<?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">000176206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-5.7271"
                        y3="0.0739"
                        z3="0.1297"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-7.2927"
                        y3="-1.6673"
                        z3="-1.3758"/>
                  <atom elementType="C" id="a3" x3="2.5806" y3="1.2273" z3="0.0749"/>
                  <atom elementType="C" id="a4" x3="4.0576" y3="1.4319" z3="0.0648"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1830"
                        y3="0.8441"
                        z3="0.0938"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6158"
                        y3="0.6452"
                        z3="0.1032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.8558"
                        y3="0.1472"
                        z3="-0.0318"/>
                  <atom elementType="C" id="a8" x3="1.9089" y3="1.0529" z3="1.2850"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8708"
                        y3="1.2098"
                        z3="-1.1257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5271"
                        y3="0.8614"
                        z3="1.2944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4890"
                        y3="1.0180"
                        z3="-1.1162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2077"
                        y3="-0.1158"
                        z3="1.1113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4056"
                        y3="1.2147"
                        z3="-0.8956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.1914"
                        y3="-0.3454"
                        z3="-1.2798"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.2293"
                        y3="-0.5021"
                        z3="1.1308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3791"
                        y3="0.2613"
                        z3="0.1211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5894"
                        y3="-0.3078"
                        z3="1.1203"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7874"
                        y3="1.0226"
                        z3="-0.8868"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.9264"
                        y3="-1.5278"
                        z3="-1.3682"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.9640"
                        y3="-1.6845"
                        z3="1.0424"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.3129"
                        y3="-2.1975"
                        z3="-0.2072"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.2098"
                        y3="-1.1442"
                        z3="0.6942"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.5164"
                        y3="-1.5180"
                        z3="0.0210"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3652"
                        y3="1.9861"
                        z3="0.9627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3376"
                        y3="2.0985"
                        z3="-0.7631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4489"
                        y3="1.0714"
                        z3="2.2280"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3825"
                        y3="1.3382"
                        z3="-2.0758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0436"
                        y3="0.7610"
                        z3="2.2622"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0165"
                        y3="0.9812"
                        z3="-2.0772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.6310"
                        y3="-0.5989"
                        z3="1.8952"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9935"
                        y3="1.8401"
                        z3="-1.6827"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8960"
                        y3="0.1689"
                        z3="-2.1895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.9634"
                        y3="-0.1107"
                        z3="2.1083"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0124"
                        y3="-0.8893"
                        z3="1.9341"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3989"
                        y3="1.4734"
                        z3="-1.6637"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.1977"
                        y3="-1.9270"
                        z3="-2.3411"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2648"
                        y3="-2.2059"
                        z3="1.9465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.8851"
                        y3="-3.1180"
                        z3="-0.2760"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5027"
                        y3="-1.9652"
                        z3="0.5181"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.3682"
                        y3="-1.0115"
                        z3="1.7698"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.2684"
                        y3="-0.7345"
                        z3="0.1563"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.9085"
                        y3="-2.4594"
                        z3="0.4157"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.9343"
                        y3="-0.8256"
                        z3="-1.7058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 21 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/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-7263.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=000176206.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000176206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">16 22 23 43 4 8 9 7 24 25 6 10 11 12 13 14 15 10 26 11 27 28 29 17 30 18 31 19 32 20 33 17 18 34 35 21 36 21 37 38 23 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.361 1.4267 1.4225 0.9725 1.4911 1.395 1.3948 1.5156 1.0991 1.0992 1.4466 1.395 1.395 1.3949 1.3949 1.383 1.383 1.395 1.0868 1.3951 1.0867 1.0865 1.0865 1.395 1.0865 1.3951 1.0865 1.395 1.086 1.3949 1.086 1.395 1.3948 1.086 1.0866 1.3949 1.086 1.3951 1.0862 1.086 1.5166 1.0977 1.0953 1.0944 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">16 23 4 4 8 3 3 3 7 7 24 6 6 10 5 5 12 4 4 14 3 3 10 3 3 11 5 5 8 5 5 9 6 6 17 6 6 18 7 7 19 7 7 20 1 1 17 12 12 16 13 13 16 14 14 21 15 15 21 19 19 20 1 1 1 23 23 39 2 2 2 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 43 8 9 9 7 24 25 24 25 25 10 11 11 12 13 13 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 17 30 30 18 31 31 19 32 32 20 33 33 17 18 18 16 34 34 16 35 35 21 36 36 21 37 37 20 38 38 23 39 40 39 40 40 22 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">117.0759 107.4767 119.9987 119.9963 120.005 113.9412 109.9299 109.9157 109.3965 109.3846 103.7828 120.0202 119.995 119.9848 120.0002 120.002 119.9978 119.159 119.1188 121.7223 119.9969 120.7506 119.2509 119.9932 120.7591 119.2467 120.0073 122.6126 117.3529 120.0128 122.6074 117.3532 120.0024 122.6004 117.379 120.0047 122.6141 117.3548 119.1379 121.4137 119.4483 119.1396 121.4204 119.44 120.0004 119.9921 120.0075 119.996 117.6668 122.3248 119.9915 119.7193 120.288 120.0109 119.9952 119.9939 120.0121 120.0024 119.9855 119.9772 120.0119 120.0109 109.0436 110.9249 109.515 107.4215 109.9486 109.9566 109.0419 107.7345 108.6912 111.1406 111.1544 108.9853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">22 22 16 16 16 43 43 43 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 24 24 25 25 10 10 11 11 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 3 3 26 26 3 3 27 27 6 6 30 30 6 6 31 31 7 7 32 32 7 7 33 33 1 1 18 18 1 1 17 17 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">16 16 22 22 22 23 23 23 4 4 4 4 4 4 8 8 8 8 9 9 9 9 7 7 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">17 18 23 39 40 22 41 42 7 24 25 7 24 25 10 26 10 26 11 27 11 27 14 15 14 15 14 15 12 13 12 13 8 28 8 28 9 29 9 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 5 28 5 28 5 29 5 29 16 34 16 34 16 35 16 35 21 36 21 36 21 37 21 37 12 34 12 34 13 35 13 35 20 38 20 38 19 38 19 38 2 41 42 2 41 42 2 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-30.0009 150.0082 -150.9679 -32.8635 88.6831 -57.9724 62.7548 -179.2909 90.0017 -33.1942 -146.8289 -89.9736 146.8305 33.1957 -179.9957 0.4599 -0.0204 -179.5648 179.982 0.3609 0.0066 -179.6145 89.9911 -89.9942 -146.5233 33.4914 -33.4668 146.5479 -29.9997 149.9821 149.9682 -30.0499 179.9839 -1.966 0.016 178.066 -179.9977 -1.9252 -0.0298 178.0428 -179.9907 -1.5823 0.0274 178.4358 179.9821 -1.9377 -0.0361 178.0441 179.9851 0.0528 -0.03 -179.9623 -179.9971 -0.0366 0.018 179.9786 0.0091 -178.1417 179.5603 1.4096 0.0184 -178.1535 179.6453 1.4733 -0.0007 -178.7516 -178.4908 2.7584 0.0181 179.6281 -178.1613 1.4487 0.0164 -179.9863 179.9501 -0.0526 0.0075 179.9926 -179.9538 0.0313 179.9918 -1.3175 -0.0173 178.6734 179.9995 0.3918 0.0086 -179.5991 0.0084 -179.9999 -179.9889 0.0028 -0.0205 179.9878 179.9944 0.0028 59.1215 -59.4956 178.9281 -61.1635 -179.7805 58.6431 179.2034 60.5864 -60.99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 81546 LenC2= 12329 LenP2D= 38668.</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= 270 RedAO= T EigKep= 4.93D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 27 out of a maximum of 234</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="123">0.00102 0.00156 0.00466 0.00553 0.01373 0.01466 0.01597 0.01643 0.01846 0.01921 0.01976 0.02041 0.02128 0.02147 0.02154 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02159 0.02161 0.02161 0.02175 0.02181 0.02187 0.02204 0.02220 0.02238 0.02255 0.02298 0.02325 0.02560 0.04697 0.05105 0.05535 0.05970 0.06021 0.06304 0.10335 0.10861 0.11500 0.12888 0.13207 0.13836 0.15093 0.15556 0.15924 0.15980 0.15994 0.15996 0.16001 0.16003 0.16010 0.16017 0.16025 0.16052 0.16072 0.16381 0.20362 0.21491 0.21988 0.21996 0.22031 0.22140 0.22231 0.22702 0.22924 0.23044 0.23126 0.23444 0.23968 0.24564 0.24972 0.25642 0.26821 0.27583 0.30647 0.31075 0.33316 0.33844 0.33890 0.33906 0.34178 0.34412 0.34620 0.35139 0.35165 0.35200 0.35222 0.35227 0.35238 0.35252 0.35266 0.35275 0.35284 0.35293 0.35308 0.35480 0.36310 0.40053 0.42109 0.42226 0.42317 0.42490 0.42759 0.42923 0.43161 0.44785 0.46054 0.46357 0.46458 0.46477 0.46480 0.46556 0.47071 0.47286 0.47901 0.48518 0.51538 0.52806 0.54991</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.48596180D-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">0.00134109 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">2.65720 2.79079 2.76622 1.87448 2.88608 2.67735 2.68175 2.88951 2.09490 2.09506 2.81565 2.68584 2.69023 2.68245 2.69324 2.67838 2.68233 2.66632 2.07374 2.66118 2.07208 2.07134 2.07115 2.66746 2.07066 2.65491 2.07012 2.67272 2.07396 2.66789 2.07242 2.67595 2.67663 2.06727 2.06811 2.67050 2.07127 2.67447 2.07134 2.07082 2.88667 2.09417 2.09655 2.09757 2.08443 2.06242 1.87455 2.11193 2.11477 2.05616 2.01127 1.89268 1.90682 1.90485 1.89306 1.84833 2.11770 2.11559 2.04989 2.11873 2.11548 2.04898 2.10572 2.10888 2.06820 2.11572 2.08362 2.08380 2.11347 2.08206 2.08745 2.11431 2.08677 2.08170 2.11680 2.08587 2.07999 2.12760 2.08501 2.07009 2.12122 2.08749 2.07402 2.11024 2.08395 2.08900 2.10824 2.08162 2.09328 2.17234 2.01889 2.09195 2.08372 2.08295 2.11644 2.09290 2.11593 2.07427 2.09613 2.09206 2.09500 2.09846 2.09119 2.09353 2.08508 2.09889 2.09920 1.83783 1.91375 1.92277 1.92789 1.94400 1.91625 1.94736 1.94154 1.84389 1.90956 1.91850 1.90164 -0.00379 -3.14049 -3.10714 -1.03284 1.07800 -0.95027 1.18755 -3.03463 2.29704 0.15665 -1.85024 -0.87244 -3.01283 1.26346 3.10920 -0.02135 -0.00541 -3.13596 -3.11201 0.05115 0.00255 -3.11747 2.32062 -0.85161 -1.82869 1.28226 0.17736 -2.99487 -0.55705 2.58490 2.58004 -0.56120 3.13606 -0.03648 -0.00119 3.10945 -3.13892 -0.03245 -0.00166 3.10481 3.14132 -0.03415 -0.00062 3.10710 3.14072 -0.03359 -0.00053 3.10834 3.10623 -0.03545 -0.00543 3.13608 -3.10542 0.04530 0.00618 -3.12629 0.00483 -3.10590 3.13538 0.02465 0.00096 -3.10563 3.12092 0.01433 0.00172 3.13034 -3.10627 0.02234 0.00054 3.12799 -3.10858 0.01887 0.00093 3.14057 -3.14057 -0.00093 -0.00245 3.14045 3.12996 -0.01033 -3.13819 0.01664 -0.00168 -3.13004 3.13752 0.00974 0.00058 -3.12720 0.00291 3.14106 -3.13673 0.00143 -0.00216 -3.14031 3.13813 -0.00002 1.12361 -1.03244 -3.11997 -0.94120 -3.09726 1.09840 -3.07559 1.05155 -1.03599</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="224">0.00011 -0.00009 0.00004 -0.00001 0.00001 -0.00010 0.00008 0.00009 -0.00002 -0.00001 0.00001 -0.00006 0.00006 0.00002 -0.00002 -0.00006 0.00004 0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00004 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00005 0.00022 -0.00025 0.00004 -0.00010 0.00011 -0.00002 -0.00006 0.00002 0.00006 0.00004 -0.00005 0.00002 -0.00003 0.00000 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00006 0.00007 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 0.00006 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00005 0.00005 0.00005 0.00004 -0.00004 -0.00001 -0.00007 0.00004 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00035 -0.00027 0.00034 0.00034 0.00031 0.00007 0.00006 0.00004 -0.00167 -0.00161 -0.00173 -0.00165 -0.00159 -0.00171 0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00006 0.00002 -0.00004 0.00132 0.00124 0.00135 0.00127 0.00139 0.00132 -0.00024 -0.00025 -0.00019 -0.00021 0.00005 -0.00002 0.00001 -0.00006 -0.00004 0.00002 0.00000 0.00006 -0.00004 0.00003 -0.00003 0.00004 0.00005 -0.00005 0.00003 -0.00007 -0.00001 0.00000 0.00006 0.00007 0.00002 0.00003 -0.00006 -0.00004 -0.00001 0.00006 -0.00007 0.00000 -0.00001 -0.00007 0.00005 -0.00001 0.00001 0.00009 -0.00005 0.00003 -0.00003 -0.00004 0.00007 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00009 -0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00005 0.00005 0.00005 0.00006 0.00013 0.00017 0.00019 0.00007 0.00011 0.00013 0.00020 0.00025 0.00026</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">0.000044 0.000008 0.004559 0.001341</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">-3.725811e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">16 22 23 43 4 8 9 7 24 25 6 10 11 12 13 14 15 10 26 11 27 28 29 17 30 18 31 19 32 20 33 17 18 34 35 21 36 21 37 38 23 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4061 1.4768 1.4638 0.9919 1.5272 1.4168 1.4191 1.5291 1.1086 1.1087 1.49 1.4213 1.4236 1.4195 1.4252 1.4173 1.4194 1.411 1.0974 1.4082 1.0965 1.0961 1.096 1.4116 1.0957 1.4049 1.0955 1.4143 1.0975 1.4118 1.0967 1.4161 1.4164 1.094 1.0944 1.4132 1.0961 1.4153 1.0961 1.0958 1.5276 1.1082 1.1094 1.11 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">16 23 4 4 8 3 3 3 7 7 24 6 6 10 5 5 12 4 4 14 3 3 10 3 3 11 5 5 8 5 5 9 6 6 17 6 6 18 7 7 19 7 7 20 1 1 17 12 12 16 13 13 16 14 14 21 15 15 21 19 19 20 1 1 1 23 23 39 2 2 2 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 43 8 9 9 7 24 25 24 25 25 10 11 11 12 13 13 14 15 15 10 26 26 11 27 27 8 28 28 9 29 29 17 30 30 18 31 31 19 32 32 20 33 33 17 18 18 16 34 34 16 35 35 21 36 36 21 37 37 20 38 38 23 39 40 39 40 40 22 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">118.1681 107.4039 121.0047 121.1674 117.8094 115.2374 108.4425 109.2528 109.1397 108.4642 105.9017 121.335 121.2143 117.4502 121.3946 121.2078 117.3976 120.6486 120.8297 118.4991 121.2217 119.3827 119.3927 121.0932 119.2934 119.602 121.1409 119.5632 119.2725 121.2839 119.5116 119.1744 121.9027 119.4622 118.6074 121.537 119.6044 118.8327 120.9076 119.4013 119.6911 120.7935 119.2681 119.9363 124.4656 115.6741 119.8597 119.3886 119.3441 121.263 119.9144 121.2337 118.8471 120.0991 119.866 120.0348 120.233 119.8163 119.9506 119.4666 120.2578 120.2754 105.3002 109.6499 110.1665 110.46 111.3832 109.7928 111.5757 111.2419 105.6472 109.4099 109.9222 108.9561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">22 22 16 16 16 43 43 43 8 8 8 9 9 9 4 4 9 9 4 4 8 8 3 3 24 24 25 25 10 10 11 11 6 6 11 11 6 6 10 10 5 5 13 13 5 5 12 12 4 4 15 15 4 4 14 14 3 3 26 26 3 3 27 27 6 6 30 30 6 6 31 31 7 7 32 32 7 7 33 33 1 1 18 18 1 1 17 17 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">16 16 22 22 22 23 23 23 4 4 4 4 4 4 8 8 8 8 9 9 9 9 7 7 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">17 18 23 39 40 22 41 42 7 24 25 7 24 25 10 26 10 26 11 27 11 27 14 15 14 15 14 15 12 13 12 13 8 28 8 28 9 29 9 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 5 28 5 28 5 29 5 29 16 34 16 34 16 35 16 35 21 36 21 36 21 37 21 37 12 34 12 34 13 35 13 35 20 38 20 38 19 38 19 38 2 41 42 2 41 42 2 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-0.2174 -179.937 -178.0257 -59.1776 61.765 -54.4467 68.0415 -173.8714 131.6106 8.9756 -106.011 -49.9874 -172.6223 72.391 178.1441 -1.223 -0.31 -179.6772 -178.3052 2.9306 0.1464 -178.6178 132.9618 -48.7936 -104.7763 73.4682 10.1621 -171.5934 -31.9168 148.1037 147.8252 -32.1543 179.6831 -2.0904 -0.0683 178.1582 -179.8467 -1.8591 -0.095 177.8925 179.9845 -1.9567 -0.0353 178.0236 179.9501 -1.9247 -0.0301 178.095 177.9738 -2.0311 -0.311 179.6841 -177.9275 2.5954 0.354 -179.1231 0.2767 -177.9549 179.6438 1.4122 0.0549 -177.9393 178.8153 0.8211 0.0986 179.3551 -177.9762 1.2802 0.031 179.2206 -178.1083 1.0814 0.0536 179.9415 -179.9415 -0.0536 -0.1401 179.9345 179.3335 -0.5919 -179.8051 0.9531 -0.0965 -179.3382 179.7668 0.5579 0.0333 -179.1756 0.1666 179.9695 -179.7212 0.0817 -0.1238 -179.9266 179.8015 -0.0013 64.3784 -59.1544 -178.7613 -53.9268 -177.4596 62.9335 -176.2181 60.2491</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.7271"
                                 y3="0.0739"
                                 z3="0.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.2927"
                                 y3="-1.6673"
                                 z3="-1.3758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.5806" y3="1.2273" z3="0.0749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="4.0576" y3="1.4319" z3="0.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1830"
                                 y3="0.8441"
                                 z3="0.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6158"
                                 y3="0.6452"
                                 z3="0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.8558"
                                 y3="0.1472"
                                 z3="-0.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9089" y3="1.0529" z3="1.2850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8708"
                                 y3="1.2098"
                                 z3="-1.1257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5271"
                                 y3="0.8614"
                                 z3="1.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4890"
                                 y3="1.0180"
                                 z3="-1.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2077"
                                 y3="-0.1158"
                                 z3="1.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4056"
                                 y3="1.2147"
                                 z3="-0.8956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.1914"
                                 y3="-0.3454"
                                 z3="-1.2798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.2293"
                                 y3="-0.5021"
                                 z3="1.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.3791"
                                 y3="0.2613"
                                 z3="0.1211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5894"
                                 y3="-0.3078"
                                 z3="1.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7874"
                                 y3="1.0226"
                                 z3="-0.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.9264"
                                 y3="-1.5278"
                                 z3="-1.3682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.9640"
                                 y3="-1.6845"
                                 z3="1.0424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.3129"
                                 y3="-2.1975"
                                 z3="-0.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.2098"
                                 y3="-1.1442"
                                 z3="0.6942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.5164"
                                 y3="-1.5180"
                                 z3="0.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3652"
                                 y3="1.9861"
                                 z3="0.9627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3376"
                                 y3="2.0985"
                                 z3="-0.7631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4489"
                                 y3="1.0714"
                                 z3="2.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3825"
                                 y3="1.3382"
                                 z3="-2.0758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.0436"
                                 y3="0.7610"
                                 z3="2.2622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.0165"
                                 y3="0.9812"
                                 z3="-2.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.6310"
                                 y3="-0.5989"
                                 z3="1.8952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.9935"
                                 y3="1.8401"
                                 z3="-1.6827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.8960"
                                 y3="0.1689"
                                 z3="-2.1895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.9634"
                                 y3="-0.1107"
                                 z3="2.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0124"
                                 y3="-0.8893"
                                 z3="1.9341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3989"
                                 y3="1.4734"
                                 z3="-1.6637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.1977"
                                 y3="-1.9270"
                                 z3="-2.3411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2648"
                                 y3="-2.2059"
                                 z3="1.9465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.8851"
                                 y3="-3.1180"
                                 z3="-0.2760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.5027"
                                 y3="-1.9652"
                                 z3="0.5181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.3682"
                                 y3="-1.0115"
                                 z3="1.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.2684"
                                 y3="-0.7345"
                                 z3="0.1563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.9085"
                                 y3="-2.4594"
                                 z3="0.4157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.9343"
                                 y3="-0.8256"
                                 z3="-1.7058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.783776 0.000000 8.387563 10.390635 0.000000 9.878701 11.853678 1.491138 0.000000 5.597459 7.682102 2.790105 4.281243 0.000000 4.150888 6.305735 4.236675 5.727813 1.446570 0.000000 10.584386 12.356569 2.520820 1.515556 5.088315 6.492136 0.000000 7.784706 9.957348 1.394969 2.499888 2.416320 3.739837 3.352383 0.000000 7.784239 9.607809 1.394834 2.499743 2.416405 3.739699 3.352008 2.416101 0.000000 6.410281 8.641387 2.416180 3.781774 1.394984 2.461244 4.583288 1.395038 2.789946 0.000000 6.409640 8.236084 2.416054 3.781664 1.394964 2.460914 4.582920 2.789820 1.395080 2.415982 0.000000 3.658647 5.869416 5.079947 6.537929 2.460919 1.394895 7.160229 4.282806 4.836894 2.909910 3.676880 0.000000 3.658555 5.693879 5.079785 6.537775 2.460936 1.394889 7.390104 4.836952 4.282589 3.677180 2.909650 2.415997 0.000000 11.017084 12.554258 3.335397 2.500449 5.673259 7.016548 1.383035 4.394115 3.669983 5.462469 4.898795 7.779252 7.765045 0.000000 11.017108 12.823464 3.334870 2.499919 5.672796 7.016242 1.383015 3.669722 4.393395 4.898631 5.461699 7.447052 8.083650 2.415985 0.000000 1.360991 3.801220 7.026572 8.517710 4.236467 2.789897 9.236870 6.443620 6.443245 5.080113 5.079557 2.416129 2.416061 9.691495 9.691420 0.000000 2.386785 4.668317 6.443469 7.913106 3.739537 2.416154 8.535559 5.666563 6.096016 4.282863 4.836634 1.395005 2.789846 9.102985 8.820846 1.394956 0.000000 2.386575 4.445426 6.443461 7.913096 3.739671 2.416273 8.729390 6.096349 5.666334 4.837203 4.282551 2.789948 1.395117 9.090914 9.364630 1.394829 2.416116 0.000000 11.858044 13.219838 4.568095 3.782291 6.714769 7.985720 2.395365 5.462581 4.899097 6.476894 6.009153 8.620049 8.784468 1.395030 2.789805 10.565142 9.911180 10.054561 0.000000 11.857774 13.475462 4.567497 3.781800 6.714110 7.985172 2.395232 4.898576 5.461860 6.008743 6.476008 8.321193 9.067051 2.789751 1.394872 10.564783 9.652400 10.302427 2.415980 0.000000 12.257013 13.665983 5.073352 4.281694 7.179042 8.428616 2.766139 5.673357 5.673234 6.714697 6.714427 8.869754 9.387718 2.416300 2.416364 10.975989 10.168027 10.622945 1.394920 1.395135 0.000000 1.426684 2.393994 9.125715 10.604336 6.374648 4.965488 11.164331 8.431464 8.611007 7.054679 7.268189 4.153117 4.750138 11.598367 11.465423 2.378095 2.783455 3.614223 12.316168 12.190758 12.599205 0.000000 2.397406 1.422456 10.463699 11.944091 7.704776 6.285163 12.483870 9.851066 9.842527 8.484161 8.474134 5.597965 5.867545 12.827909 12.834196 3.608127 4.253748 4.602629 13.514394 13.520065 13.847864 1.516617 0.000000 10.305577 12.438752 2.132783 1.099081 4.769201 6.189436 2.147387 2.647291 3.344561 4.013226 4.503773 6.902397 7.063432 3.338758 2.639331 8.952430 8.280246 8.415098 4.496436 4.004475 4.760747 11.031840 12.423282 0.000000 10.305061 12.240120 2.132670 1.099170 4.769027 6.189146 2.147301 3.344634 2.646955 4.503735 4.012964 7.159431 6.802162 2.639811 3.338429 8.951981 8.495576 8.196858 4.005057 4.496231 4.760930 11.130430 12.418180 1.729677 0.000000 8.499697 10.741817 2.162750 2.719800 3.396082 4.606323 3.428412 1.086826 3.405974 2.146864 3.876562 4.933598 5.774390 4.672611 3.377925 7.191444 6.292079 6.971069 5.637508 4.621316 5.616618 9.068325 10.530102 2.471814 3.683585 0.000000 8.498723 10.155419 2.162650 2.719726 3.396040 4.605941 3.422518 3.405976 1.086744 3.876609 2.146789 5.774224 4.932953 3.370170 4.666182 7.190641 6.970506 6.291342 4.612362 5.629123 5.607217 9.362843 10.513927 3.685560 2.474602 4.312573 0.000000 6.190367 8.541252 3.382024 4.625026 2.181791 2.725491 5.366233 2.125904 3.875300 1.086503 3.417311 2.676135 4.021955 6.345844 5.455912 4.939057 3.955371 4.966004 7.281878 6.520699 7.358993 6.722605 8.207948 4.676088 5.420312 2.425487 4.962042 0.000000 6.189067 7.774934 3.381868 4.624888 2.181687 2.724849 5.349628 3.875138 2.125914 3.417242 1.086465 4.021355 2.675537 5.433041 6.325335 4.937920 4.964992 3.954548 6.489670 7.252878 7.325458 7.110200 8.179055 5.426796 4.683311 4.961963 2.425418 4.345399 0.000000 4.510841 6.625388 4.938226 6.311472 2.724701 2.181577 6.807978 3.953692 4.965867 2.674104 4.022101 1.086493 3.417267 7.529278 6.903433 3.382222 2.126156 3.875416 8.284137 7.719444 8.371449 4.764993 6.244622 6.595923 7.068714 4.421113 5.969035 2.188219 4.569824 0.000000 4.510435 6.362198 4.938327 6.311592 2.725047 2.181715 7.245985 4.965446 3.954787 4.021741 2.675739 3.417289 1.086498 7.520740 8.097563 3.381921 3.875201 2.125992 8.611996 9.119802 9.352839 5.686201 6.684449 6.888579 6.402754 5.968198 4.422195 4.569078 2.191317 4.345284 0.000000 10.873728 12.353062 3.407168 2.716607 5.609420 6.920034 2.158184 4.666516 3.371495 5.630666 4.614606 7.838296 7.488741 1.085965 3.403781 9.559021 9.120528 8.821976 2.148266 3.875680 3.396611 11.548972 12.720048 3.677000 2.463693 5.130021 2.774504 6.611656 4.980472 7.737960 7.107388 0.000000 10.873625 12.836430 3.406273 2.715876 5.608501 6.919370 2.158267 3.370721 4.665474 4.613910 5.629531 7.240077 8.067358 3.403864 1.086003 9.558748 8.611932 9.318342 3.875770 2.148066 3.396678 11.309651 12.731171 2.463090 3.676565 2.781079 5.125139 4.998798 6.596216 6.615880 8.159397 4.307413 0.000000 2.669047 4.724520 7.169677 8.602741 4.588647 3.383870 9.142432 6.265402 6.955619 4.907263 5.762354 2.128907 3.875026 9.763960 9.284624 2.178375 1.085975 3.415181 10.492503 10.047688 10.625835 2.535920 4.041439 8.910428 9.269538 6.758633 7.869930 4.391159 5.962928 2.399356 4.960527 9.873371 9.011190 0.000000 2.634198 4.280299 7.196993 8.631444 4.610709 3.399043 9.490594 6.975671 6.298259 5.778441 4.939505 3.876537 2.151778 9.768790 10.218320 2.157566 3.402737 1.086612 10.756688 11.166244 11.416635 3.961172 4.637402 9.163530 8.805013 7.886653 6.795255 5.971265 4.429297 4.962002 2.433265 9.400710 10.217143 4.321562 0.000000 12.341366 13.527385 5.373088 4.653020 7.370283 8.581468 3.381696 6.357846 5.480764 7.290250 6.539317 9.265542 9.272352 2.154172 3.875852 11.077896 10.506685 10.512723 1.086047 3.400220 2.154059 12.797339 13.922045 5.439256 4.706879 6.627260 5.028684 8.141785 6.866116 8.999924 9.039928 2.471882 4.961814 11.117567 11.149418 0.000000 12.341147 13.969022 5.372437 4.652539 7.369472 8.580815 3.381720 5.480075 6.357095 6.538713 7.289275 8.766375 9.744428 3.875908 2.154196 11.077534 10.069292 10.931492 3.400231 1.086156 2.154253 12.582174 13.932058 4.706294 5.439108 5.037959 6.619048 6.899673 8.111874 8.057837 9.886391 4.961833 2.471778 10.361198 11.844209 4.297185 0.000000 13.016159 14.294198 6.126458 5.367727 8.111290 9.304341 3.852171 6.678001 6.677952 7.663285 7.663063 9.675578 10.270019 3.400521 3.400543 11.766884 10.934442 11.463852 2.154238 2.154420 1.086032 13.278312 14.493150 5.825471 5.825710 6.595526 6.585621 8.264092 8.226776 9.142425 10.266017 4.292052 4.292047 11.340509 12.261131 2.481056 2.481170 0.000000 2.087855 2.622919 8.702196 10.156038 6.030871 4.700460 10.585988 8.039209 8.194584 6.704536 6.889912 3.824813 4.658577 10.964487 10.848589 2.525349 2.601987 3.720611 11.591970 11.482112 11.840119 1.097744 2.121811 10.638886 10.723182 8.681742 8.934044 6.421487 6.746499 4.330501 5.624795 10.955293 10.747426 2.320261 4.219312 12.044743 11.856320 12.466641 0.000000 2.068582 3.343587 9.379016 10.843179 6.671501 5.301652 11.426571 8.544423 9.011061 7.160930 7.711618 4.306467 5.269015 11.973642 11.626255 2.880061 2.939179 4.225590 12.699244 12.371952 12.888965 1.095269 2.152489 11.173312 11.432490 9.071366 9.842991 6.670487 7.688586 4.756788 6.260142 11.997983 11.372387 2.364682 4.673520 13.252905 12.690567 13.574704 1.795936 0.000000 2.666913 2.041920 11.025248 12.515268 8.238299 6.794371 13.155128 10.394527 10.403230 9.011270 9.021229 6.166595 6.267240 13.541787 13.534828 4.014911 4.796291 4.924918 14.298453 14.291567 14.659018 2.166801 1.094387 12.948351 12.953085 11.064074 11.077907 8.704061 8.719289 6.862743 7.027436 13.402251 13.389547 4.614983 4.812510 14.728446 14.716784 15.345896 3.048708 2.508161 0.000000 3.355281 2.053315 11.123359 12.587807 8.408334 7.023836 13.035412 10.462948 10.558108 9.108193 9.217214 6.202857 6.745400 13.377260 13.302037 4.466057 4.876522 5.550162 13.980509 13.908252 14.237444 2.166309 1.093510 13.065427 13.119870 11.091741 11.248734 8.775901 8.963032 6.712480 7.607641 13.328550 13.193449 4.466581 5.666402 14.382916 14.257982 14.824399 2.458169 2.510483 1.781038 0.000000 2.373919 0.972527 9.895383 11.360158 7.183767 5.807080 11.948015 9.522386 9.055891 8.217035 7.671497 5.548028 5.032730 12.142680 12.494163 3.323848 4.409457 3.740265 12.884280 13.215765 13.402098 2.527134 1.949384 11.945930 11.683098 10.349775 9.571922 8.182506 7.159499 6.414327 5.614089 11.881877 12.514540 4.668022 3.422781 13.193412 13.764475 14.081024 2.879913 3.526304 2.292496 2.849409 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7342960 0.0759065 0.0745909</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.90627 -9.90558 -9.90483 -9.90453 -9.90360 -9.90342 -9.90302 -9.90287 -9.89908 -9.89899 -9.89731 -9.89720 -9.89706 -9.89681 -9.89668 -9.89609 -9.89605 -9.89435 -1.00132 -0.94004 -0.80268 -0.79011 -0.77874 -0.73219 -0.70943 -0.69106 -0.68563 -0.67923 -0.67715 -0.65471 -0.61405 -0.58910 -0.57041 -0.55246 -0.54823 -0.53736 -0.52809 -0.51723 -0.50075 -0.47155 -0.46417 -0.46041 -0.44555 -0.42746 -0.42097 -0.41553 -0.40603 -0.40044 -0.39685 -0.39553 -0.38910 -0.38129 -0.37968 -0.37647 -0.37254 -0.36901 -0.34628 -0.34389 -0.33461 -0.32632 -0.32118 -0.31928 -0.30387 -0.30135 -0.29661 -0.29277 -0.28822 -0.27694 -0.27063 -0.23387 -0.23064 -0.22851 -0.22494 -0.21820 -0.21545 -0.18524</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05292 -0.04381 -0.03647 -0.02689 -0.02682 0.00564 0.04554 0.07812 0.08020 0.08628 0.09361 0.09898 0.10594 0.10663 0.11672 0.12151 0.12523 0.13108 0.13386 0.13653 0.14022 0.14398 0.14709 0.15792 0.16102 0.16415 0.16586 0.16916 0.17401 0.18219 0.18882 0.19426 0.19927 0.20223 0.20733 0.21383 0.22155 0.22239 0.23114 0.23494 0.24004 0.24915 0.26658 0.26722 0.27483 0.27816 0.28548 0.29287 0.29437 0.30059 0.30301 0.31223 0.31540 0.31945 0.32296 0.32642 0.33455 0.34459 0.34591 0.35048 0.35207 0.35396 0.35632 0.36257 0.36304 0.37149 0.37706 0.38018 0.38320 0.38934 0.39049 0.39262 0.39692 0.40271 0.40868 0.41334 0.41544 0.42751 0.43090 0.43298 0.43684 0.44172 0.44327 0.45472 0.46156 0.46910 0.47447 0.47754 0.48777 0.49619 0.51235 0.51272 0.52471 0.52897 0.53812 0.54889 0.56648 0.57412 0.59554 0.60978 0.62043 0.62990 0.64201 0.64612 0.65258 0.66077 0.66555 0.67155 0.67529 0.68486 0.69040 0.70105 0.71857 0.72077 0.75144 0.76493 0.77526 0.78916 0.83120 0.83378 0.84082 0.85075 0.87006 0.87588 0.88329 0.89972 0.91601 0.92183 0.92808 0.93487 0.94482 0.95525 0.96629 0.97573 1.00628 1.01097 1.01162 1.03363 1.03647 1.04186 1.04959 1.06210 1.07506 1.08713 1.11324 1.11828 1.13309 1.14397 1.14644 1.16978 1.19941 1.20391 1.22382 1.22480 1.26084 1.28685 1.29892 1.33039 1.36760 1.37621 1.39210 1.47951 1.48633 1.52604 1.64423 1.78997 22.26322 22.34754 22.44550 22.48309 22.53399 22.55825 22.56527 22.57630 22.58955 22.60126 22.61167 22.63671 22.67427 22.68968 22.69848 22.72897 22.74302 22.74999 22.79570 22.81328 22.84322 41.48921 41.56592</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3692 -137.5771 -121.6690</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6887 -12.9445 -10.3410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.4975 -5.7053 10.2028 -4.6887 -12.9445 -10.3410</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.1324 -1.9195 -0.3288 44.6406 5.4536 99.3683 33.9329 11.1021 6.9999 54.9353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17337.2626 -1254.4458 -858.9458 -600.1769 -784.6390 -138.3120 -16.4202 -7.8007 -8.2690 -2962.8775 -2800.1479 -361.2189 -352.5636 -82.2318 -89.7369</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="-5.822807"
                                 y3="-0.3369"
                                 z3="-0.338507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.107548"
                                 y3="-2.040457"
                                 z3="-0.674222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.65755"
                                 y3="1.109004"
                                 z3="0.341073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.153494"
                                 y3="1.403623"
                                 z3="0.429622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.175389"
                                 y3="0.623626"
                                 z3="0.152969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.639981"
                                 y3="0.367974"
                                 z3="0.05474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.070156"
                                 y3="0.258862"
                                 z3="-0.003151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.791811"
                                 y3="1.395832"
                                 z3="1.425288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.083613"
                                 y3="0.570918"
                                 z3="-0.840012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.403419"
                                 y3="1.161539"
                                 z3="1.334359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.698722"
                                 y3="0.332854"
                                 z3="-0.932409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.403738"
                                 y3="-0.003267"
                                 z3="1.192197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.328655"
                                 y3="0.486681"
                                 z3="-1.187372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.157295"
                                 y3="0.496186"
                                 z3="-0.881016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.875007"
                                 y3="-1.056626"
                                 z3="0.493024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.447707"
                                 y3="-0.122917"
                                 z3="-0.137221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.791632"
                                 y3="-0.247666"
                                 z3="1.111459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.709178"
                                 y3="0.246247"
                                 z3="-1.288096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.033909"
                                 y3="-0.550168"
                                 z3="-1.251228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.747965"
                                 y3="-2.104051"
                                 z3="0.126993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.833162"
                                 y3="-1.854823"
                                 z3="-0.746629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.645983"
                                 y3="-0.722864"
                                 z3="0.825288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.055595"
                                 y3="-0.925295"
                                 z3="0.27261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.39394"
                                 y3="1.686788"
                                 z3="1.474104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.387942"
                                 y3="2.293887"
                                 z3="-0.188104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.207463"
                                 y3="1.817614"
                                 z3="2.349174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.734196"
                                 y3="0.318542"
                                 z3="-1.685797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.241364"
                                 y3="1.426541"
                                 z3="2.180217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.293484"
                                 y3="-0.115242"
                                 z3="-1.846858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.902909"
                                 y3="-0.13615"
                                 z3="2.157686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.780599"
                                 y3="0.801602"
                                 z3="-2.082073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.318869"
                                 y3="1.50667"
                                 z3="-1.277631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.029224"
                                 y3="-1.257508"
                                 z3="1.161608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3375"
                                 y3="-0.541813"
                                 z3="2.012702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.235352"
                                 y3="0.351114"
                                 z3="-2.241954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.868674"
                                 y3="-0.3477"
                                 z3="-1.932062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.582935"
                                 y3="-3.113693"
                                 z3="0.52048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.510476"
                                 y3="-2.667578"
                                 z3="-1.03215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.260151"
                                 y3="-1.667384"
                                 z3="1.257837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.623435"
                                 y3="0.078397"
                                 z3="1.592326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.406732"
                                 y3="0.017357"
                                 z3="-0.196622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.744449"
                                 y3="-1.196844"
                                 z3="1.09018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.422402"
                                 y3="-1.870215"
                                 z3="-1.371018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.869644 0.000000 8.629538 11.262206 0.000000 10.156083 12.783322 1.527249 0.000000 5.749564 8.408373 2.880368 4.407285 0.000000 4.259991 6.939838 4.370342 5.897242 1.489979 0.000000 10.914395 13.393622 2.581065 1.529064 5.260529 6.711274 0.000000 8.005981 10.687064 1.416791 2.562998 2.466774 3.835635 3.752424 0.000000 7.974153 10.521718 1.419120 2.567056 2.468173 3.834960 3.117235 2.428418 0.000000 6.618888 9.312558 2.463835 3.865258 1.421285 2.538238 4.937833 1.410955 2.810654 0.000000 6.582676 9.124126 2.461945 3.864857 1.423609 2.538745 4.469723 2.807757 1.408238 2.431493 0.000000 3.760904 6.337753 5.251495 6.749678 2.537426 1.419491 7.573418 4.428819 4.959424 3.042550 3.775207 0.000000 3.688896 6.328141 5.252206 6.743419 2.540043 1.425203 7.496444 4.962941 4.426721 3.778728 3.041986 2.430645 0.000000 12.021281 14.490103 3.757295 2.560553 6.417808 7.854273 1.417336 5.018551 4.074574 6.201425 5.461258 8.822639 8.491483 0.000000 10.754192 13.071998 3.103249 2.564649 5.333421 6.683311 1.419430 4.048427 3.495391 5.061936 4.626431 7.387729 7.556339 2.437924 0.000000 1.406131 4.166506 7.227107 8.753988 4.346750 2.856772 9.526460 6.609056 6.605563 5.229608 5.227407 2.441204 2.442296 10.649066 9.390528 0.000000 2.497205 5.002988 6.635209 8.143506 3.841232 2.474928 8.945960 5.828757 6.244743 4.431026 4.967663 1.411559 2.822090 10.173712 8.726253 1.416050 0.000000 2.389394 4.995149 6.628256 8.130910 3.834938 2.469737 8.872877 6.240584 5.819160 4.962709 4.423076 2.813945 1.404920 9.878031 8.863301 1.416411 2.451247 0.000000 12.890837 15.225558 4.943763 3.865145 7.437979 8.819575 2.463443 6.199213 5.092284 7.319740 6.404371 9.764149 9.420017 1.414343 2.821307 11.543442 11.084499 10.772630 0.000000 11.714191 13.878806 4.463208 3.864932 6.521275 7.790884 2.461651 5.439294 4.638754 6.378557 5.705760 8.485177 8.583195 2.818664 1.411785 10.389728 9.768278 9.847027 2.442887 0.000000 12.753203 14.942039 5.234797 4.379686 7.488109 8.796429 2.851072 6.379593 5.333962 7.400712 6.515504 9.618089 9.466561 2.449918 2.451169 11.429299 10.905122 10.763300 1.413167 1.415267 0.000000 1.476823 2.474016 9.494521 11.013955 6.643315 5.181093 11.786348 8.720392 8.980698 7.314656 7.625532 4.318459 4.914583 12.973877 11.530611 2.473616 2.907753 3.745716 13.837673 12.490206 13.617621 0.000000 2.388517 1.463822 10.904794 12.430220 8.031881 6.548291 13.181942 10.182716 10.309225 8.777078 8.925977 5.799936 6.076435 14.330307 12.933146 3.718686 4.398207 4.764415 15.170890 13.854564 14.952523 1.527559 0.000000 10.571792 13.221002 2.152358 1.108576 4.873857 6.337356 2.162989 2.618800 3.455128 4.027366 4.612925 7.010292 7.329188 3.173885 2.953010 9.167668 8.418861 8.681327 4.404639 4.244827 4.839883 11.318449 12.777225 0.000000 10.545286 13.234808 2.162922 1.108657 4.871354 6.332770 2.154286 3.185818 2.950175 4.413223 4.243817 7.301306 7.026891 2.615811 3.453564 9.160362 8.663359 8.424142 4.027409 4.614196 4.847972 11.483695 12.861454 1.769616 0.000000 8.737894 11.420381 2.176506 2.764617 3.453536 4.708366 4.019720 1.097375 3.426441 2.171373 3.905073 5.090911 5.903804 5.270814 4.338472 7.364721 6.464245 7.120785 6.470230 5.731728 6.668424 9.335939 10.824325 2.358717 3.379217 0.000000 8.687179 11.141435 2.176903 2.768900 3.455405 4.708007 2.879509 3.424543 1.096496 3.906982 2.170473 5.897862 5.090103 3.520915 3.349839 7.360211 7.122616 6.456041 4.408065 4.270594 4.733611 9.766157 11.036397 3.822542 2.979924 4.336549 0.000000 6.372299 9.057856 3.447750 4.730738 2.181458 2.755784 5.860274 2.169023 3.906327 1.096105 3.430503 2.774238 4.071950 7.153988 5.932115 5.046252 4.068122 5.044604 8.283223 7.249336 8.329627 6.890205 8.380471 4.695995 5.271784 2.485606 5.002767 0.000000 6.303433 8.698211 3.445959 4.731701 2.182906 2.754607 5.133790 3.903238 2.165437 3.429635 1.096005 4.064899 2.769990 5.974193 5.229875 5.040021 5.045528 4.057610 6.780653 6.132113 6.855948 7.460950 8.651904 5.575827 5.031894 5.000594 2.484186 4.345169 0.000000 4.651546 7.081217 5.064414 6.483605 2.753267 2.178453 7.310875 4.066244 5.037708 2.771464 4.066588 1.095745 3.429080 8.637156 7.039782 3.426773 2.162013 3.909252 9.573862 8.156730 9.365246 4.961478 6.483193 6.590956 7.140212 4.555110 6.040021 2.281062 4.567380 0.000000 4.547048 7.077403 5.065896 6.471824 2.757496 2.184897 7.179786 5.041508 4.065473 4.070810 2.772812 3.428842 1.095459 8.034052 7.374363 3.427922 3.917124 2.158295 8.956179 8.366724 9.112458 5.869302 6.921147 7.180174 6.623061 6.047551 4.557824 4.574594 2.279858 4.343950 0.000000 12.316695 14.868347 4.022884 2.759380 6.708336 8.149548 2.177294 5.273738 4.359419 6.475659 5.751789 9.190421 8.707938 1.097492 3.433722 10.948755 10.536018 10.106953 2.177743 3.916147 3.441816 13.322180 14.660931 3.363010 2.352712 5.491271 3.798438 7.416184 6.265770 9.060789 8.169800 0.000000 10.008015 12.299777 2.855722 2.762764 4.715378 6.000603 2.177058 3.480770 3.336918 4.362120 4.243395 6.554163 6.998751 3.431682 1.096680 8.650584 7.885942 8.255010 3.917938 2.177415 3.443867 10.693877 12.122026 2.983212 3.816124 3.766364 3.502677 5.145834 4.930658 6.118809 6.965303 4.339705 0.000000 2.788604 4.866083 7.379042 8.853691 4.705318 3.455132 9.654467 6.455073 7.113848 5.083096 5.899343 2.168570 3.915831 10.935802 9.351189 2.193123 1.093953 3.451245 11.830564 10.378492 11.581088 2.602274 4.123010 9.027447 9.434939 6.965389 8.026705 4.547615 6.043524 2.472410 5.010957 11.339346 8.440299 0.000000 2.572252 4.813658 7.399900 8.866670 4.721569 3.465694 9.571480 7.132096 6.476348 5.913120 5.104932 3.908169 2.183121 10.482381 9.615637 2.167879 3.435229 1.094395 11.348572 10.550183 11.384821 4.046299 4.748316 9.489879 9.074903 8.046051 6.991779 6.055087 4.569896 5.003453 2.500862 10.660995 9.081581 4.348545 0.000000 13.783910 16.114816 5.868982 4.737853 8.366468 9.740333 3.452582 7.158210 5.958470 8.287180 7.271222 10.742536 10.258473 2.178453 3.917354 12.448503 12.051380 11.610949 1.096067 3.438297 2.179210 14.779005 16.086533 5.273982 4.704770 7.420706 5.183377 9.264528 7.579235 10.595029 9.718635 2.503770 5.013973 12.829245 12.128142 0.000000 11.770276 13.784357 5.140159 4.738956 6.874658 8.031777 3.451270 5.960463 5.260471 6.765161 6.151838 8.597262 8.858482 3.914755 2.175648 10.487664 9.820686 10.045074 3.437432 1.096104 2.180227 12.464165 13.815210 5.036639 5.583191 6.249458 4.976265 7.569076 6.524821 8.220954 8.736387 5.012241 2.504094 10.356463 10.771940 4.346296 0.000000 13.553214 15.634707 6.300731 5.475471 8.444469 9.701895 3.946904 7.433265 6.322627 8.412655 7.443959 10.504186 10.333534 3.444320 3.444854 12.258643 11.755368 11.594676 2.181407 2.183488 1.095832 14.409626 15.717522 5.912243 5.922733 7.724782 5.670716 9.336602 7.698255 10.256462 9.973045 4.347935 4.349711 12.416301 12.187723 2.513958 2.514974 0.000000 2.123622 2.699057 9.384785 10.888574 6.594982 5.190000 11.561850 8.616579 8.889846 7.239601 7.564658 4.200657 5.106438 12.784706 11.178090 2.759804 2.851423 4.080590 13.574815 12.069149 13.247183 1.108189 2.178299 11.171701 11.452699 9.221536 9.669910 6.830004 7.416091 4.705312 6.108787 13.218735 10.297985 2.352301 4.519146 14.544440 11.953836 13.995521 0.000000 2.131101 3.439386 9.421490 10.920179 6.629202 5.223297 11.803312 8.519384 9.053813 7.114521 7.749388 4.239412 5.132110 13.024555 11.606502 2.786692 2.890788 4.100963 13.964381 12.647601 13.794493 1.109448 2.190920 11.134786 11.372280 9.032300 9.918115 6.549346 7.727176 4.759099 6.121870 13.333411 10.744733 2.405592 4.525374 14.920593 12.662297 14.635425 1.814279 0.000000 2.611954 2.133591 11.131000 12.652004 8.261040 6.780489 13.480440 10.418305 10.524625 9.015088 9.140581 6.161589 6.176154 14.587960 13.342925 3.961955 4.804213 4.828118 15.487016 14.316444 15.364307 2.166210 1.109986 13.016741 12.995628 11.062692 11.244049 8.620232 8.856333 6.918529 6.933657 14.840147 12.574700 4.663951 4.657809 16.371740 14.353693 16.163678 3.092186 2.526700 0.000000 3.364022 2.056803 11.656916 13.174055 8.810293 7.348079 13.934051 10.855738 11.139908 9.450137 9.777747 6.452879 7.013125 15.126598 13.633262 4.595849 5.042994 5.752622 15.964240 14.552692 15.699324 2.167576 1.103032 13.456598 13.648403 11.428753 11.906374 8.965087 9.564533 7.005092 7.908994 15.486093 12.774017 4.549870 5.816463 16.907125 14.466265 16.458734 2.534019 2.525290 1.801165 0.000000 2.444553 0.991934 10.649528 12.163951 7.814152 6.362285 12.746295 10.167995 9.828806 8.817827 8.426064 5.936544 5.615599 13.793047 12.464463 3.663894 4.688054 4.274847 14.516949 13.257349 14.269240 2.596729 1.998830 12.663844 12.578683 10.962400 10.394529 8.662978 7.927248 6.776691 6.282845 14.150428 11.744332 4.767687 3.981220 15.376925 13.200864 14.957990 2.881466 3.635498 2.431263 2.873801 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8892130 0.0679825 0.0666206</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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 81546 LenC2= 12024 LenP2D= 37731.</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= 270 RedAO= T EigKep= 5.63D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43.</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">-961.003563211541</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.127967743596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124404532055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.337196768684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209229025088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.354040678879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016843910195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.364335036931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010294358052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366142970534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001807933603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366171734031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028763497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366191106299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019372268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066144889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124961409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066408333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066609030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066797000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066818166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066818776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066818989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.366066818985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-961.366066819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.580965291709e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.562994507152e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.981037033987e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   983040000 MDV=   313550020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   313550020 LenY=   313476679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.19616885e-01 1.44938323e-01 6.72894531e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028599363 0.015077204 -0.023078280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004123388 -0.023472077 -0.023430214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011886763 0.003483086 0.000146824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016075049 0.012547163 0.000312842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006258865 -0.001084706 -0.000152975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008535787 0.000188406 0.000989473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018261967 0.033108860 0.002542331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004729382 -0.001860984 0.007166509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005155237 -0.000116313 -0.007087611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012392266 0.000475519 0.012612452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012021759 0.001858619 -0.012842061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011855680 -0.005982803 0.006616904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016105462 0.004166909 -0.006967899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005235048 -0.008197243 -0.015839297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005628354 -0.010233629 0.014457839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013474274 -0.001592775 0.006073689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009920702 -0.005616162 0.013083503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399944 0.008299213 -0.010850172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690182 -0.004998193 -0.012067651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198754 -0.006748781 0.011200176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006978960 -0.011464200 -0.000718588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012538309 -0.018697696 0.018094499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002531648 0.012662598 0.006120423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385318 0.000160221 0.006436475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205399 0.000899848 -0.006343844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004839775 0.000965762 0.004573105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774774 0.001171378 -0.004636887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007161619 -0.000501429 0.002583699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007159641 -0.001123296 -0.002484356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006605145 -0.000639306 0.001664520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683358 0.002240378 -0.001878001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491971 0.004901739 -0.004339998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389461 0.004341609 0.004994375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005100808 -0.002919574 0.002320515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005500856 0.001391543 -0.002918849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002065656 -0.002823367 -0.006046232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235547 -0.003540008 0.005511583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003710091 -0.005671728 -0.000438507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006293912 -0.003270317 0.000141401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148393 -0.001883446 0.010502434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007857518 0.007006065 0.009898055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008829 -0.005456237 0.001391690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007227024 0.012948150 -0.007313894</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033108860</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009028490</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">-961.394416918188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436021405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019103216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436032830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436085065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436099072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436100309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436100364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394436100416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-961.394436100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.564195396664e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.477168320028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.939135749181e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   983040000 MDV=   313550020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   313550020 LenY=   313476679</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-18.801159 -18.757655 -9.970446 -9.963104 -9.952467 -9.916027 -9.915768 -9.914639 -9.914430 -9.912884 -9.911782 -9.910447 -9.908571 -9.906331 -9.905058 -9.904604 -9.904340 -9.904237 -9.903799 -9.903690 -9.903006 -9.901828 -9.900670 -0.976680 -0.925233 -0.791388 -0.779384 -0.769673 -0.724389 -0.705126 -0.686478 -0.680524 -0.672886 -0.671394 -0.651994 -0.612531 -0.585106 -0.563462 -0.548870 -0.542567 -0.538058 -0.525249 -0.512089 -0.493762 -0.466015 -0.458450 -0.454838 -0.437084 -0.422141 -0.419493 -0.410364 -0.407216 -0.396985 -0.394812 -0.391018 -0.383779 -0.374096 -0.371375 -0.370191 -0.369850 -0.363436 -0.352847 -0.343014 -0.339924 -0.325817 -0.320826 -0.313331 -0.306642 -0.301239 -0.296363 -0.290853 -0.287218 -0.282507 -0.278966 -0.233887 -0.230737 -0.226690 -0.223421 -0.220192 -0.214797 -0.186930 -0.057939 -0.045807 -0.040112 -0.036038 -0.030521 -0.004570 0.029221 0.072378 0.080193 0.081250 0.087571 0.092854 0.096538 0.100029 0.105623 0.112150 0.118708 0.127661 0.131595 0.133537 0.135058 0.141012 0.146500 0.151816 0.154655 0.156926 0.161977 0.162958 0.165623 0.170130 0.176454 0.181878 0.185769 0.194539 0.196061 0.204830 0.206406 0.212389 0.219204 0.226414 0.234125 0.241421 0.247419 0.259173 0.262805 0.271461 0.276620 0.287617 0.290650 0.292726 0.296449 0.303642 0.305588 0.314978 0.315310 0.318934 0.323708 0.332394 0.336585 0.338950 0.343110 0.346740 0.351975 0.355789 0.357300 0.362889 0.367318 0.371588 0.375255 0.381425 0.381643 0.384564 0.388720 0.391072 0.400767 0.404649 0.406632 0.413778 0.418868 0.420636 0.427944 0.433490 0.438859 0.440073 0.447134 0.452120 0.460695 0.463192 0.473244 0.476765 0.477631 0.497485 0.510985 0.519382 0.522605 0.534476 0.537183 0.563719 0.574436 0.585085 0.597804 0.612624 0.618898 0.627334 0.633698 0.637306 0.646127 0.652638 0.653449 0.662385 0.673795 0.709292 0.718565 0.728724 0.744067 0.756633 0.772234 0.788266 0.802232 0.807152 0.829286 0.850666 0.863500 0.867389 0.889408 0.902256 0.908426 0.914893 0.927454 0.937190 0.943772 0.958531 0.969492 0.978560 0.986504 1.003444 1.010067 1.022424 1.025182 1.031778 1.042793 1.055515 1.066929 1.084249 1.096419 1.105793 1.113286 1.143326 1.148947 1.171732 1.188525 1.210565 1.216050 1.240206 1.251762 1.261464 1.286797 1.347012 1.358760 1.385149 1.415690 1.471910 1.482843 1.491112 1.629878 1.786069 22.266529 22.342019 22.436712 22.472691 22.536679 22.544067 22.558238 22.570922 22.582182 22.589380 22.598852 22.629261 22.643928 22.677674 22.699592 22.715427 22.715952 22.737027 22.775445 22.778080 22.801245 41.475718 41.554304</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">29.116283 29.119183 15.956892 15.958199 15.958948 15.954844 15.953502 15.955923 15.955639 15.954357 15.954300 15.954557 15.954308 15.955742 15.955955 15.954186 15.955803 15.954472 15.956337 15.954229 15.955021 15.954177 15.954667 2.505692 2.563118 1.494051 1.485857 1.513131 1.565901 1.615382 1.598337 1.638687 1.609847 1.605386 1.713282 1.622680 1.586672 1.477808 1.536672 1.465647 1.506739 1.514805 1.394878 1.273674 1.171291 1.259878 1.282472 1.319265 1.313895 1.398391 1.272585 1.351912 1.348781 1.316153 1.365396 1.199763 1.311180 1.193776 1.385691 1.309825 1.254799 1.209543 1.161461 1.467918 1.361502 1.254551 1.176800 1.429311 1.441599 1.564851 1.592357 1.553989 1.534555 2.033262 1.198915 1.280622 1.154072 1.138717 2.239352 1.247796 1.527772 1.506631 1.334302 1.355232 1.402989 1.425822 1.608361 1.947712 1.703147 1.395009 1.588739 1.296602 1.355010 1.230124 1.207477 1.376389 1.475586 1.410761 1.461462 1.306689 1.252823 1.155695 1.246082 1.272213 1.313146 1.641783 1.212666 1.371383 1.303664 1.260955 1.452758 1.512002 1.531716 1.274204 1.326092 1.293861 1.074086 1.319034 1.083091 1.342042 0.986165 1.243510 1.324351 1.430090 1.195577 1.291513 1.234321 1.411626 1.472425 1.434289 1.499866 1.570421 1.662072 1.395352 1.565164 1.695005 1.794386 1.651301 1.753302 1.758301 1.475058 1.491261 1.596161 1.520347 1.518032 1.773075 1.618709 1.532353 1.645888 1.731686 1.719832 1.714539 1.729656 2.015467 2.190687 1.723335 1.775555 1.857918 2.101820 1.690045 1.977897 1.932262 1.949089 1.759192 2.300667 1.854801 1.948254 1.802111 2.087338 2.072703 1.998045 2.041898 1.852697 1.819260 1.791344 2.186709 2.132224 1.884311 1.789588 2.335796 2.069654 2.184514 3.154366 2.349616 3.044085 2.595952 3.044639 2.715544 2.485330 2.343550 2.158046 1.826281 2.571500 2.617994 2.223347 2.230206 2.182283 2.512863 2.701682 2.188066 2.260107 2.344286 2.651229 2.786809 2.691792 2.901894 2.891327 2.901478 2.939580 2.756665 2.907101 2.899131 2.942766 2.609565 2.929293 3.004769 2.998179 3.115965 2.981883 2.896385 2.911409 3.107752 3.018473 3.060879 2.716738 2.587209 2.713085 2.844180 2.622402 2.934567 2.597526 2.575273 3.030030 2.549658 2.691558 2.718595 2.702088 2.693178 2.738412 2.759734 2.757048 2.818732 2.973277 2.935816 2.900238 4.721635 5.406827 57.410559 57.407365 57.405996 57.407656 57.411990 57.409285 57.406223 57.409002 57.408033 57.382251 57.402771 57.405334 57.395899 57.393880 57.386006 57.398486 57.398028 57.399090 57.384597 57.381340 57.378882 105.852941 105.841729</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.564195396664D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10739.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T22:51:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.273041 -0.432122 0.536478 -0.766025 0.379460 0.397468 0.523521 -0.422506 -0.421430 -0.416616 -0.418400 -0.415563 -0.393205 -0.400017 -0.397423 0.366335 -0.398813 -0.409112 -0.239010 -0.240515 -0.246394 -0.285293 -0.356829 0.217618 0.217686 0.230128 0.230694 0.238208 0.239120 0.243162 0.246124 0.234139 0.233627 0.248929 0.247037 0.229100 0.228707 0.232326 0.230631 0.201687 0.206016 0.218788 0.355325</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="76">-9.91603 -9.91577 -9.91464 -9.91443 -9.91288 -9.91178 -9.91045 -9.90857 -9.90633 -9.90506 -9.90460 -9.90434 -9.90424 -9.90380 -9.90369 -9.90301 -9.90183 -9.90067 -0.97668 -0.92523 -0.79139 -0.77938 -0.76967 -0.72439 -0.70513 -0.68648 -0.68052 -0.67289 -0.67139 -0.65199 -0.61253 -0.58511 -0.56346 -0.54887 -0.54257 -0.53806 -0.52525 -0.51209 -0.49376 -0.46602 -0.45845 -0.45484 -0.43708 -0.42214 -0.41949 -0.41036 -0.40722 -0.39699 -0.39481 -0.39102 -0.38378 -0.37410 -0.37137 -0.37019 -0.36985 -0.36344 -0.35285 -0.34301 -0.33992 -0.32582 -0.32083 -0.31333 -0.30664 -0.30124 -0.29636 -0.29085 -0.28722 -0.28251 -0.27897 -0.23389 -0.23074 -0.22669 -0.22342 -0.22019 -0.21480 -0.18693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05794 -0.04581 -0.04011 -0.03604 -0.03052 -0.00457 0.02922 0.07238 0.08019 0.08125 0.08757 0.09285 0.09654 0.10003 0.10562 0.11215 0.11871 0.12766 0.13160 0.13354 0.13506 0.14101 0.14650 0.15182 0.15465 0.15693 0.16198 0.16296 0.16562 0.17013 0.17645 0.18188 0.18577 0.19454 0.19606 0.20483 0.20641 0.21239 0.21920 0.22641 0.23412 0.24142 0.24742 0.25917 0.26281 0.27146 0.27662 0.28762 0.29065 0.29273 0.29645 0.30364 0.30559 0.31498 0.31531 0.31893 0.32371 0.33239 0.33659 0.33895 0.34311 0.34674 0.35197 0.35579 0.35730 0.36289 0.36732 0.37159 0.37526 0.38143 0.38164 0.38456 0.38872 0.39107 0.40077 0.40465 0.40663 0.41378 0.41887 0.42064 0.42794 0.43349 0.43886 0.44007 0.44713 0.45212 0.46069 0.46319 0.47324 0.47676 0.47763 0.49748 0.51099 0.51938 0.52260 0.53448 0.53718 0.56372 0.57444 0.58508 0.59780 0.61262 0.61890 0.62733 0.63370 0.63731 0.64613 0.65264 0.65345 0.66238 0.67380 0.70929 0.71856 0.72872 0.74407 0.75663 0.77223 0.78827 0.80223 0.80715 0.82929 0.85067 0.86350 0.86739 0.88941 0.90226 0.90843 0.91489 0.92745 0.93719 0.94377 0.95853 0.96949 0.97856 0.98650 1.00344 1.01007 1.02242 1.02518 1.03178 1.04279 1.05551 1.06693 1.08425 1.09642 1.10579 1.11329 1.14333 1.14895 1.17173 1.18853 1.21057 1.21605 1.24021 1.25176 1.26146 1.28680 1.34701 1.35876 1.38515 1.41569 1.47191 1.48284 1.49111 1.62988 1.78607 22.26653 22.34202 22.43671 22.47269 22.53668 22.54407 22.55824 22.57092 22.58218 22.58938 22.59885 22.62926 22.64393 22.67767 22.69959 22.71543 22.71595 22.73703 22.77545 22.77808 22.80124 41.47572 41.55430</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="270">-18.80116 -18.75765 -9.97045 -9.96310 -9.95247 -9.91603 -9.91577 -9.91464 -9.91443 -9.91288 -9.91178 -9.91045 -9.90857 -9.90633 -9.90506 -9.90460 -9.90434 -9.90424 -9.90380 -9.90369 -9.90301 -9.90183 -9.90067 -0.97668 -0.92523 -0.79139 -0.77938 -0.76967 -0.72439 -0.70513 -0.68648 -0.68052 -0.67289 -0.67139 -0.65199 -0.61253 -0.58511 -0.56346 -0.54887 -0.54257 -0.53806 -0.52525 -0.51209 -0.49376 -0.46602 -0.45845 -0.45484 -0.43708 -0.42214 -0.41949 -0.41036 -0.40722 -0.39699 -0.39481 -0.39102 -0.38378 -0.37410 -0.37137 -0.37019 -0.36985 -0.36344 -0.35285 -0.34301 -0.33992 -0.32582 -0.32083 -0.31333 -0.30664 -0.30124 -0.29636 -0.29085 -0.28722 -0.28251 -0.27897 -0.23389 -0.23074 -0.22669 -0.22342 -0.22019 -0.21480 -0.18693 -0.05794 -0.04581 -0.04011 -0.03604 -0.03052 -0.00457 0.02922 0.07238 0.08019 0.08125 0.08757 0.09285 0.09654 0.10003 0.10562 0.11215 0.11871 0.12766 0.13160 0.13354 0.13506 0.14101 0.14650 0.15182 0.15465 0.15693 0.16198 0.16296 0.16562 0.17013 0.17645 0.18188 0.18577 0.19454 0.19606 0.20483 0.20641 0.21239 0.21920 0.22641 0.23412 0.24142 0.24742 0.25917 0.26281 0.27146 0.27662 0.28762 0.29065 0.29273 0.29645 0.30364 0.30559 0.31498 0.31531 0.31893 0.32371 0.33239 0.33659 0.33895 0.34311 0.34674 0.35197 0.35579 0.35730 0.36289 0.36732 0.37159 0.37526 0.38143 0.38164 0.38456 0.38872 0.39107 0.40077 0.40465 0.40663 0.41378 0.41887 0.42064 0.42794 0.43349 0.43886 0.44007 0.44713 0.45212 0.46069 0.46319 0.47324 0.47676 0.47763 0.49748 0.51099 0.51938 0.52260 0.53448 0.53718 0.56372 0.57444 0.58508 0.59780 0.61262 0.61890 0.62733 0.63370 0.63731 0.64613 0.65264 0.65345 0.66238 0.67380 0.70929 0.71856 0.72872 0.74407 0.75663 0.77223 0.78827 0.80223 0.80715 0.82929 0.85067 0.86350 0.86739 0.88941 0.90226 0.90843 0.91489 0.92745 0.93719 0.94377 0.95853 0.96949 0.97856 0.98650 1.00344 1.01007 1.02242 1.02518 1.03178 1.04279 1.05551 1.06693 1.08425 1.09642 1.10579 1.11329 1.14333 1.14895 1.17173 1.18853 1.21057 1.21605 1.24021 1.25176 1.26146 1.28680 1.34701 1.35876 1.38515 1.41569 1.47191 1.48284 1.49111 1.62988 1.78607 22.26653 22.34202 22.43671 22.47269 22.53668 22.54407 22.55824 22.57092 22.58218 22.58938 22.59885 22.62926 22.64393 22.67767 22.69959 22.71543 22.71595 22.73703 22.77545 22.77808 22.80124 41.47572 41.55430</array>
                        <matrix cols="270"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.293717 -0.441934 0.505917 -0.709244 0.342496 0.354043 0.498130 -0.473441 -0.386445 -0.396159 -0.400879 -0.400063 -0.376747 -0.449901 -0.377285 0.353354 -0.365583 -0.390834 -0.221725 -0.225386 -0.249616 -0.274512 -0.337774 0.226520 0.224835 0.230742 0.241741 0.233894 0.235058 0.236653 0.240568 0.231196 0.242198 0.243290 0.246939 0.224654 0.224736 0.227706 0.227744 0.204830 0.206235 0.213583 0.354179</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.19951793e-01 5.31231277e-01 5.58936424e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0674 1.3503 1.4207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2318</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8596 -14.9211 -1.4903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8744 -5.1136 10.9880 -10.8596 -14.9211 -1.4903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">188.0954 28.1675 6.0235 85.2817 126.4046 48.3651 -29.0041 13.5107 7.8437 14.1485</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20207.4331 -1060.0124 -793.4538 -1507.0434 -957.2670 -453.5451 -82.3186 281.8511 -60.9098 -3566.4967 -3047.2776 -303.2828 -143.5221 65.9166 -29.2401</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">-961.3944361</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.739E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.367442,-3.80185,8.169292,-8.0738707,-11.0934684,-1.1080268</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4199518 0.5312313 0.5589364</array>
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               </module>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="1.79181094"
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                        x3="-8.74444935"
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                        id="a43"
                        x3="-7.42240212"
                        y3="-1.87021488"
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="2.65755"
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                        x3="-2.32866"
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                        z3="-1.18737"/>
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                        x3="6.1573"
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                        z3="-0.88102"/>
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                        x3="4.87501"
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                        id="a17"
                        x3="-3.79163"
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                        id="a18"
                        x3="-3.70918"
                        y3="0.24625"
                        z3="-1.2881"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.03391"
                        y3="-0.55017"
                        z3="-1.25123"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.74797"
                        y3="-2.10405"
                        z3="0.12699"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.83316"
                        y3="-1.85482"
                        z3="-0.74663"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.64598"
                        y3="-0.72286"
                        z3="0.82529"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.0556"
                        y3="-0.9253"
                        z3="0.27261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.39394"
                        y3="1.68679"
                        z3="1.4741"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.38794"
                        y3="2.29389"
                        z3="-0.1881"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.20746"
                        y3="1.81761"
                        z3="2.34917"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7342"
                        y3="0.31854"
                        z3="-1.6858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.24136"
                        y3="1.42654"
                        z3="2.18022"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.29348"
                        y3="-0.11524"
                        z3="-1.84686"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.90291"
                        y3="-0.13615"
                        z3="2.15769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.7806"
                        y3="0.8016"
                        z3="-2.08207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.31887"
                        y3="1.50667"
                        z3="-1.27763"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02922"
                        y3="-1.25751"
                        z3="1.16161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3375"
                        y3="-0.54181"
                        z3="2.0127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.23535"
                        y3="0.35111"
                        z3="-2.24195"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.86867"
                        y3="-0.3477"
                        z3="-1.93206"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.58293"
                        y3="-3.11369"
                        z3="0.52048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.51048"
                        y3="-2.66758"
                        z3="-1.03215"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.26015"
                        y3="-1.66738"
                        z3="1.25784"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.62344"
                        y3="0.0784"
                        z3="1.59233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.40673"
                        y3="0.01736"
                        z3="-0.19662"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.74445"
                        y3="-1.19684"
                        z3="1.09018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.4224"
                        y3="-1.87022"
                        z3="-1.37102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 21 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/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-8582.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=000176206-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">000176206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000114 0.000039 0.088309 0.026437</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">-7.554171e-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">1620.2185900331</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-5.822807"
                                 y3="-0.3369"
                                 z3="-0.338507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.107548"
                                 y3="-2.040457"
                                 z3="-0.674222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.65755"
                                 y3="1.109004"
                                 z3="0.341073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.153494"
                                 y3="1.403623"
                                 z3="0.429622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.175389"
                                 y3="0.623626"
                                 z3="0.152969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.639981"
                                 y3="0.367974"
                                 z3="0.05474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.070156"
                                 y3="0.258862"
                                 z3="-0.003151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.791811"
                                 y3="1.395832"
                                 z3="1.425288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.083613"
                                 y3="0.570918"
                                 z3="-0.840012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.403419"
                                 y3="1.161539"
                                 z3="1.334359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.698722"
                                 y3="0.332854"
                                 z3="-0.932409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.403738"
                                 y3="-0.003267"
                                 z3="1.192197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.328655"
                                 y3="0.486681"
                                 z3="-1.187372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.157295"
                                 y3="0.496186"
                                 z3="-0.881016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.875007"
                                 y3="-1.056626"
                                 z3="0.493024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.447707"
                                 y3="-0.122917"
                                 z3="-0.137221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.791632"
                                 y3="-0.247666"
                                 z3="1.111459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.709178"
                                 y3="0.246247"
                                 z3="-1.288096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.033909"
                                 y3="-0.550168"
                                 z3="-1.251228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.747965"
                                 y3="-2.104051"
                                 z3="0.126993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.833162"
                                 y3="-1.854823"
                                 z3="-0.746629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.645983"
                                 y3="-0.722864"
                                 z3="0.825288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.055595"
                                 y3="-0.925295"
                                 z3="0.27261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.39394"
                                 y3="1.686788"
                                 z3="1.474104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.387942"
                                 y3="2.293887"
                                 z3="-0.188104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.207463"
                                 y3="1.817614"
                                 z3="2.349174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.734196"
                                 y3="0.318542"
                                 z3="-1.685797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.241364"
                                 y3="1.426541"
                                 z3="2.180217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.293484"
                                 y3="-0.115242"
                                 z3="-1.846858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.902909"
                                 y3="-0.13615"
                                 z3="2.157686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.780599"
                                 y3="0.801602"
                                 z3="-2.082073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.318869"
                                 y3="1.50667"
                                 z3="-1.277631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.029224"
                                 y3="-1.257508"
                                 z3="1.161608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3375"
                                 y3="-0.541813"
                                 z3="2.012702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.235352"
                                 y3="0.351114"
                                 z3="-2.241954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.868674"
                                 y3="-0.3477"
                                 z3="-1.932062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.582935"
                                 y3="-3.113693"
                                 z3="0.52048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.510476"
                                 y3="-2.667578"
                                 z3="-1.03215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.260151"
                                 y3="-1.667384"
                                 z3="1.257837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.623435"
                                 y3="0.078397"
                                 z3="1.592326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.406732"
                                 y3="0.017357"
                                 z3="-0.196622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.744449"
                                 y3="-1.196844"
                                 z3="1.09018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.422402"
                                 y3="-1.870215"
                                 z3="-1.371018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.869643 0.000000 8.629538 11.262205 0.000000 10.156083 12.783322 1.527249 0.000000 5.749564 8.408373 2.880368 4.407285 0.000000 4.259991 6.939838 4.370341 5.897242 1.489979 0.000000 10.914396 13.393621 2.581066 1.529065 5.260529 6.711274 0.000000 8.005982 10.687064 1.416791 2.562998 2.466774 3.835634 3.752424 0.000000 7.974153 10.521717 1.419120 2.567056 2.468173 3.834960 3.117235 2.428418 0.000000 6.618889 9.312558 2.463835 3.865258 1.421285 2.538238 4.937833 1.410955 2.810654 0.000000 6.582677 9.124125 2.461945 3.864858 1.423609 2.538745 4.469724 2.807757 1.408238 2.431493 0.000000 3.760904 6.337753 5.251495 6.749678 2.537426 1.419490 7.573418 4.428819 4.959423 3.042550 3.775207 0.000000 3.688896 6.328140 5.252206 6.743420 2.540044 1.425204 7.496445 4.962941 4.426722 3.778728 3.041986 2.430645 0.000000 12.021281 14.490102 3.757295 2.560553 6.417807 7.854272 1.417336 5.018551 4.074574 6.201425 5.461258 8.822639 8.491483 0.000000 10.754193 13.071998 3.103250 2.564649 5.333421 6.683311 1.419430 4.048427 3.495392 5.061936 4.626432 7.387729 7.556340 2.437924 0.000000 1.406131 4.166505 7.227107 8.753987 4.346750 2.856772 9.526460 6.609056 6.605563 5.229608 5.227407 2.441204 2.442296 10.649065 9.390528 0.000000 2.497206 5.002988 6.635209 8.143506 3.841232 2.474928 8.945961 5.828757 6.244744 4.431027 4.967663 1.411559 2.822090 10.173712 8.726254 1.416050 0.000000 2.389395 4.995149 6.628255 8.130909 3.834938 2.469737 8.872877 6.240583 5.819160 4.962709 4.423075 2.813945 1.404919 9.878030 8.863301 1.416411 2.451247 0.000000 12.890837 15.225558 4.943763 3.865145 7.437980 8.819575 2.463443 6.199213 5.092285 7.319740 6.404371 9.764149 9.420018 1.414343 2.821307 11.543442 11.084500 10.772630 0.000000 11.714191 13.878805 4.463207 3.864932 6.521274 7.790884 2.461650 5.439293 4.638753 6.378556 5.705760 8.485176 8.583195 2.818664 1.411784 10.389727 9.768278 9.847027 2.442887 0.000000 12.753204 14.942039 5.234797 4.379687 7.488109 8.796429 2.851072 6.379593 5.333962 7.400713 6.515505 9.618089 9.466561 2.449918 2.451169 11.429299 10.905122 10.763299 1.413168 1.415268 0.000000 1.476823 2.474016 9.494521 11.013955 6.643315 5.181093 11.786348 8.720392 8.980698 7.314656 7.625532 4.318459 4.914582 12.973877 11.530612 2.473616 2.907753 3.745716 13.837673 12.490206 13.617621 0.000000 2.388517 1.463822 10.904794 12.430220 8.031881 6.548291 13.181943 10.182716 10.309225 8.777078 8.925978 5.799937 6.076435 14.330307 12.933147 3.718686 4.398207 4.764415 15.170891 13.854564 14.952523 1.527559 0.000000 10.571792 13.221001 2.152358 1.108575 4.873857 6.337355 2.162989 2.618800 3.455128 4.027366 4.612925 7.010291 7.329188 3.173885 2.953009 9.167667 8.418861 8.681326 4.404639 4.244827 4.839883 11.318449 12.777225 0.000000 10.545286 13.234807 2.162922 1.108657 4.871354 6.332770 2.154286 3.185817 2.950176 4.413222 4.243817 7.301306 7.026892 2.615811 3.453564 9.160362 8.663359 8.424142 4.027409 4.614196 4.847973 11.483695 12.861454 1.769616 0.000000 8.737894 11.420380 2.176505 2.764617 3.453535 4.708366 4.019720 1.097375 3.426441 2.171373 3.905073 5.090911 5.903804 5.270813 4.338472 7.364721 6.464245 7.120784 6.470229 5.731727 6.668424 9.335939 10.824326 2.358717 3.379217 0.000000 8.687180 11.141435 2.176903 2.768900 3.455405 4.708008 2.879508 3.424543 1.096496 3.906982 2.170473 5.897862 5.090104 3.520914 3.349839 7.360211 7.122616 6.456041 4.408065 4.270593 4.733611 9.766158 11.036398 3.822541 2.979924 4.336549 0.000000 6.372299 9.057856 3.447750 4.730738 2.181458 2.755784 5.860274 2.169023 3.906327 1.096105 3.430503 2.774238 4.071950 7.153988 5.932115 5.046252 4.068122 5.044603 8.283223 7.249336 8.329628 6.890205 8.380472 4.695995 5.271784 2.485606 5.002768 0.000000 6.303433 8.698211 3.445958 4.731700 2.182905 2.754607 5.133790 3.903238 2.165437 3.429635 1.096004 4.064899 2.769990 5.974192 5.229876 5.040021 5.045528 4.057609 6.780654 6.132113 6.855949 7.460950 8.651904 5.575826 5.031894 5.000593 2.484187 4.345169 0.000000 4.651546 7.081217 5.064413 6.483604 2.753266 2.178452 7.310875 4.066243 5.037707 2.771464 4.066588 1.095745 3.429080 8.637155 7.039781 3.426773 2.162013 3.909252 9.573861 8.156729 9.365245 4.961478 6.483194 6.590956 7.140211 4.555109 6.040021 2.281062 4.567379 0.000000 4.547049 7.077403 5.065896 6.471824 2.757497 2.184897 7.179786 5.041508 4.065472 4.070810 2.772812 3.428842 1.095459 8.034051 7.374363 3.427922 3.917124 2.158295 8.956179 8.366724 9.112458 5.869302 6.921147 7.180173 6.623061 6.047551 4.557824 4.574594 2.279857 4.343949 0.000000 12.316696 14.868346 4.022884 2.759380 6.708336 8.149548 2.177294 5.273738 4.359419 6.475659 5.751789 9.190421 8.707939 1.097491 3.433721 10.948756 10.536018 10.106953 2.177742 3.916147 3.441816 13.322180 14.660932 3.363011 2.352713 5.491271 3.798438 7.416184 6.265771 9.060789 8.169800 0.000000 10.008016 12.299777 2.855722 2.762764 4.715378 6.000603 2.177058 3.480770 3.336919 4.362120 4.243395 6.554163 6.998752 3.431682 1.096680 8.650585 7.885942 8.255010 3.917938 2.177414 3.443867 10.693877 12.122027 2.983211 3.816125 3.766364 3.502677 5.145834 4.930658 6.118808 6.965303 4.339705 0.000000 2.788604 4.866082 7.379042 8.853691 4.705319 3.455132 9.654467 6.455074 7.113848 5.083097 5.899343 2.168570 3.915831 10.935802 9.351189 2.193123 1.093953 3.451245 11.830564 10.378492 11.581088 2.602273 4.123010 9.027447 9.434939 6.965389 8.026705 4.547616 6.043524 2.472411 5.010957 11.339346 8.440299 0.000000 2.572253 4.813657 7.399900 8.866670 4.721569 3.465694 9.571480 7.132096 6.476347 5.913121 5.104932 3.908169 2.183120 10.482381 9.615637 2.167879 3.435230 1.094395 11.348572 10.550183 11.384821 4.046300 4.748316 9.489878 9.074903 8.046051 6.991779 6.055087 4.569895 5.003454 2.500863 10.660995 9.081581 4.348546 0.000000 13.783910 16.114815 5.868981 4.737852 8.366467 9.740333 3.452581 7.158210 5.958470 8.287179 7.271222 10.742536 10.258473 2.178453 3.917354 12.448503 12.051380 11.610948 1.096066 3.438297 2.179210 14.779005 16.086533 5.273982 4.704771 7.420706 5.183376 9.264528 7.579235 10.595028 9.718635 2.503770 5.013973 12.829245 12.128142 0.000000 11.770276 13.784356 5.140159 4.738956 6.874657 8.031777 3.451269 5.960463 5.260471 6.765160 6.151838 8.597261 8.858482 3.914755 2.175647 10.487664 9.820686 10.045074 3.437431 1.096104 2.180226 12.464165 13.815210 5.036638 5.583191 6.249458 4.976265 7.569076 6.524821 8.220953 8.736387 5.012241 2.504094 10.356463 10.771940 4.346295 0.000000 13.553215 15.634707 6.300730 5.475471 8.444469 9.701895 3.946904 7.433265 6.322627 8.412655 7.443959 10.504185 10.333535 3.444320 3.444854 12.258643 11.755368 11.594676 2.181407 2.183488 1.095832 14.409626 15.717523 5.912242 5.922733 7.724781 5.670716 9.336602 7.698256 10.256461 9.973045 4.347935 4.349711 12.416301 12.187723 2.513957 2.514974 0.000000 2.123622 2.699057 9.384784 10.888573 6.594982 5.190000 11.561850 8.616578 8.889846 7.239601 7.564657 4.200657 5.106437 12.784705 11.178091 2.759804 2.851423 4.080591 13.574815 12.069148 13.247183 1.108189 2.178299 11.171701 11.452698 9.221535 9.669910 6.830004 7.416091 4.705312 6.108787 13.218735 10.297985 2.352301 4.519146 14.544439 11.953836 13.995521 0.000000 2.131101 3.439386 9.421490 10.920179 6.629202 5.223298 11.803312 8.519384 9.053813 7.114522 7.749388 4.239412 5.132110 13.024555 11.606503 2.786692 2.890789 4.100963 13.964381 12.647601 13.794494 1.109448 2.190920 11.134786 11.372280 9.032301 9.918116 6.549346 7.727176 4.759100 6.121870 13.333411 10.744734 2.405592 4.525375 14.920593 12.662297 14.635426 1.814279 0.000000 2.611953 2.133591 11.130999 12.652003 8.261040 6.780489 13.480440 10.418304 10.524624 9.015088 9.140581 6.161589 6.176153 14.587959 13.342925 3.961955 4.804213 4.828118 15.487016 14.316443 15.364307 2.166210 1.109986 13.016740 12.995628 11.062691 11.244049 8.620232 8.856332 6.918529 6.933657 14.840147 12.574700 4.663950 4.657809 16.371740 14.353693 16.163678 3.092186 2.526699 0.000000 3.364022 2.056803 11.656915 13.174054 8.810293 7.348078 13.934051 10.855738 11.139908 9.450137 9.777746 6.452879 7.013124 15.126597 13.633262 4.595849 5.042994 5.752622 15.964240 14.552691 15.699324 2.167576 1.103032 13.456597 13.648403 11.428753 11.906374 8.965087 9.564533 7.005092 7.908994 15.486093 12.774017 4.549869 5.816463 16.907124 14.466264 16.458734 2.534019 2.525290 1.801165 0.000000 2.444553 0.991933 10.649527 12.163950 7.814152 6.362285 12.746295 10.167994 9.828806 8.817827 8.426063 5.936544 5.615598 13.793046 12.464463 3.663894 4.688054 4.274847 14.516949 13.257348 14.269240 2.596729 1.998830 12.663843 12.578683 10.962400 10.394529 8.662977 7.927247 6.776691 6.282845 14.150428 11.744332 4.767686 3.981221 15.376925 13.200863 14.957990 2.881466 3.635498 2.431263 2.873801 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H20O2</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="-5.631655"
                                 y3="0.26167"
                                 z3="0.374682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.966917"
                                 y3="1.856152"
                                 z3="-0.11423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.875886"
                                 y3="-1.172967"
                                 z3="0.194493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.3788"
                                 y3="-1.444091"
                                 z3="0.209781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.032836"
                                 y3="-0.711523"
                                 z3="0.22002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.437128"
                                 y3="-0.468405"
                                 z3="0.231661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.26426"
                                 y3="-0.222063"
                                 z3="-0.036483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.994841"
                                 y3="-1.988291"
                                 z3="-0.558038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311984"
                                 y3="-0.11854"
                                 z3="0.958758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.601591"
                                 y3="-1.765868"
                                 z3="-0.544785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.922133"
                                 y3="0.107939"
                                 z3="0.971217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.241072"
                                 y3="-0.74301"
                                 z3="-0.905537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.090731"
                                 y3="0.050137"
                                 z3="1.387136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.380195"
                                 y3="0.041302"
                                 z3="0.796687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.010274"
                                 y3="0.652825"
                                 z3="-1.124987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.255092"
                                 y3="0.000209"
                                 z3="0.256713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.634433"
                                 y3="-0.517082"
                                 z3="-0.90621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.476101"
                                 y3="0.282979"
                                 z3="1.405379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.227637"
                                 y3="1.146063"
                                 z3="0.54827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.853924"
                                 y3="1.756308"
                                 z3="-1.377401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.96824"
                                 y3="2.007236"
                                 z3="-0.541747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.496129"
                                 y3="-0.014789"
                                 z3="-0.790334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.898218"
                                 y3="0.415253"
                                 z3="-0.362963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.603742"
                                 y3="-2.215733"
                                 z3="-0.553703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.659823"
                                 y3="-1.890562"
                                 z3="1.184877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.402706"
                                 y3="-2.814461"
                                 z3="-1.154126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.973509"
                                 y3="0.541651"
                                 z3="1.532201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.05369"
                                 y3="-2.436849"
                                 z3="-1.112092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.523504"
                                 y3="0.952121"
                                 z3="1.545391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.768921"
                                 y3="-1.111772"
                                 z3="-1.823004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.510198"
                                 y3="0.245465"
                                 z3="2.295353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.58733"
                                 y3="-0.622631"
                                 z3="1.645671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.141858"
                                 y3="0.469237"
                                 z3="-1.769081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.212198"
                                 y3="-0.733573"
                                 z3="-1.809567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.974856"
                                 y3="0.669443"
                                 z3="2.299577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.085399"
                                 y3="1.33433"
                                 z3="1.204136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.643442"
                                 y3="2.421049"
                                 z3="-2.223133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.622849"
                                 y3="2.864252"
                                 z3="-0.736319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.154887"
                                 y3="0.584123"
                                 z3="-1.658056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.463643"
                                 y3="-1.094582"
                                 z3="-1.043052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.203972"
                                 y3="-0.162714"
                                 z3="0.533997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.615995"
                                 y3="0.219364"
                                 z3="-1.177275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.259397"
                                 y3="2.077531"
                                 z3="0.544813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H20O2/c22-14-15-23-21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-17-4-2-1-3-5-17/h1-13,22H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,8,9,10,11,12,13,17,18,23,22,4,7,3,5,6,16,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3/rA:43OOC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4;s3;s3;s5s8;s5s9;s6;s6;s7;s7;s1;s12s16;s13s16;s14;s15;s19s20;s1;s2s22;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8892130 0.0679825 0.0666206</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= 15931 NPrTT= 81546 LenC2= 12024 LenP2D= 37731.</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= 270 RedAO= T EigKep= 5.63D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43.</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">-961.070306926726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.177493561012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107186634286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.363916876248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186423315236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.381245077447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017328201199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.391835503095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010590425648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394337119863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002501616768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394397417108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060297245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394414515498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017098389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394370133383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044382115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394370500191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394370710205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394371078912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394371109780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394371110235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394371110541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.394371110570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-961.394371111</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.564199716084e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.477169062050e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.939136129298e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=679441549.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241024 IEndB=      241024 NGot=   939524096 MDV=   270033668</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270033668 LenY=   269960327</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523392 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=679213377.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 7.52D+02 2.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.57D+02 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 5.66D-01 6.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 3.11D-04 1.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.61D-08 1.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.77D-12 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.28D-15 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 616 with 132 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 249.34 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">394.929 4.724 173.895 22.496 13.436 179.194</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">604.463 -0.648 332.780 55.348 49.239 372.390</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">PT3685.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T23:07:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.80116 -18.75765 -9.97043 -9.96311 -9.95247 -9.91603 -9.91577 -9.91464 -9.91443 -9.91287 -9.91178 -9.91044 -9.90856 -9.90633 -9.90505 -9.90460 -9.90433 -9.90424 -9.90379 -9.90368 -9.90300 -9.90182 -9.90066 -0.97668 -0.92523 -0.79138 -0.77937 -0.76966 -0.72439 -0.70513 -0.68647 -0.68052 -0.67288 -0.67140 -0.65199 -0.61253 -0.58511 -0.56346 -0.54887 -0.54257 -0.53805 -0.52525 -0.51208 -0.49376 -0.46601 -0.45844 -0.45482 -0.43708 -0.42214 -0.41949 -0.41036 -0.40721 -0.39698 -0.39481 -0.39102 -0.38378 -0.37410 -0.37139 -0.37019 -0.36985 -0.36344 -0.35285 -0.34301 -0.33992 -0.32581 -0.32082 -0.31333 -0.30664 -0.30124 -0.29636 -0.29085 -0.28722 -0.28251 -0.27897 -0.23388 -0.23074 -0.22669 -0.22342 -0.22019 -0.21481 -0.18693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05793 -0.04580 -0.04011 -0.03604 -0.03052 -0.00457 0.02923 0.07238 0.08020 0.08125 0.08757 0.09286 0.09655 0.10006 0.10562 0.11215 0.11871 0.12766 0.13160 0.13354 0.13506 0.14102 0.14650 0.15181 0.15466 0.15693 0.16197 0.16296 0.16562 0.17013 0.17646 0.18188 0.18577 0.19454 0.19607 0.20484 0.20642 0.21240 0.21920 0.22642 0.23413 0.24142 0.24743 0.25917 0.26277 0.27147 0.27663 0.28765 0.29066 0.29275 0.29644 0.30364 0.30560 0.31498 0.31531 0.31893 0.32371 0.33241 0.33659 0.33894 0.34313 0.34676 0.35200 0.35580 0.35729 0.36290 0.36732 0.37158 0.37527 0.38144 0.38166 0.38457 0.38873 0.39107 0.40087 0.40467 0.40663 0.41379 0.41887 0.42067 0.42798 0.43352 0.43888 0.44008 0.44718 0.45213 0.46068 0.46319 0.47324 0.47676 0.47763 0.49747 0.51099 0.51938 0.52261 0.53450 0.53718 0.56372 0.57443 0.58510 0.59781 0.61263 0.61889 0.62735 0.63366 0.63731 0.64613 0.65266 0.65347 0.66238 0.67375 0.70928 0.71857 0.72873 0.74404 0.75664 0.77224 0.78827 0.80222 0.80714 0.82926 0.85067 0.86350 0.86737 0.88941 0.90224 0.90841 0.91490 0.92745 0.93718 0.94377 0.95852 0.96950 0.97854 0.98650 1.00344 1.01008 1.02240 1.02519 1.03176 1.04276 1.05550 1.06692 1.08426 1.09642 1.10581 1.11328 1.14334 1.14893 1.17175 1.18853 1.21056 1.21603 1.24021 1.25176 1.26148 1.28679 1.34701 1.35876 1.38513 1.41569 1.47190 1.48287 1.49109 1.62988 1.78610 22.26654 22.34203 22.43672 22.47268 22.53668 22.54407 22.55825 22.57093 22.58219 22.58937 22.59886 22.62927 22.64393 22.67768 22.69960 22.71544 22.71596 22.73703 22.77545 22.77809 22.80125 41.47571 41.55431</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.293755 -0.441930 0.505865 -0.709158 0.342374 0.353692 0.498022 -0.473546 -0.386404 -0.396131 -0.400802 -0.399863 -0.376557 -0.449996 -0.377071 0.353692 -0.365687 -0.390858 -0.221752 -0.225391 -0.249574 -0.274662 -0.337719 0.226506 0.224832 0.230770 0.241753 0.233905 0.235056 0.236615 0.240525 0.231195 0.242181 0.243272 0.246952 0.224642 0.224743 0.227672 0.227778 0.204846 0.206217 0.213569 0.354180</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">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="23">-0.293755 -0.087750 0.505865 -0.257820 0.342374 0.353692 0.498022 -0.242776 -0.144651 -0.162225 -0.165747 -0.163247 -0.136031 -0.218801 -0.134890 0.353692 -0.122415 -0.143906 0.002890 -0.000648 -0.021902 0.157962 0.082067</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">4.25011692e-01 -7.34028334e-01 -2.26751156e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.94928823e+02 4.72394430e+00 1.73894834e+02 2.24955327e+01 1.34359495e+01 1.79193939e+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">-19.7568 -0.0007 -0.0003 0.0012 2.6612 3.5346 16.3676 21.6814 28.1583</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">5.1910 21.6042 26.9268 41.5237 52.8385 63.7922 80.3119 83.2573 115.5116 151.7623 165.8228 195.7483 224.2276 245.9361 286.1892 314.5804 331.4530 381.3544 400.4181 404.5662 408.9993 416.0685 433.3968 451.8416 464.1604 480.4100 504.9849 546.9548 570.5562 608.8094 615.6498 628.2347 641.1725 678.7518 704.7855 720.9182 737.1115 744.0569 778.5084 797.5542 812.8709 823.9932 833.0533 848.5154 850.7799 855.5195 876.9697 894.9252 908.3838 938.5978 947.8668 960.7747 966.2815 975.0768 977.6459 988.1948 990.9090 994.1976 995.0341 1009.9620 1025.5458 1027.8992 1050.0748 1081.0617 1089.5040 1121.4435 1121.6348 1171.1106 1180.6870 1183.1464 1188.7794 1190.3536 1196.6988 1202.3428 1215.8472 1222.0654 1231.9992 1285.7362 1292.2888 1303.8840 1312.0654 1334.5072 1335.0350 1352.1522 1363.9533 1375.2255 1381.1758 1385.9030 1415.1537 1423.2354 1438.8503 1457.1089 1458.8692 1461.2475 1483.3186 1488.8076 1523.9182 1564.7323 1582.9802 1592.6439 1612.9559 1619.8162 1624.8564 2965.7246 2968.2993 2975.9959 3014.0413 3036.9886 3082.5791 3113.4590 3114.9134 3120.1945 3122.0362 3133.2278 3134.7383 3137.8655 3141.0949 3143.7934 3148.0081 3161.8368 3162.2176 3166.3182 3553.3415</array>
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               <property>
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         </module>
      </module>
   </module>
</module>
