.528705 2.663657 3.240806 4.006145 1.812516 1.809434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2370063 0.1314696 0.0904297</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= 291 292 293 294 294 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="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= 19701 NPrTT= 102096 LenC2= 16325 LenP2D= 50618.</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= 306 RedAO= T EigKep= 2.63D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 292 292 292 293 294 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">-1260.31791693519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.43620566726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118288732068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.51476463562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078558968366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1259.88413062414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.630634011479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.63319367948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.749063055341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.68301885183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049825172347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.68965536613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006636514301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69013353694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478170809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69022045727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086920327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69022912527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008668003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69041650204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187376767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042731146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010809419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042370837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003603084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042769908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003990705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042784027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042784206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042784220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042784225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69042784225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1260.69042784</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.257078919101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.813481601449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.861861611962e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</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">-1.97192811e+00 -3.98072339e-01 1.78405751e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025865691 0.037797141 -0.004681132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046129490 -0.003375404 -0.001689726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026124406 -0.008854365 -0.027628863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004619151 -0.028617889 0.026990698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009380334 -0.009214905 -0.017351534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018442427 -0.012592232 0.005291321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013112509 -0.006646564 0.006197481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168326 -0.001922812 -0.006031132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001066140 0.012538352 -0.000677339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021994034 0.003090180 -0.003141450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020285255 0.021171681 -0.002550152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009417788 0.008841570 -0.001511606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017808561 -0.003334347 0.001341394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026381202 -0.032475644 0.001291655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008284047 -0.006319041 0.009578071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009189994 0.010398181 0.000400448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005520458 -0.001478004 -0.000328892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290736 0.012903691 0.006155854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018523008 0.006789953 -0.005668766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925862 -0.004729189 -0.012482820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005022615 0.001644555 0.005103332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036633522 0.025814044 -0.005927807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980103 0.000787099 0.013245414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022444258 0.020717633 0.032579556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056264115 -0.042877742 -0.024491700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006983522 -0.006064161 0.014006787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003681557 -0.007209996 -0.014602470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003318646 0.001679120 -0.007024621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006231506 0.001840583 0.000306593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002832880 0.004648064 0.007375249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002345143 0.006792288 -0.001538026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003425916 -0.001793089 0.007061535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004993297 0.002308461 -0.000300876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444064 -0.002735154 0.000324449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001669096 0.001613119 -0.004951287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003357747 0.002803097 0.001965707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464811 -0.001387020 0.005274658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005748398 0.003947806 -0.001618513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001877453 -0.007153701 -0.000168795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370350 -0.005309293 0.005649690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004392767 -0.001219655 -0.003401571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066344 0.006852357 0.007494623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442551 -0.004723977 0.003212779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870071 0.001585759 -0.007087280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006020047 0.003469451 -0.005990935</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056264115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013634573</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">-1260.73650108081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651352501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012444197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651348674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651361193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651363551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651364115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651364164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651364164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651364169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1260.73651364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254881589825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.729591832951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.821401876458e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</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="306">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-18.812881 -18.809014 -18.795353 -18.791824 -18.789918 -18.746912 -10.017053 -10.016884 -9.975856 -9.972567 -9.970541 -9.968745 -9.959397 -9.950093 -9.949039 -9.943067 -9.932381 -9.930913 -9.930355 -9.926914 -9.925008 -9.920387 -9.918084 -9.917776 -9.917506 -9.914650 -9.913742 -1.029210 -0.989953 -0.975666 -0.955116 -0.945239 -0.925842 -0.813335 -0.790931 -0.765573 -0.733882 -0.700908 -0.694839 -0.691613 -0.679620 -0.651415 -0.638709 -0.629483 -0.616279 -0.593335 -0.571452 -0.567937 -0.551915 -0.546424 -0.519720 -0.492353 -0.479916 -0.471497 -0.468867 -0.462910 -0.461491 -0.451843 -0.446615 -0.437742 -0.422921 -0.418980 -0.410529 -0.406459 -0.404943 -0.400906 -0.398914 -0.392433 -0.386870 -0.381402 -0.372622 -0.363930 -0.363079 -0.356686 -0.353307 -0.350379 -0.345899 -0.336674 -0.330938 -0.325182 -0.315429 -0.312242 -0.306865 -0.304425 -0.301726 -0.292356 -0.285226 -0.269212 -0.247168 -0.241151 -0.236261 -0.228145 -0.219666 -0.208772 -0.200677 -0.184294 -0.102091 -0.051689 -0.043955 -0.033921 -0.018970 0.019542 0.027373 0.034527 0.043650 0.047271 0.053254 0.070565 0.075924 0.079586 0.096928 0.098615 0.103713 0.108232 0.108865 0.111389 0.121966 0.124477 0.129566 0.135934 0.139459 0.141446 0.145827 0.153131 0.155543 0.158942 0.165077 0.168692 0.170130 0.174648 0.178673 0.180849 0.185795 0.192918 0.198487 0.202032 0.208909 0.210528 0.215451 0.225875 0.230194 0.234927 0.238113 0.244286 0.246180 0.246591 0.248342 0.250068 0.258602 0.263221 0.273101 0.279197 0.282220 0.284240 0.287933 0.297179 0.299306 0.308358 0.310226 0.320181 0.323693 0.331179 0.334687 0.342163 0.346097 0.348689 0.352280 0.360941 0.363143 0.371374 0.373221 0.376432 0.384340 0.387022 0.390144 0.397196 0.401960 0.410208 0.417010 0.419403 0.422495 0.433360 0.438401 0.442086 0.448020 0.453066 0.458734 0.467261 0.480476 0.488862 0.490074 0.497969 0.510198 0.519670 0.526728 0.530817 0.540571 0.556560 0.568533 0.573344 0.582333 0.590343 0.595053 0.603538 0.612488 0.619620 0.626318 0.642798 0.651064 0.661436 0.681644 0.713763 0.719069 0.739027 0.754741 0.756327 0.765849 0.778085 0.798260 0.808219 0.811817 0.815835 0.829476 0.835236 0.840281 0.851764 0.861983 0.863504 0.872475 0.887824 0.897834 0.901434 0.912158 0.918732 0.937942 0.944886 0.952209 0.963975 0.966562 0.970658 0.981532 1.000161 1.008531 1.015270 1.043005 1.050331 1.060877 1.064177 1.071298 1.085795 1.088962 1.101404 1.108836 1.113897 1.123627 1.132708 1.138525 1.154429 1.168819 1.169698 1.177401 1.191978 1.197650 1.208304 1.222810 1.252731 1.265991 1.334614 1.342442 1.386057 1.423407 1.457770 1.480034 1.684358 1.717550 1.743061 1.749275 1.759928 1.760932 22.260476 22.391504 22.455245 22.470203 22.503759 22.524854 22.527837 22.531652 22.558015 22.577850 22.596246 22.617851 22.629862 22.657591 22.677824 22.705770 22.714907 22.723242 22.778957 22.789103 22.795511 41.512426 41.530714 41.541377 41.545119 41.554130 41.573452</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">29.116360 29.116340 29.117367 29.116040 29.117538 29.116722 15.955686 15.959515 15.955409 15.953741 15.955157 15.953479 15.958081 15.958434 15.958518 15.953468 15.953635 15.953044 15.956381 15.952562 15.953988 15.955958 15.952695 15.952418 15.954821 15.953465 15.954660 2.305392 2.451877 2.440795 2.616727 2.816008 2.718761 1.492784 1.559625 1.599284 1.585383 1.728651 1.706145 1.698538 1.696654 1.653763 1.610231 1.717946 1.766162 1.765010 1.563675 1.602146 1.633231 1.636128 1.597889 1.697603 1.595744 1.489113 1.458471 1.497524 1.353045 1.476778 1.401122 1.484937 1.316393 1.418402 1.238263 1.448882 1.453030 1.280651 1.326940 1.354761 1.243758 1.456615 1.594457 1.922202 1.433971 1.333819 1.344049 1.563505 1.339186 1.435540 1.649075 2.291360 1.729772 1.748004 2.213564 1.666608 1.667332 2.167599 1.580892 1.809624 1.689987 2.287977 1.793611 1.744251 1.957108 2.132565 1.754475 1.879940 1.753385 1.475453 1.663892 1.619911 1.924162 2.000377 2.108214 1.948167 1.988700 1.971319 2.358484 1.989265 1.407786 1.286133 1.710596 1.357993 1.339503 1.446508 1.771735 1.307532 1.291878 1.773192 1.442435 1.652676 1.570719 1.228649 1.492814 1.186223 1.265715 1.531961 1.598899 1.435647 1.372338 1.602396 1.662013 1.709188 1.767788 1.736114 2.170586 1.585054 1.541630 1.678026 1.335468 1.573741 1.425537 1.510487 1.115600 1.366104 1.567424 1.657770 1.438839 1.725063 1.337411 1.665058 1.637485 1.719341 1.943533 1.843010 1.867605 2.080059 2.264573 1.698108 1.686748 1.517990 1.772986 1.925427 1.815911 1.865534 1.971272 1.488073 1.806687 1.648670 1.695326 2.001198 1.920004 2.001649 2.026148 1.900905 1.939849 2.117165 2.004393 1.925754 1.887361 2.125904 2.007712 2.024515 2.033034 2.183729 1.963391 2.081903 1.841707 1.797851 2.302692 1.845161 2.044564 2.138088 1.960129 1.836785 2.142606 1.924038 2.064563 2.253987 2.794521 2.196463 2.079482 2.616242 2.128185 2.514768 2.778849 2.633011 3.351971 1.969968 2.156010 2.310235 2.724770 2.160141 2.562763 2.427444 2.497029 2.346946 2.420587 2.531946 2.658863 2.624949 2.677084 2.535885 2.537955 2.717321 2.692355 2.553454 2.754248 2.723669 2.806573 2.612577 2.783637 2.721110 2.610292 2.758264 2.717845 2.922914 2.756938 2.694457 2.737858 2.620696 2.830641 2.874832 2.858069 2.824001 2.948915 2.804619 2.777973 2.876073 2.810579 2.787073 2.879470 2.789044 2.851456 2.808555 2.763989 2.708804 2.711255 3.059111 2.874285 2.809129 2.900067 2.698885 2.796315 2.926161 2.786711 3.064895 3.110685 2.862974 2.853839 2.925997 2.966568 2.952476 3.050451 4.982700 5.399872 5.354423 5.367012 5.441580 5.466826 57.408698 57.405025 57.399236 57.400671 57.391447 57.396500 57.405628 57.402687 57.407824 57.406423 57.404695 57.407426 57.405987 57.399055 57.385210 57.400574 57.401767 57.399617 57.386581 57.397572 57.387246 105.848158 105.844552 105.842482 105.838873 105.840336 105.840231</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.254881589825D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14265.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 13:26:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.178302 -0.202856 -0.268194 -0.267392 -0.219507 -0.215162 -0.235319 -0.663223 -0.050294 0.116582 -0.352275 0.437015 0.217972 0.159906 0.379721 -0.613692 -0.574812 0.205070 0.183367 -0.519322 -0.396624 0.197504 -0.331169 0.143094 -0.261537 -0.531473 -0.531740 0.291098 0.237236 0.235379 0.233282 0.223694 0.264067 0.279817 0.268711 0.243834 0.252710 0.239273 0.233802 0.238342 0.233938 0.213092 0.233678 0.216211 0.234497</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="91">-18.74691 -10.01705 -10.01688 -9.97586 -9.97257 -9.97054 -9.96874 -9.95940 -9.95009 -9.94904 -9.94307 -9.93238 -9.93091 -9.93036 -9.92691 -9.92501 -9.92039 -9.91808 -9.91778 -9.91751 -9.91465 -9.91374 -1.02921 -0.98995 -0.97567 -0.95512 -0.94524 -0.92584 -0.81333 -0.79093 -0.76557 -0.73388 -0.70091 -0.69484 -0.69161 -0.67962 -0.65141 -0.63871 -0.62948 -0.61628 -0.59334 -0.57145 -0.56794 -0.55191 -0.54642 -0.51972 -0.49235 -0.47992 -0.47150 -0.46887 -0.46291 -0.46149 -0.45184 -0.44661 -0.43774 -0.42292 -0.41898 -0.41053 -0.40646 -0.40494 -0.40091 -0.39891 -0.39243 -0.38687 -0.38140 -0.37262 -0.36393 -0.36308 -0.35669 -0.35331 -0.35038 -0.34590 -0.33667 -0.33094 -0.32518 -0.31543 -0.31224 -0.30687 -0.30442 -0.30173 -0.29236 -0.28523 -0.26921 -0.24717 -0.24115 -0.23626 -0.22815 -0.21967 -0.20877 -0.20068 -0.18429</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.10209 -0.05169 -0.04396 -0.03392 -0.01897 0.01954 0.02737 0.03453 0.04365 0.04727 0.05325 0.07056 0.07592 0.07959 0.09693 0.09862 0.10371 0.10823 0.10887 0.11139 0.12197 0.12448 0.12957 0.13593 0.13946 0.14145 0.14583 0.15313 0.15554 0.15894 0.16508 0.16869 0.17013 0.17465 0.17867 0.18085 0.18579 0.19292 0.19849 0.20203 0.20891 0.21053 0.21545 0.22587 0.23019 0.23493 0.23811 0.24429 0.24618 0.24659 0.24834 0.25007 0.25860 0.26322 0.27310 0.27920 0.28222 0.28424 0.28793 0.29718 0.29931 0.30836 0.31023 0.32018 0.32369 0.33118 0.33469 0.34216 0.34610 0.34869 0.35228 0.36094 0.36314 0.37137 0.37322 0.37643 0.38434 0.38702 0.39014 0.39720 0.40196 0.41021 0.41701 0.41940 0.42249 0.43336 0.43840 0.44209 0.44802 0.45307 0.45873 0.46726 0.48048 0.48886 0.49007 0.49797 0.51020 0.51967 0.52673 0.53082 0.54057 0.55656 0.56853 0.57334 0.58233 0.59034 0.59505 0.60354 0.61249 0.61962 0.62632 0.64280 0.65106 0.66144 0.68164 0.71376 0.71907 0.73903 0.75474 0.75633 0.76585 0.77808 0.79826 0.80822 0.81182 0.81583 0.82948 0.83524 0.84028 0.85176 0.86198 0.86350 0.87247 0.88782 0.89783 0.90143 0.91216 0.91873 0.93794 0.94489 0.95221 0.96398 0.96656 0.97066 0.98153 1.00016 1.00853 1.01527 1.04301 1.05033 1.06088 1.06418 1.07130 1.08579 1.08896 1.10140 1.10884 1.11390 1.12363 1.13271 1.13852 1.15443 1.16882 1.16970 1.17740 1.19198 1.19765 1.20830 1.22281 1.25273 1.26599 1.33461 1.34244 1.38606 1.42341 1.45777 1.48003 1.68436 1.71755 1.74306 1.74928 1.75993 1.76093 22.26048 22.39150 22.45525 22.47020 22.50376 22.52485 22.52784 22.53165 22.55802 22.57785 22.59625 22.61785 22.62986 22.65759 22.67782 22.70577 22.71491 22.72324 22.77896 22.78910 22.79551 41.51243 41.53071 41.54138 41.54512 41.55413 41.57345</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="306">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="306">-18.81288 -18.80901 -18.79535 -18.79182 -18.78992 -18.74691 -10.01705 -10.01688 -9.97586 -9.97257 -9.97054 -9.96874 -9.95940 -9.95009 -9.94904 -9.94307 -9.93238 -9.93091 -9.93036 -9.92691 -9.92501 -9.92039 -9.91808 -9.91778 -9.91751 -9.91465 -9.91374 -1.02921 -0.98995 -0.97567 -0.95512 -0.94524 -0.92584 -0.81333 -0.79093 -0.76557 -0.73388 -0.70091 -0.69484 -0.69161 -0.67962 -0.65141 -0.63871 -0.62948 -0.61628 -0.59334 -0.57145 -0.56794 -0.55191 -0.54642 -0.51972 -0.49235 -0.47992 -0.47150 -0.46887 -0.46291 -0.46149 -0.45184 -0.44661 -0.43774 -0.42292 -0.41898 -0.41053 -0.40646 -0.40494 -0.40091 -0.39891 -0.39243 -0.38687 -0.38140 -0.37262 -0.36393 -0.36308 -0.35669 -0.35331 -0.35038 -0.34590 -0.33667 -0.33094 -0.32518 -0.31543 -0.31224 -0.30687 -0.30442 -0.30173 -0.29236 -0.28523 -0.26921 -0.24717 -0.24115 -0.23626 -0.22815 -0.21967 -0.20877 -0.20068 -0.18429 -0.10209 -0.05169 -0.04396 -0.03392 -0.01897 0.01954 0.02737 0.03453 0.04365 0.04727 0.05325 0.07056 0.07592 0.07959 0.09693 0.09862 0.10371 0.10823 0.10887 0.11139 0.12197 0.12448 0.12957 0.13593 0.13946 0.14145 0.14583 0.15313 0.15554 0.15894 0.16508 0.16869 0.17013 0.17465 0.17867 0.18085 0.18579 0.19292 0.19849 0.20203 0.20891 0.21053 0.21545 0.22587 0.23019 0.23493 0.23811 0.24429 0.24618 0.24659 0.24834 0.25007 0.25860 0.26322 0.27310 0.27920 0.28222 0.28424 0.28793 0.29718 0.29931 0.30836 0.31023 0.32018 0.32369 0.33118 0.33469 0.34216 0.34610 0.34869 0.35228 0.36094 0.36314 0.37137 0.37322 0.37643 0.38434 0.38702 0.39014 0.39720 0.40196 0.41021 0.41701 0.41940 0.42249 0.43336 0.43840 0.44209 0.44802 0.45307 0.45873 0.46726 0.48048 0.48886 0.49007 0.49797 0.51020 0.51967 0.52673 0.53082 0.54057 0.55656 0.56853 0.57334 0.58233 0.59034 0.59505 0.60354 0.61249 0.61962 0.62632 0.64280 0.65106 0.66144 0.68164 0.71376 0.71907 0.73903 0.75474 0.75633 0.76585 0.77808 0.79826 0.80822 0.81182 0.81583 0.82948 0.83524 0.84028 0.85176 0.86198 0.86350 0.87247 0.88782 0.89783 0.90143 0.91216 0.91873 0.93794 0.94489 0.95221 0.96398 0.96656 0.97066 0.98153 1.00016 1.00853 1.01527 1.04301 1.05033 1.06088 1.06418 1.07130 1.08579 1.08896 1.10140 1.10884 1.11390 1.12363 1.13271 1.13852 1.15443 1.16882 1.16970 1.17740 1.19198 1.19765 1.20830 1.22281 1.25273 1.26599 1.33461 1.34244 1.38606 1.42341 1.45777 1.48003 1.68436 1.71755 1.74306 1.74928 1.75993 1.76093 22.26048 22.39150 22.45525 22.47020 22.50376 22.52485 22.52784 22.53165 22.55802 22.57785 22.59625 22.61785 22.62986 22.65759 22.67782 22.70577 22.71491 22.72324 22.77896 22.78910 22.79551 41.51243 41.53071 41.54138 41.54512 41.55413 41.57345</array>
                        <matrix cols="306"
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                           <scalar dataType="xsd:string" dictRef="x:label">23  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">24  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">25  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">26  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="306">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  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="306">1.13248 0.85920 0.95960 0.89296 1.03651 1.09485 1.25938 0.23367 0.29293 0.45509 1.13253 0.85913 0.97800 0.85971 1.06807 1.28364 1.02242 0.21285 0.42521 0.36916 1.13233 0.85941 0.94103 0.91318 1.05339 1.22218 1.15086 0.28560 0.36447 0.37000 1.13234 0.85941 0.94081 0.91837 1.28292 1.02329 1.11798 0.41553 0.26409 0.34280 1.13242 0.85924 0.95470 0.91033 1.03978 1.21473 1.15007 0.24802 0.37967 0.37293 1.13242 0.85924 0.95495 0.91029 1.03551 1.20885 1.15869 0.24459 0.40463 0.35047 1.17426 0.81404 0.72047 0.60272 0.87861 0.85310 0.91329 0.04619 0.03990 0.19271 1.17424 0.81412 0.72086 0.69203 0.90589 0.87549 0.90301 0.23911 0.15004 0.18888 1.17431 0.81383 0.73965 0.50132 0.87243 0.91084 0.82168 0.00141 -0.02130 0.21622 1.17439 0.81365 0.75246 0.49190 0.90397 0.91755 0.75850 -0.13212 -0.06010 0.18137 1.17442 0.81413 0.74635 0.63835 0.68545 0.92617 0.97292 0.04558 0.11935 0.22503 1.17437 0.81375 0.75156 0.42641 0.91935 0.89967 0.76436 -0.23935 -0.13915 0.19097 1.17432 0.81375 0.74324 0.51602 0.89774 0.91743 0.79739 -0.09354 -0.16819 0.23207 1.17461 0.81378 0.79808 0.25784 0.90624 0.79959 0.74630 0.07912 0.13621 0.17138 1.17430 0.81386 0.74434 0.48305 0.87817 0.84910 0.88541 -0.07934 0.09716 -0.18755 1.17433 0.81393 0.74502 0.59843 0.93726 0.91370 0.78511 0.17375 0.23445 0.25190 1.17435 0.81385 0.74884 0.59484 0.93032 0.93389 0.76150 0.17372 0.15775 0.23597 1.17443 0.81388 0.76576 0.35950 0.77348 0.94151 0.82076 -0.01166 -0.05084 0.20597 1.17439 0.81389 0.76001 0.36779 0.94675 0.76137 0.83866 -0.04568 -0.01915 0.21967 1.17432 0.81396 0.74881 0.56251 0.86464 0.84929 0.91788 0.14921 0.16259 0.24417 1.17437 0.81399 0.74851 0.56614 0.89616 0.82828 0.88801 0.17416 0.16532 0.13362 1.17437 0.81391 0.77037 0.32805 0.81783 0.90898 0.84009 0.04573 0.06729 0.04363 1.17431 0.81414 0.74546 0.54245 0.87125 0.86340 0.90309 0.07828 0.19001 0.16423 1.17439 0.81391 0.77226 0.33816 0.82228 0.80517 0.93215 0.01596 0.13109 0.03224 1.17462 0.81398 0.77723 0.62126 0.84405 0.90675 0.74160 0.07292 0.15879 0.09531 1.17437 0.81431 0.74714 0.69936 0.96239 0.86010 0.80401 0.19685 0.14798 0.12380 1.17438 0.81431 0.74670 0.69674 0.90321 0.94676 0.77548 0.16671 0.19569 0.10977 0.51185 0.21247 0.51352 0.24439 0.50801 0.26170 0.51611 0.25489 0.51461 0.26362 0.51163 0.22430 0.50925 0.20017 0.50972 0.20922 0.51520 0.22557 0.51108 0.23548 0.51369 0.24966 0.51473 0.24488 0.50890 0.23033 0.51374 0.25363 0.51259 0.26222 0.51377 0.25223 0.51244 0.26064 0.51064 0.24132</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 H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.216672 -0.210716 -0.292452 -0.297539 -0.261894 -0.259646 -0.235290 -0.663678 -0.030387 0.198446 -0.347739 0.438064 0.169777 0.116858 0.341496 -0.627881 -0.525040 0.207226 0.182292 -0.487383 -0.388563 0.189758 -0.346631 0.162391 -0.206505 -0.530314 -0.529755 0.275676 0.242087 0.230293 0.228996 0.221768 0.264075 0.290576 0.281055 0.259227 0.253437 0.236646 0.240385 0.260773 0.232631 0.225190 0.234002 0.226922 0.248038</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.19425269e+00 -9.17579357e-01 2.23138204e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.5772 -2.3323 0.5672</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.6239 -151.6654 -150.6391</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4326 -1.4215 3.8596</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6855 -2.3559 -1.3296 -15.4326 -1.4215 3.8596</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.8727 -17.7446 8.6352 -97.5736 -130.9746 24.6190 -20.3201 -6.1674 -16.0917 16.5023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8171.7193 -4913.8122 -717.0566 -194.8449 -92.3330 -261.8308 346.9921 142.8754 205.2409 -2188.6274 -1648.1561 -900.0647 159.8307 70.1497 30.2546</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">-1260.7365136</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.444E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.145E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7401007,-1.751544,-0.9885568,-11.4737708,-1.0568314,2.8695338</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1942527 -0.9175794 0.2231382</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="1.33761162"
                        y3="4.33338752"
                        z3="-0.68773395">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004868 0.000012321 -0.000021354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000049227 -0.000005458 0.000004244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030291 -0.000013224 0.000042256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017674 -0.000044439 -0.000032385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010683 0.000011243 -0.000060174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018156 -0.000031431 -0.000010365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038481 -0.000039865 0.000020176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013308 0.000000607 -0.000007213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000034014 0.000029504 0.000018356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017841 0.000005796 -0.000013982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014920 0.000036295 -0.000004260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000038124 -0.000008178 -0.000003618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023126 0.000016607 0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000083502 -0.000027672 -0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009465 0.000003107 0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035859 -0.000026999 -0.000012448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024711 -0.000036546 0.000003965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016610 0.000041975 -0.000004893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000057007 0.000047975 0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019700 -0.000017064 -0.000009600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004312 0.000006477 -0.000003165</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
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                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167687</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
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               </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">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                        y3="-2.84912"
                        z3="1.34318"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.55269"
                        y3="-2.19459"
                        z3="1.27493"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.3372"
                        y3="-1.44884"
                        z3="2.38448"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.84495"
                        y3="-4.43315"
                        z3="-1.18027"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.15398"
                        y3="-3.10047"
                        z3="-2.18571"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.72168"
                        y3="-2.85268"
                        z3="-1.31682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.22109999999975</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/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/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-12225.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=000167687-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000167687</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000148 0.000044 0.047585 0.017624</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">-7.166688e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2392.5718520099</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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="1.337612"
                                 y3="4.333388"
                                 z3="-0.687734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.898841"
                                 y3="2.632131"
                                 z3="-0.442678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.17436"
                                 y3="-0.993906"
                                 z3="0.311348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.979685"
                                 y3="-2.918664"
                                 z3="-0.068352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.626667"
                                 y3="-1.470652"
                                 z3="-1.186581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.591137"
                                 y3="-2.748261"
                                 z3="0.84122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.739948"
                                 y3="3.080033"
                                 z3="-0.735998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.919342"
                                 y3="2.756726"
                                 z3="0.195132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.442583"
                                 y3="2.163735"
                                 z3="-0.443778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.263871"
                                 y3="0.83559"
                                 z3="-0.101536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.135964"
                                 y3="4.493497"
                                 z3="-0.553332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.224632"
                                 y3="1.267018"
                                 z3="0.129881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.138852"
                                 y3="0.339206"
                                 z3="-0.003771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.696919"
                                 y3="2.95606"
                                 z3="-0.507331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.384337"
                                 y3="-0.111912"
                                 z3="0.175295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.541163"
                                 y3="0.784794"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.437095"
                                 y3="-1.048233"
                                 z3="-0.070416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.826148"
                                 y3="-0.599283"
                                 z3="0.214363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.758509"
                                 y3="-1.522389"
                                 z3="0.014322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.472323"
                                 y3="-0.238741"
                                 z3="-0.741825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.363796"
                                 y3="-0.897474"
                                 z3="1.362345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.481349"
                                 y3="-1.139397"
                                 z3="-0.415315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.40845"
                                 y3="-1.800542"
                                 z3="1.688172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.460544"
                                 y3="-1.899885"
                                 z3="0.774581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.456604"
                                 y3="-2.315949"
                                 z3="-0.293749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.489642"
                                 y3="-1.943884"
                                 z3="1.407215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.731631"
                                 y3="-3.342595"
                                 z3="-1.273883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.058532"
                                 y3="2.939351"
                                 z3="-1.790455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8137"
                                 y3="3.348853"
                                 z3="-0.070957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.640566"
                                 y3="3.03497"
                                 z3="1.234679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.450513"
                                 y3="5.221043"
                                 z3="-1.317239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.342946"
                                 y3="4.896823"
                                 z3="0.456251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.381479"
                                 y3="1.475518"
                                 z3="0.373672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.640248"
                                 y3="-1.782574"
                                 z3="-0.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.51763"
                                 y3="0.352941"
                                 z3="-1.657145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.527372"
                                 y3="-0.786269"
                                 z3="2.059594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.39095"
                                 y3="-2.390181"
                                 z3="2.607678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.292011"
                                 y3="-1.711193"
                                 z3="0.106991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.790577"
                                 y3="-3.206542"
                                 z3="-0.846844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.861318"
                                 y3="-2.849123"
                                 z3="1.343175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.552694"
                                 y3="-2.194586"
                                 z3="1.274925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.337197"
                                 y3="-1.448842"
                                 z3="2.384479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.844947"
                                 y3="-4.433154"
                                 z3="-1.180273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.153982"
                                 y3="-3.100469"
                                 z3="-2.185709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.72168"
                                 y3="-2.852676"
                                 z3="-1.316817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.322017 0.000000 8.472544 8.882189 0.000000 8.462561 8.093733 2.943716 0.000000 6.689814 4.513491 9.926289 7.823284 0.000000 7.941843 5.784538 9.935968 7.627169 2.396982 0.000000 2.426826 3.677967 6.112113 6.437899 7.050696 8.054632 0.000000 3.724656 4.861812 4.967483 5.779602 7.913917 8.550360 1.537043 0.000000 2.359658 2.500520 6.487755 6.138700 5.591698 6.556632 1.524262 2.517645 0.000000 3.705555 3.207336 5.752555 4.961470 5.052728 5.697193 2.539236 2.923216 1.383126 0.000000 1.488330 3.561877 7.499646 7.953747 7.658638 8.759756 1.547916 2.599425 2.403021 3.707327 0.000000 4.770818 5.333042 3.720968 4.257856 7.494545 7.942492 2.498211 1.522068 2.871798 2.536204 3.903778 0.000000 4.749123 4.664023 4.261668 3.742533 6.157584 6.563477 2.864858 2.548162 2.454272 1.491170 4.308821 1.434439 0.000000 1.434810 1.246486 7.967869 7.521683 5.351690 6.537153 2.450710 3.689245 1.484984 2.591272 2.392758 4.317113 3.891413 0.000000 4.528542 3.194587 6.619134 5.194411 3.770091 4.204445 3.941009 4.375360 2.539433 1.493265 4.904284 3.863699 2.569446 3.158502 0.000000 6.104488 6.734914 2.415682 3.758854 8.593580 8.886640 3.751945 2.553683 4.271532 3.821110 5.097748 1.406778 2.455908 5.719943 5.006943 0.000000 6.086208 5.699474 3.757106 2.424479 6.180087 6.329357 4.239292 3.844579 3.740231 2.538315 5.712873 2.453716 1.420696 5.103656 2.982876 2.808294 0.000000 7.197877 7.489941 1.408123 2.485147 8.612317 8.709865 4.895425 3.859932 5.127327 4.345907 6.335868 2.460705 2.854804 6.607993 5.233375 1.413442 2.447495 0.000000 7.180614 7.033811 2.490754 1.416099 7.482357 7.496921 5.081324 4.364369 4.903504 3.835136 6.587174 2.842388 2.467621 6.338727 4.379330 2.447204 1.406463 1.425480 0.000000 4.711142 2.917758 7.755721 6.112278 2.521232 3.645970 4.618764 5.397910 3.159204 2.537995 5.406734 5.008849 3.730862 3.295905 1.428604 6.179261 4.048409 6.380832 5.438852 0.000000 5.618312 4.251186 6.622792 4.999793 4.179938 3.756689 4.964811 5.049214 3.671745 2.521169 5.914530 4.368158 3.107877 4.296089 1.423593 5.304463 3.149686 5.323749 4.381904 2.467852 0.000000 5.883978 3.816345 8.687376 6.710524 1.419977 2.323565 5.977104 6.687293 4.488384 3.788297 6.695782 6.216614 4.868459 4.468269 2.408735 7.311229 4.931365 7.354436 6.266347 1.391375 2.775362 0.000000 6.664587 4.942630 7.748891 5.776467 3.646028 2.525791 6.293570 6.459694 4.911755 3.840764 7.149357 5.770931 4.474879 5.286944 2.487785 6.645667 4.294976 6.518079 5.438438 2.889323 1.418801 2.452118 0.000000 6.745287 4.726140 8.694651 6.574572 2.321689 1.415070 6.687717 7.138835 5.206294 4.297572 7.454767 6.539582 5.174341 5.322957 2.804751 7.517444 5.042440 7.423024 6.276712 2.456719 2.397216 1.412313 1.396932 0.000000 7.831667 5.572058 10.729927 8.460794 1.483399 1.491335 8.228576 8.965245 6.725361 6.077304 8.815484 8.486372 7.115755 6.478806 4.654153 9.532290 7.012850 9.453814 8.259100 3.663536 4.637434 2.302322 3.672179 2.301889 0.000000 9.508120 9.732865 1.484178 3.070404 10.454254 10.128646 7.238280 6.025937 7.449161 6.565418 8.599156 4.754131 5.112021 8.906267 7.219788 3.548694 4.405533 2.449094 3.094656 8.421328 6.933008 9.189532 7.904387 8.972625 11.083863 0.000000 9.217457 8.963895 3.179743 1.482716 8.565800 8.607866 7.105606 6.530246 6.959368 5.898785 8.651725 5.048775 4.678819 8.350438 6.221781 4.402081 3.460827 3.122430 2.433020 6.957445 6.236320 7.590672 6.989441 7.616101 9.297221 3.497897 0.000000 2.983427 4.191860 6.068618 6.401000 7.220407 8.437618 1.110480 2.171843 2.160663 3.004498 2.190200 2.800746 3.155859 3.039605 4.375156 3.866296 4.359205 4.919443 5.104338 4.864857 5.525310 6.256014 6.825496 7.100680 8.503253 7.328425 6.846543 0.000000 4.310814 5.769315 4.957664 6.269715 8.934837 9.635273 2.194309 1.105122 3.485237 3.973521 2.951807 2.172872 3.444939 4.548669 5.446196 2.683909 4.607538 4.085858 4.872301 6.423623 6.126754 7.738903 7.541993 8.223766 10.026841 6.112178 6.860401 2.490980 0.000000 3.775064 4.856132 5.438022 6.239943 8.089582 8.510857 2.167190 1.111663 2.813499 3.201503 2.754653 2.165033 3.008757 3.765585 4.491681 3.107286 4.291529 4.361835 4.848566 5.616014 4.950415 6.810421 6.323161 7.112370 9.018772 6.295565 7.165108 3.082100 1.783102 0.000000 2.093227 4.322672 7.974498 8.614596 8.400810 9.674037 2.237306 3.243082 3.302679 4.606569 1.100826 4.569023 5.102092 3.224525 5.833930 5.627850 6.467746 6.900501 7.250778 6.219591 6.921570 7.531813 8.155294 8.389261 9.630567 9.173421 9.170797 2.408265 3.262356 3.564748 0.000000 2.109606 4.055377 7.619990 8.264952 8.242614 9.107178 2.209026 2.670809 2.982763 4.144028 1.106694 4.101554 4.649404 2.975920 5.305645 5.213640 6.067803 6.511404 6.872884 5.977888 6.108015 7.198667 7.344556 7.795070 9.285546 8.613251 9.075492 3.064547 2.962901 2.399222 1.806089 0.000000 6.480895 7.416687 2.594340 4.633492 9.605259 9.928079 4.131172 2.781275 4.940996 4.713237 5.290740 2.180572 3.456631 6.317839 5.983638 1.095360 3.903323 2.153734 3.427916 7.152455 6.294184 8.323722 7.652687 8.547011 10.564495 3.740127 5.133318 4.227083 2.482944 3.268918 5.686882 5.293571 0.000000 6.444965 5.662619 4.632535 2.605007 5.364312 5.424195 4.891136 4.734132 4.098396 2.772324 6.305221 3.454172 2.190080 5.291570 2.654192 3.901405 1.093619 3.425941 2.146788 3.513675 2.701312 4.176143 3.595605 4.220838 6.120607 5.117027 3.620111 4.994412 5.574680 5.130267 7.091895 6.719922 4.996203 0.000000 4.263351 2.610548 8.053302 6.591520 2.827536 4.489846 4.347109 5.375484 3.009494 2.780701 5.040255 5.149568 4.012941 2.961734 2.204150 6.365002 4.485627 6.682274 5.843655 1.090849 3.465861 2.167480 3.980019 3.446390 4.197546 8.875929 7.270292 4.415453 6.317797 5.731188 5.711727 5.770286 7.278881 4.074771 0.000000 5.866446 4.854965 5.967347 4.623279 5.273543 4.674188 4.936570 4.692062 3.869959 2.714837 5.928181 3.938693 2.881054 4.686360 2.177092 4.723805 2.909415 4.732122 3.939800 3.454066 1.094590 3.869865 2.169138 3.390413 5.672343 6.161991 5.982138 5.587326 5.727237 4.470157 6.960392 5.968727 5.661699 2.746524 4.367273 0.000000 7.561458 5.897986 8.028489 6.023633 4.498929 2.844190 7.134839 7.133698 5.817703 4.719100 7.985130 6.388911 5.169983 6.226335 3.481417 7.131140 4.860755 6.898375 5.830565 3.981769 2.198653 3.448466 1.092461 2.178225 4.221614 7.983985 7.311608 7.723109 8.197559 6.897138 9.022728 8.074853 8.111733 4.188294 5.072424 2.519098 0.000000 7.855865 5.538971 11.490602 9.351635 2.122395 2.123105 8.550727 9.348603 7.038055 6.547370 8.958408 9.022387 7.709353 6.578413 5.162134 10.145949 7.759515 10.179637 9.052963 4.180744 5.150277 2.915403 4.194063 2.915216 1.106448 11.855466 10.248985 8.902715 10.418719 9.312546 9.774761 9.370726 11.142245 6.940240 4.649600 6.156233 4.683240 0.000000 8.758125 6.528062 11.245755 8.809451 2.117409 2.120905 9.065377 9.802506 7.589689 6.887583 9.721144 9.230943 7.829437 7.406144 5.480552 10.208038 7.582901 10.020247 8.755847 4.453053 5.459735 3.129192 4.454428 3.124968 1.100276 11.572313 9.532750 9.250551 10.844759 9.925276 10.497460 10.246106 11.264194 6.616543 4.902927 6.481237 4.915041 1.843178 0.000000 9.702566 9.667134 2.145808 2.353250 9.915730 9.466311 7.514223 6.434187 7.513542 6.475482 8.935311 5.036548 5.082958 8.951815 6.918416 4.019250 4.119071 2.721686 2.819198 8.058760 6.523906 8.695720 7.353099 8.395102 10.460560 1.103789 2.892871 7.601793 6.678878 6.708768 9.573953 9.011215 4.457881 4.625173 8.585104 5.814345 7.375974 11.279175 10.880570 0.000000 10.427052 10.750761 2.066378 3.885238 11.470013 11.166003 8.102681 6.866542 8.419192 7.585656 9.447084 5.659147 6.112679 9.887452 8.279081 4.359699 5.412340 3.332242 4.054233 9.452171 8.022528 10.229973 8.979318 10.030061 12.111924 1.100196 3.971491 8.120325 6.820644 7.174878 9.947235 9.461463 4.358451 6.111923 9.867001 7.261294 9.044515 12.906750 12.565122 1.814891 0.000000 9.350174 9.616625 2.128698 3.706025 10.584495 10.131237 7.168179 5.844808 7.379404 6.539944 8.425850 4.706078 5.150432 8.788886 7.200479 3.576684 4.625775 2.777485 3.503239 8.498631 6.800888 9.257503 7.784830 8.955192 11.154861 1.106052 4.421284 7.415746 5.951057 5.923824 9.059236 8.302293 3.675408 5.380112 9.015512 5.910814 7.788465 11.853027 11.719996 1.808746 1.806842 0.000000 10.195772 9.794946 3.977524 2.068508 8.974670 8.837014 8.141645 7.569285 7.902170 6.767992 9.686832 6.069093 5.610929 9.260973 6.917811 5.417599 4.299677 4.079697 3.328657 7.595606 6.789473 8.068991 7.366383 7.975532 9.580571 3.949251 1.100419 7.905078 7.928032 8.152556 10.234474 10.099044 6.133108 4.268681 7.975995 6.550854 7.576854 10.574689 9.719006 3.148008 4.286150 4.882662 0.000000 8.813658 8.516897 3.841201 2.132284 8.012057 8.323053 6.791747 6.442008 6.609194 5.614094 8.333151 5.029969 4.544553 7.939127 5.924707 4.599243 3.410841 3.531017 2.736215 6.475307 6.152414 7.141969 6.901986 7.345521 8.850829 4.438705 1.106223 6.405198 6.795714 7.185617 8.792642 8.879108 5.384871 3.453634 6.661276 6.077046 7.363921 9.819030 9.044830 3.928256 4.934355 5.327374 1.806760 0.000000 9.420737 9.429717 2.512144 2.144194 9.450849 9.560156 7.168583 6.450153 7.252323 6.319488 8.693558 5.029917 4.974822 8.694544 6.857232 4.130831 3.949434 2.867799 2.719492 7.675738 6.930638 8.428387 7.808694 8.498856 10.243642 2.972544 1.105469 6.869539 6.606929 7.118130 9.133882 9.075892 4.659051 4.360115 7.924608 6.574400 8.136650 11.163852 10.528706 2.663657 3.240806 4.006146 1.812516 1.809434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.602623"
                                 y3="4.3250"
                                 z3="-0.161352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.071322"
                                 y3="2.530001"
                                 z3="-0.048824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.186946"
                                 y3="-0.73875"
                                 z3="0.048863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.072846"
                                 y3="-2.722279"
                                 z3="-0.46266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.630332"
                                 y3="-1.554473"
                                 z3="-1.170505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.457657"
                                 y3="-3.034896"
                                 z3="0.706742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.528509"
                                 y3="3.191285"
                                 z3="-0.411254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7563"
                                 y3="2.832363"
                                 z3="0.440922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.597486"
                                 y3="2.190211"
                                 z3="-0.180259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.343383"
                                 y3="0.844278"
                                 z3="0.011922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.134223"
                                 y3="4.545024"
                                 z3="-0.058802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.128938"
                                 y3="1.375314"
                                 z3="0.206749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.083921"
                                 y3="0.412554"
                                 z3="0.010153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.889361"
                                 y3="2.919812"
                                 z3="-0.117681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.406536"
                                 y3="-0.183002"
                                 z3="0.22226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.470194"
                                 y3="0.951441"
                                 z3="0.226455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.444641"
                                 y3="-0.943141"
                                 z3="-0.214235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.81889"
                                 y3="-0.405391"
                                 z3="0.038742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.789242"
                                 y3="-1.355565"
                                 z3="-0.223916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.521289"
                                 y3="-0.26794"
                                 z3="-0.667132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.303932"
                                 y3="-1.087044"
                                 z3="1.317157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.473537"
                                 y3="-1.248239"
                                 z3="-0.406056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.291654"
                                 y3="-2.071484"
                                 z3="1.57846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.371747"
                                 y3="-2.127665"
                                 z3="0.694342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.384972"
                                 y3="-2.530255"
                                 z3="-0.346588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.588062"
                                 y3="-1.781451"
                                 z3="1.025933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.797753"
                                 y3="-2.978088"
                                 z3="-1.730539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.813193"
                                 y3="3.178781"
                                 z3="-1.484551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.610957"
                                 y3="3.494044"
                                 z3="0.210629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.504287"
                                 y3="2.985085"
                                 z3="1.512817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.116425"
                                 y3="5.364009"
                                 z3="-0.750363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.091585"
                                 y3="4.849897"
                                 z3="0.980829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.281214"
                                 y3="1.666733"
                                 z3="0.400858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.678358"
                                 y3="-1.697554"
                                 z3="-0.413418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.629156"
                                 y3="0.413694"
                                 z3="-1.511935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.447873"
                                 y3="-1.007316"
                                 z3="1.994604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.211482"
                                 y3="-2.752947"
                                 z3="2.428549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.23223"
                                 y3="-2.014427"
                                 z3="0.143619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.697217"
                                 y3="-3.373567"
                                 z3="-0.980573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.001233"
                                 y3="-2.705786"
                                 z3="0.885983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.655994"
                                 y3="-1.962293"
                                 z3="0.832929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.449545"
                                 y3="-1.400422"
                                 z3="2.055001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.965933"
                                 y3="-4.065236"
                                 z3="-1.757878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.175169"
                                 y3="-2.67113"
                                 z3="-2.591873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.761211"
                                 y3="-2.436517"
                                 z3="-1.753136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.22109999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,21,23,8,20,16,17,11,25,15,12,7,13,24,18,19,22,10,9,14,2,3,4,1,6,5/CRV:3.3,4.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:45OO1OOOOCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s7;s8;s10s12;s1s2s9;s10;s12;s13;s3s16;s4s17s18;s15;s15;s5s20;s21;s6s22s23;s5s6;s3;s4;s7;s8;s8;s11;s11;s16;s17;s20;s21;s23;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2370063 0.1314696 0.0904297</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= 19701 NPrTT= 102096 LenC2= 16325 LenP2D= 50618.</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= 306 RedAO= T EigKep= 2.63D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 291 292 292 292 292 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">-1260.39689060586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.49862760092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101736995062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.54338605057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044758449649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.04254712552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.500838925047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.69108170098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.648534575455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.72547444171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034392740735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73559981324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010125371531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73623099589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000631182652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73628155897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050563079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73629630945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014750473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73651188718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215577735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652347127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011584094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652031665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003154630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652382143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003504783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652394063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652394209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652394244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652394254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.73652394256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1260.73652394</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.254881601664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.729591968368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.821401990751e+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=      303724 IEndB=      303724 NGot=   939524096 MDV=   939330955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330955 LenY=   939236878</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= 939523336 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= 710000000 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= 2.02D-14 1.00D-09 XBig12= 8.87D+02 1.84D+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= 2.02D-14 1.00D-09 XBig12= 3.08D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.32D+00 8.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.00D-03 3.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.23D-07 4.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.69D-11 4.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 7.50D-15 3.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 665 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 272.36 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">356.828 -4.281 305.326 -14.347 -6.765 154.932</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">651.061 -0.002 616.828 -44.449 -45.132 295.168</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">PT8101.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 14:00:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.81289 -18.80901 -18.79534 -18.79182 -18.78992 -18.74691 -10.01706 -10.01689 -9.97585 -9.97257 -9.97054 -9.96875 -9.95940 -9.95009 -9.94903 -9.94306 -9.93237 -9.93090 -9.93036 -9.92691 -9.92501 -9.92038 -9.91808 -9.91777 -9.91751 -9.91465 -9.91375 -1.02921 -0.98995 -0.97566 -0.95511 -0.94524 -0.92584 -0.81333 -0.79094 -0.76558 -0.73388 -0.70091 -0.69484 -0.69161 -0.67962 -0.65141 -0.63871 -0.62948 -0.61628 -0.59333 -0.57145 -0.56794 -0.55191 -0.54642 -0.51972 -0.49235 -0.47992 -0.47150 -0.46887 -0.46291 -0.46149 -0.45184 -0.44662 -0.43774 -0.42292 -0.41898 -0.41053 -0.40646 -0.40494 -0.40091 -0.39891 -0.39243 -0.38687 -0.38140 -0.37262 -0.36393 -0.36308 -0.35669 -0.35331 -0.35038 -0.34590 -0.33667 -0.33094 -0.32518 -0.31543 -0.31224 -0.30687 -0.30442 -0.30172 -0.29236 -0.28522 -0.26921 -0.24717 -0.24115 -0.23626 -0.22815 -0.21967 -0.20877 -0.20068 -0.18430</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.10209 -0.05168 -0.04396 -0.03393 -0.01897 0.01955 0.02737 0.03453 0.04364 0.04727 0.05325 0.07055 0.07592 0.07960 0.09693 0.09862 0.10372 0.10824 0.10886 0.11139 0.12198 0.12448 0.12957 0.13593 0.13946 0.14145 0.14583 0.15313 0.15554 0.15894 0.16508 0.16870 0.17013 0.17465 0.17867 0.18084 0.18580 0.19292 0.19849 0.20203 0.20893 0.21054 0.21547 0.22587 0.23020 0.23493 0.23815 0.24429 0.24618 0.24659 0.24835 0.25009 0.25862 0.26324 0.27313 0.27919 0.28223 0.28424 0.28793 0.29718 0.29931 0.30834 0.31025 0.32020 0.32373 0.33118 0.33468 0.34215 0.34610 0.34867 0.35228 0.36093 0.36312 0.37139 0.37322 0.37643 0.38431 0.38702 0.39014 0.39720 0.40199 0.41019 0.41704 0.41941 0.42250 0.43336 0.43841 0.44211 0.44801 0.45305 0.45873 0.46723 0.48050 0.48889 0.49007 0.49796 0.51019 0.51964 0.52672 0.53077 0.54055 0.55655 0.56854 0.57334 0.58231 0.59035 0.59504 0.60354 0.61249 0.61961 0.62632 0.64279 0.65105 0.66141 0.68164 0.71374 0.71907 0.73903 0.75475 0.75632 0.76584 0.77810 0.79826 0.80821 0.81182 0.81583 0.82947 0.83523 0.84030 0.85177 0.86198 0.86350 0.87248 0.88780 0.89784 0.90144 0.91215 0.91872 0.93793 0.94488 0.95221 0.96397 0.96658 0.97066 0.98153 1.00017 1.00859 1.01528 1.04302 1.05037 1.06088 1.06415 1.07132 1.08581 1.08898 1.10143 1.10885 1.11391 1.12364 1.13273 1.13854 1.15444 1.16887 1.16972 1.17743 1.19199 1.19766 1.20830 1.22282 1.25273 1.26603 1.33462 1.34249 1.38603 1.42339 1.45775 1.48005 1.68434 1.71756 1.74305 1.74926 1.75991 1.76093 22.26048 22.39150 22.45524 22.47020 22.50376 22.52486 22.52783 22.53165 22.55801 22.57785 22.59625 22.61786 22.62987 22.65759 22.67782 22.70577 22.71491 22.72325 22.77896 22.78911 22.79552 41.51243 41.53071 41.54138 41.54512 41.55414 41.57345</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 H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.216678 -0.210675 -0.292517 -0.297587 -0.261887 -0.259652 -0.235334 -0.663615 -0.030397 0.198487 -0.347661 0.437877 0.169855 0.116876 0.341499 -0.627955 -0.525232 0.207612 0.182358 -0.487268 -0.388739 0.189651 -0.346616 0.162411 -0.206489 -0.530346 -0.529686 0.275653 0.242082 0.230234 0.228986 0.221757 0.264006 0.290598 0.281078 0.259306 0.253464 0.236635 0.240390 0.260766 0.232653 0.225182 0.233978 0.226912 0.248030</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.216678 -0.210675 -0.292517 -0.297587 -0.261887 -0.259652 0.040319 -0.191299 -0.030397 0.198487 0.103083 0.437877 0.169855 0.116876 0.341499 -0.363949 -0.234634 0.207612 0.182358 -0.206190 -0.129433 0.189651 -0.093153 0.162411 0.270536 0.188254 0.179234</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.24197677e+00 -8.22833795e-01 5.19364893e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.56828454e+02 -4.28105980e+00 3.05325838e+02 -1.43471178e+01 -6.76458340e+00 1.54931941e+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">-6.1336 -2.9496 -0.0004 0.0002 0.0005 5.2083 31.1348 35.0607 42.4551</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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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
