<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223404</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.21877"
                        y3="0.36008"
                        z3="2.2410"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1903"
                        y3="1.91707"
                        z3="-2.23702"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.77931"
                        y3="2.39283"
                        z3="-0.43306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6293"
                        y3="2.91554"
                        z3="0.44016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.87092"
                        y3="1.71931"
                        z3="0.40483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5947"
                        y3="3.29834"
                        z3="-0.39807"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36488"
                        y3="0.43504"
                        z3="1.03735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23081"
                        y3="2.07458"
                        z3="-1.03316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0316"
                        y3="-0.71072"
                        z3="0.14281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87726"
                        y3="1.06965"
                        z3="-0.14083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5930"
                        y3="-0.85898"
                        z3="-1.13446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3589"
                        y3="1.39384"
                        z3="1.13648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12459"
                        y3="-1.67516"
                        z3="0.61201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.00896"
                        y3="-0.24694"
                        z3="-0.61222"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.33254"
                        y3="-2.90829"
                        z3="-1.46544"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.07778"
                        y3="-0.90278"
                        z3="1.46315"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24928"
                        y3="-1.94877"
                        z3="-1.93227"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.95618"
                        y3="0.41792"
                        z3="1.93217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7725"
                        y3="-2.76359"
                        z3="-0.18656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.59972"
                        y3="-1.22828"
                        z3="0.18423"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.96465"
                        y3="-4.06532"
                        z3="-2.33419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.70997"
                        y3="-1.94118"
                        z3="2.32966"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.39066"
                        y3="1.68136"
                        z3="-1.19237"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.22092"
                        y3="3.22743"
                        z3="-1.01231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.34714"
                        y3="2.1539"
                        z3="1.19784"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.96845"
                        y3="3.7955"
                        z3="1.02132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.21646"
                        y3="2.40447"
                        z3="1.20836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.76492"
                        y3="1.51785"
                        z3="-0.21595"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.33403"
                        y3="3.83946"
                        z3="0.22303"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.30402"
                        y3="4.01012"
                        z3="-1.20017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.30547"
                        y3="-0.12321"
                        z3="-1.50948"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.27189"
                        y3="2.41371"
                        z3="1.51318"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.69684"
                        y3="-1.56238"
                        z3="1.61282"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.64209"
                        y3="-0.49403"
                        z3="-1.61305"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.68872"
                        y3="-2.05631"
                        z3="-2.92188"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.32676"
                        y3="0.67729"
                        z3="2.92181"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.06436"
                        y3="-3.49974"
                        z3="0.18747"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.68985"
                        y3="-2.24513"
                        z3="-0.19147"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.85394"
                        y3="-4.63497"
                        z3="-2.64182"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.28604"
                        y3="-4.77306"
                        z3="-1.84065"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4646"
                        y3="-3.72716"
                        z3="-3.25438"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.79814"
                        y3="-2.91686"
                        z3="1.83443"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.12738"
                        y3="-2.09802"
                        z3="3.25006"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.72369"
                        y3="-1.64464"
                        z3="2.63696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C20H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/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-4442.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=000223404.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000223404</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 8 4 5 23 24 6 25 26 7 27 28 8 29 30 9 10 11 13 12 14 17 31 18 32 19 33 20 34 17 19 21 18 20 22 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2148 1.2148 1.5357 1.5321 1.1108 1.1077 1.5321 1.1108 1.1077 1.5184 1.1111 1.1069 1.5184 1.1069 1.1111 1.4913 1.4913 1.4031 1.4046 1.4031 1.4046 1.3937 1.0907 1.3937 1.0907 1.3951 1.0942 1.3951 1.0942 1.4068 1.4036 1.4929 1.4068 1.4036 1.4929 1.0881 1.0881 1.0878 1.0878 1.1 1.0977 1.1005 1.0977 1.1005 1.1</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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 1 1 5 2 2 6 7 7 11 8 8 12 9 9 17 10 10 18 9 9 19 10 10 20 17 17 19 18 18 20 11 11 15 12 12 16 13 13 15 14 14 16 15 15 15 39 39 40 16 16 16 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 9 9 6 10 10 11 13 13 12 14 14 17 31 31 18 32 32 19 33 33 20 34 34 19 21 21 20 22 22 15 35 35 16 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">111.8527 110.1638 109.8421 109.9727 109.4597 105.3445 111.8522 110.1641 109.8422 109.9728 109.4604 105.3436 111.2348 110.2435 110.4118 108.902 110.4174 105.4651 111.2328 110.4121 110.2441 110.4187 108.9023 105.4646 120.3333 121.3348 118.322 120.3335 121.335 118.3215 122.5356 118.1291 119.3344 122.5354 118.1293 119.3345 120.3368 120.2051 119.4577 120.3368 120.2051 119.4577 120.4935 119.1552 120.3513 120.4934 119.1551 120.3515 119.4757 119.7418 120.7824 119.4757 119.7416 120.7825 120.272 119.8884 119.8393 120.2719 119.8883 119.8394 120.0842 119.6991 120.2166 120.0842 119.6994 120.2163 111.3998 112.9785 111.1243 106.956 107.0155 107.0464 112.9785 111.1234 111.4007 107.0465 106.9558 107.0156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 1 1 5 5 2 2 6 6 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 9 1 9 1 9 2 10 2 10 2 10 11 13 11 13 12 14 12 14 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 15 35 15 35 16 36 16 36 15 37 15 37 16 38 16 38 11 35 11 35 13 37 13 37 39 40 41 39 40 41 12 36 12 36 14 38 14 38 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-167.1013 -44.4646 71.1418 -44.4647 78.172 -166.2215 71.1426 -166.2207 -50.6143 67.3349 -53.5778 -169.7126 -55.4105 -176.3232 67.542 -170.6893 68.398 -47.7368 67.3445 -169.7025 -53.5676 -55.4011 67.5519 -176.3132 -170.6793 -47.7263 68.4085 -111.9245 66.9428 9.7725 -171.3602 125.1263 -56.0064 -111.9134 66.9527 125.1374 -55.9965 9.7833 -171.3506 -157.2165 22.4476 23.9281 -156.4078 -157.2134 22.4504 23.9324 -156.4038 179.9685 0.1962 0.3083 -179.464 179.6663 -0.3323 -0.6585 179.3428 179.968 0.1955 0.3081 -179.4644 179.6667 -0.3316 -0.6584 179.3432 0.2015 179.9709 179.9755 -0.2551 0.2019 179.9718 179.976 -0.2541 0.4966 -179.6418 -179.5047 0.3569 0.4965 -179.6421 -179.5051 0.3563 -0.3657 179.8648 179.5221 -0.2474 0.0173 -179.8435 -179.8693 0.2698 56.3941 176.8187 -62.8382 -123.7195 -3.295 117.0481 -0.3661 179.8639 179.5211 -0.2489 0.0176 -179.8431 -179.8684 0.2709 176.8059 -62.8515 56.3809 -3.3085 117.0342 -123.7334</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 14098 LenP2D= 44721.</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= 264 RedAO= T EigKep= 6.83D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 32 out of a maximum of 240</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="126">0.00001 0.00174 0.00247 0.00359 0.00436 0.00554 0.00771 0.00976 0.01253 0.01565 0.01711 0.01828 0.01863 0.01971 0.02035 0.02058 0.02077 0.02080 0.02092 0.02107 0.02110 0.02113 0.02121 0.02170 0.02228 0.02508 0.02578 0.03407 0.03481 0.03714 0.04076 0.04492 0.04719 0.04827 0.05074 0.05345 0.05458 0.07041 0.07148 0.07327 0.07409 0.08502 0.08754 0.09199 0.09510 0.12153 0.12282 0.12988 0.13137 0.14944 0.15453 0.15687 0.15911 0.15935 0.15991 0.16001 0.16003 0.16007 0.16009 0.16049 0.16073 0.16131 0.16311 0.20101 0.21246 0.22043 0.22101 0.22640 0.22800 0.22968 0.23063 0.24007 0.24127 0.24485 0.24837 0.25000 0.25021 0.25268 0.25466 0.27151 0.28641 0.29420 0.29747 0.30328 0.30766 0.31012 0.32263 0.32516 0.32565 0.32810 0.32929 0.32968 0.33103 0.33153 0.33288 0.33589 0.33618 0.33705 0.33719 0.33793 0.33952 0.34310 0.34330 0.34449 0.34663 0.34880 0.35014 0.35035 0.35067 0.35194 0.36625 0.38955 0.41292 0.41366 0.41716 0.42717 0.44191 0.44760 0.45127 0.45457 0.46100 0.46574 0.48655 0.50418 0.84610 0.97717</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.03230280D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00203199 0.00000389 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000373 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">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 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">2.40054 2.40056 2.91951 2.94734 2.08998 2.09321 2.94776 2.09023 2.09325 2.89023 2.08789 2.08975 2.89010 2.08977 2.08785 2.83902 2.83898 2.68497 2.68857 2.68562 2.68789 2.66491 2.06903 2.66416 2.06904 2.65568 2.06978 2.65661 2.06977 2.68113 2.68807 2.86707 2.68205 2.68723 2.86689 2.07200 2.07222 2.07286 2.07268 2.08532 2.08739 2.09303 2.08659 2.09328 2.08600 1.96910 1.92112 1.90444 1.92159 1.88913 1.85455 1.97007 1.92103 1.90458 1.92142 1.88791 1.85487 1.96223 1.90611 1.90450 1.87070 1.93397 1.88439 1.96110 1.90405 1.90687 1.93527 1.87054 1.88410 2.09308 2.10185 2.08782 2.09255 2.10187 2.08825 2.14832 2.06796 2.06690 2.14850 2.06783 2.06685 2.10420 2.10192 2.07705 2.10423 2.10192 2.07701 2.10791 2.05685 2.11842 2.10797 2.05685 2.11836 2.06153 2.11275 2.10878 2.06149 2.11042 2.11112 2.11394 2.08698 2.08227 2.11397 2.08710 2.08211 2.11188 2.09009 2.08122 2.11184 2.08997 2.08137 1.94849 1.94628 1.93358 1.88883 1.87419 1.86902 1.94789 1.93291 1.94774 1.87090 1.88906 1.87187 3.06594 -1.06285 0.96631 -1.06325 1.09115 3.12031 0.96549 3.11989 -1.13414 1.11009 -0.96396 -3.02015 -1.04365 -3.11770 1.10930 -3.06390 1.14523 -0.91095 1.09263 -3.03703 -0.98102 -1.06156 1.09197 -3.13520 -3.08141 -0.92789 1.12813 -1.73024 1.37960 0.36445 -2.80890 2.41656 -0.75679 -1.72974 1.37734 2.41748 -0.75862 0.36511 -2.81099 -3.11547 0.02169 0.05804 -3.08799 -3.09940 0.03785 0.07689 -3.06904 3.13782 0.00174 0.00066 -3.13542 -3.13760 -0.00158 -0.00023 3.13579 3.13778 0.00283 0.00052 -3.13443 -3.13883 -0.00228 -0.00137 3.13518 0.00254 -3.13956 3.13869 -0.00340 0.00389 -3.13852 3.13894 -0.00347 -0.00340 3.13628 -3.13922 0.00046 -0.00216 3.13742 -3.13854 0.00105 -0.00600 3.13609 3.11873 -0.02236 0.00643 -3.13326 -3.11835 0.02515 0.36954 2.48485 -1.71839 -2.78937 -0.67406 1.40589 -0.00726 3.13515 3.11522 -0.02556 0.00640 -3.13319 -3.11607 0.02752 2.60592 -1.59434 0.48972 -0.55534 1.52759 -2.67154</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">0.000019 0.000005 0.013434 0.002032</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.500119e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 8 4 5 23 24 6 25 26 7 27 28 8 29 30 9 10 11 13 12 14 17 31 18 32 19 33 20 34 17 19 21 18 20 22 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2703 1.2703 1.5449 1.5597 1.106 1.1077 1.5599 1.1061 1.1077 1.5294 1.1049 1.1058 1.5294 1.1059 1.1048 1.5023 1.5023 1.4208 1.4227 1.4212 1.4224 1.4102 1.0949 1.4098 1.0949 1.4053 1.0953 1.4058 1.0953 1.4188 1.4225 1.5172 1.4193 1.422 1.5171 1.0965 1.0966 1.0969 1.0968 1.1035 1.1046 1.1076 1.1042 1.1077 1.1039</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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 1 1 5 2 2 6 7 7 11 8 8 12 9 9 17 10 10 18 9 9 19 10 10 20 17 17 19 18 18 20 11 11 15 12 12 16 13 13 15 14 14 16 15 15 15 39 39 40 16 16 16 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 9 9 6 10 10 11 13 13 12 14 14 17 31 31 18 32 32 19 33 33 20 34 34 19 21 21 20 22 22 15 35 35 16 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">112.821 110.0723 109.1164 110.0993 108.2392 106.2576 112.8766 110.0671 109.1242 110.0891 108.1694 106.2763 112.4274 109.2123 109.1196 107.1834 110.808 107.9677 112.363 109.0941 109.2558 110.8828 107.1738 107.9511 119.9244 120.4271 119.6233 119.8941 120.4283 119.6478 123.0895 118.4853 118.4247 123.0999 118.4781 118.4216 120.5617 120.4312 119.0063 120.5636 120.4314 119.004 120.7743 117.8486 121.3763 120.7779 117.8486 121.3729 118.1169 121.0519 120.824 118.1147 120.918 120.958 121.1198 119.575 119.3052 121.1215 119.5822 119.2963 121.0016 119.7534 119.2449 120.9994 119.7466 119.2539 111.6404 111.5139 110.7859 108.2222 107.3829 107.0869 111.6057 110.7477 111.5974 107.1946 108.2352 107.2503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 1 1 5 5 2 2 6 6 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 9 1 9 1 9 2 10 2 10 2 10 11 13 11 13 12 14 12 14 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 15 35 15 35 16 36 16 36 15 37 15 37 16 38 16 38 11 35 11 35 13 37 13 37 39 40 41 39 40 41 12 36 12 36 14 38 14 38 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">175.6652 -60.897 55.3653 -60.9197 62.518 178.7804 55.3185 178.7563 -64.9813 63.6034 -55.2311 -173.0418 -59.7967 -178.6312 63.5581 -175.5484 65.6171 -52.1936 62.6029 -174.0092 -56.2083 -60.8227 62.5652 -179.6338 -176.5519 -53.164 64.637 -99.1356 79.0451 20.8815 -160.9378 138.4585 -43.3609 -99.1069 78.9158 138.5115 -43.4657 20.9193 -161.058 -178.5032 1.2426 3.3255 -176.9288 -177.5827 2.1689 4.4052 -175.8432 179.7838 0.0997 0.0379 -179.6462 -179.7711 -0.0903 -0.0133 179.6675 179.7817 0.162 0.03 -179.5897 -179.842 -0.1309 -0.0786 179.6325 0.1454 -179.8834 179.8339 -0.195 0.2228 -179.8239 179.8479 -0.1988 -0.1946 179.6955 -179.8639 0.0261 -0.124 179.7609 -179.8249 0.06 -0.3439 179.6849 178.6903 -1.281 0.3682 -179.5223 -178.6682 1.4412 21.1729 142.3712 -98.4563 -159.8191 -38.6208 80.5517 -0.416 179.6306 178.4888 -1.4647 0.3667 -179.5188 -178.5376 1.5769 149.3079 -91.3491 28.0587 -31.8186 87.5244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="2.218766"
                                 y3="0.360075"
                                 z3="2.240998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1903"
                                 y3="1.917067"
                                 z3="-2.23702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.779308"
                                 y3="2.392833"
                                 z3="-0.433062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6293"
                                 y3="2.915544"
                                 z3="0.440161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.870916"
                                 y3="1.719314"
                                 z3="0.404825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.594699"
                                 y3="3.298336"
                                 z3="-0.398065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.364875"
                                 y3="0.435038"
                                 z3="1.037352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.230807"
                                 y3="2.074583"
                                 z3="-1.03316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0316"
                                 y3="-0.710717"
                                 z3="0.142812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.877256"
                                 y3="1.069651"
                                 z3="-0.14083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.593003"
                                 y3="-0.858984"
                                 z3="-1.134462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.358896"
                                 y3="1.393841"
                                 z3="1.136475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.124588"
                                 y3="-1.675161"
                                 z3="0.612007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.008959"
                                 y3="-0.246943"
                                 z3="-0.612216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.332541"
                                 y3="-2.908286"
                                 z3="-1.465442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.077779"
                                 y3="-0.902775"
                                 z3="1.463151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.24928"
                                 y3="-1.948774"
                                 z3="-1.932272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.956182"
                                 y3="0.417923"
                                 z3="1.932167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.772503"
                                 y3="-2.763587"
                                 z3="-0.186563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.599724"
                                 y3="-1.228275"
                                 z3="0.184234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.96465"
                                 y3="-4.065316"
                                 z3="-2.334193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.709974"
                                 y3="-1.941177"
                                 z3="2.329661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.390655"
                                 y3="1.681364"
                                 z3="-1.192365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.220916"
                                 y3="3.227431"
                                 z3="-1.012308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.347138"
                                 y3="2.153904"
                                 z3="1.197836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.968454"
                                 y3="3.795502"
                                 z3="1.021316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.216457"
                                 y3="2.404467"
                                 z3="1.208361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.764918"
                                 y3="1.517847"
                                 z3="-0.215952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.334033"
                                 y3="3.839458"
                                 z3="0.223031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.304024"
                                 y3="4.010121"
                                 z3="-1.200171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.305468"
                                 y3="-0.123212"
                                 z3="-1.509482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.271893"
                                 y3="2.41371"
                                 z3="1.513179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.696838"
                                 y3="-1.562375"
                                 z3="1.612818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.642086"
                                 y3="-0.494029"
                                 z3="-1.613049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.688717"
                                 y3="-2.056314"
                                 z3="-2.92188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.326763"
                                 y3="0.677293"
                                 z3="2.921809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.064362"
                                 y3="-3.499738"
                                 z3="0.187468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.689853"
                                 y3="-2.245133"
                                 z3="-0.191474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.853943"
                                 y3="-4.634966"
                                 z3="-2.641823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.286041"
                                 y3="-4.773057"
                                 z3="-1.840649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.464599"
                                 y3="-3.727159"
                                 z3="-3.254376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.798136"
                                 y3="-2.916862"
                                 z3="1.834428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.127385"
                                 y3="-2.098023"
                                 z3="3.25006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.723685"
                                 y3="-1.644639"
                                 z3="2.636961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.839401 0.000000 3.387599 3.507020 0.000000 3.507112 3.387506 1.535664 0.000000 2.375787 4.848910 1.532087 2.541074 0.000000 4.849084 2.375795 2.541076 1.532099 3.892098 0.000000 1.214797 5.055412 2.517532 3.085736 1.518398 4.360960 0.000000 5.055611 1.214797 3.085805 2.517516 4.360980 1.518404 4.461396 0.000000 2.363051 4.790562 3.166592 3.899312 2.584212 4.823121 1.491318 4.447933 0.000000 4.791033 2.363056 3.899573 3.166654 4.823374 2.584213 4.448204 1.491321 4.304569 0.000000 3.608308 4.820319 3.424672 4.536808 3.015669 5.290277 2.538368 4.820539 1.403063 4.968919 0.000000 4.821165 3.608303 4.537198 3.424872 5.290763 3.015677 4.821114 2.538368 4.969204 1.403062 5.895225 0.000000 2.827193 5.136123 4.250812 4.620543 3.822963 5.358345 2.484385 4.723880 1.404623 4.136644 2.423333 4.672098 0.000000 5.136435 2.827212 4.620766 4.250792 5.358518 3.822956 4.724045 2.484391 4.136577 1.404625 4.671765 2.423334 3.654811 0.000000 5.020486 5.499463 5.419158 6.167890 5.222947 6.586023 4.302035 5.620196 2.811490 5.280282 2.428570 6.237385 2.424796 4.356187 0.000000 5.500293 5.020493 6.168302 5.419271 6.586530 5.222944 5.620812 4.302038 5.280714 2.811490 6.237570 2.428571 4.356709 2.424797 5.661241 0.000000 4.769476 5.183465 4.617148 5.649280 4.393555 6.162319 3.809802 5.395073 2.426138 5.417421 1.393660 6.467269 2.795202 4.771936 1.406771 6.403169 0.000000 5.184478 4.769475 5.649729 4.617345 6.162910 4.393559 5.395798 3.809804 5.417895 2.426138 6.467469 1.393661 4.772474 2.795204 6.403168 1.406771 6.901592 0.000000 4.212125 5.474074 5.259571 5.715402 4.984925 6.217788 3.776879 5.304514 2.430656 4.660153 2.800044 5.370316 1.395116 3.775077 1.403607 4.583541 2.427404 5.339861 0.000000 5.474576 4.212140 5.715715 5.259594 6.218106 4.984918 5.304872 3.776884 4.660337 2.430656 5.370265 2.800045 3.775341 1.395116 4.583293 1.403608 5.339621 2.427406 3.723787 0.000000 6.487624 6.359415 6.781272 7.519435 6.678174 7.771971 5.794923 6.649141 4.304332 6.265394 3.790970 7.272819 3.797172 5.136879 1.492913 6.384569 2.508299 7.326267 2.518677 5.205385 0.000000 6.360313 6.487633 7.519874 6.781390 7.772535 6.678168 6.649831 5.794926 6.265941 4.304331 7.273157 3.790969 5.137518 3.797173 6.384752 1.492913 7.326448 2.508298 5.205799 2.518678 6.936542 0.000000 3.770882 2.794314 1.110757 2.183576 2.177987 2.680884 2.733875 2.655566 2.813460 3.486999 2.811114 4.423268 3.820054 3.951242 4.598134 5.804864 3.802973 5.500361 4.599058 5.126807 5.874486 7.179407 0.000000 4.336558 3.854007 1.107744 2.177196 2.169143 2.882709 3.466885 3.639215 4.108425 4.712802 4.105138 5.380892 5.279748 5.488460 6.216234 7.159795 5.257398 6.585257 6.218686 6.672601 7.517296 8.547439 1.764108 0.000000 2.794459 3.770682 2.183581 1.110758 2.680894 2.177999 2.655469 2.733779 3.486623 2.813460 4.422784 2.811420 3.950869 3.819888 5.804295 4.598232 5.499790 3.803261 5.126326 4.598969 7.178805 5.874596 2.650525 3.090023 0.000000 3.853967 4.336530 2.177195 1.107742 2.882703 2.169162 3.639089 3.466869 4.712543 4.108395 5.380593 4.105179 5.488175 5.279657 7.159420 6.216191 6.584900 5.257419 6.672257 6.218596 8.547041 7.517243 3.090019 2.454993 1.764097 0.000000 2.498252 5.614955 2.181697 2.746764 1.111082 4.231373 2.152461 4.991132 3.499093 5.435804 4.065418 5.666665 4.623302 6.135915 6.238887 7.114786 5.454330 6.524701 5.884514 6.933514 7.712225 8.253326 3.101599 2.568996 2.880258 2.650185 0.000000 3.125320 5.366403 2.180684 3.495160 1.106884 4.712703 2.168725 5.092647 2.845980 5.660446 2.804705 6.272602 4.225181 6.050551 5.202724 7.449919 4.154561 7.141249 5.223609 6.943342 6.595465 8.620847 2.572401 2.437376 3.752944 3.812972 1.765098 0.000000 5.366626 3.125396 3.495150 2.180697 4.712712 1.106882 5.092653 2.168745 5.660213 2.845930 6.272141 2.804597 6.050384 4.225143 7.449403 5.202626 7.140665 4.154445 6.943016 5.223543 8.620255 6.595356 3.752951 3.812913 2.572484 2.437342 4.872067 5.619776 0.000000 5.615064 2.498283 2.746698 2.181715 4.231318 1.111082 4.991067 2.152470 5.435536 3.499089 5.666151 4.065382 6.135744 4.623320 7.114286 6.238874 6.524091 5.454298 6.933212 5.884523 8.252771 7.712208 2.880123 2.650135 3.101611 2.569098 4.557734 4.872002 1.765092 0.000000 3.934538 4.990389 3.133421 4.494110 2.692268 5.305991 2.771772 5.063099 2.167482 5.491517 1.090691 6.433316 3.415479 5.391060 3.413359 7.084498 2.151037 7.165615 3.890708 6.241885 4.658300 8.201246 2.650201 3.556718 4.611566 5.217556 3.712648 2.139483 6.342659 5.496230 0.000000 4.991308 3.934525 4.494499 3.133708 5.306517 2.692285 5.063711 2.771770 5.491812 2.167482 6.433331 1.090692 5.391388 3.415481 7.084333 3.413360 7.165431 2.151039 6.241945 3.890710 8.200930 4.658300 4.612001 5.217812 2.650710 3.556842 5.496816 6.343150 2.139351 3.712587 6.832233 0.000000 2.531144 5.521690 4.582689 4.629411 4.117687 5.416478 2.665177 4.893310 2.160516 4.077843 3.411414 4.278274 1.094218 3.741988 3.419251 3.834737 3.889350 4.167508 2.164811 3.608295 4.681382 4.480775 4.344223 5.670656 3.755693 5.397267 4.716768 4.716490 5.935970 6.321973 4.315657 4.963118 0.000000 5.521716 2.531173 4.629501 4.582582 5.416446 4.117674 4.893212 2.665181 4.077496 2.160516 4.277641 3.411415 3.741715 1.094218 3.833905 3.419253 4.166643 3.889352 3.607769 2.164813 4.479867 4.681384 3.755906 5.397494 4.343919 5.670527 6.321952 5.935926 4.716481 4.716805 4.962512 4.315658 4.125306 0.000000 5.719711 5.594959 5.178431 6.345383 5.035427 6.769250 4.689054 5.999520 3.410978 6.193061 2.153514 7.338407 3.883315 5.538640 2.164782 7.335641 1.088115 7.845286 3.413806 6.188796 2.711802 8.278598 4.318151 5.637665 6.338848 7.263047 6.102128 4.610302 7.799558 6.980144 2.472273 8.016141 4.977454 4.786400 0.000000 5.596161 5.719705 6.345880 5.178685 6.769951 5.035435 6.000384 4.689054 6.193662 3.410978 7.338740 2.153515 5.539292 3.883317 7.335766 2.164784 7.845418 1.088115 6.189153 3.413809 8.278534 2.711803 6.339449 7.263417 4.318566 5.637729 6.980885 7.800257 4.610170 6.102083 8.016460 2.472273 4.787372 4.977456 8.820845 0.000000 4.874074 6.065814 6.168346 6.445064 5.929797 6.855000 4.636499 5.851534 3.413306 4.975638 3.887815 5.542554 2.152532 3.939395 2.165688 4.271374 3.416527 5.245544 1.087787 3.500987 2.736635 4.611260 5.523297 7.165542 5.750172 7.398190 6.770344 6.247641 7.471317 7.645864 4.978487 6.494957 2.486971 3.897193 4.317263 6.035225 0.000000 6.066182 4.874098 6.445347 6.168333 6.855258 5.929789 5.851804 4.636507 4.975771 3.413308 5.542491 3.887816 3.939595 2.152534 4.271115 2.165686 5.245307 3.416526 3.500961 1.087787 4.610825 2.736633 5.750627 7.398539 5.523135 7.165427 7.646098 7.471592 6.247584 6.770366 6.494888 4.978489 3.897602 2.486977 6.034881 4.317263 3.050136 0.000000 6.994674 7.236050 7.367099 8.246731 7.119914 8.600441 6.285087 7.557878 4.815131 7.260817 4.132359 8.268619 4.458679 6.188381 2.153406 7.423068 2.806311 8.342085 3.271066 6.279116 1.099991 7.932801 6.497045 8.037865 7.943689 9.234472 8.138426 6.884314 9.496654 9.026224 4.872889 9.163536 5.374168 5.516154 2.724835 9.274363 3.535001 5.688725 0.000000 6.836981 6.862540 7.453934 8.027111 7.339933 8.246462 6.303070 7.059960 4.845998 6.458055 4.597906 7.340953 4.039263 5.221282 2.171017 6.099956 3.440825 7.189744 2.647757 4.999327 1.097722 6.432664 6.580273 8.272708 7.564318 9.059621 8.330705 7.370054 9.003268 8.826245 5.554068 8.333115 4.733251 4.698889 3.784522 8.089479 2.404941 4.238646 1.766144 0.000000 7.069775 5.969170 6.866045 7.602778 6.988861 7.657559 6.273266 6.439597 4.805757 6.179631 4.153380 7.312752 4.426646 5.021096 2.150386 6.540692 2.845294 7.468847 3.230287 5.240089 1.100517 7.197101 5.861876 7.515174 7.377187 8.667516 8.067564 6.901754 8.519456 8.042142 4.909544 8.241859 5.331960 4.193472 2.801603 8.480500 3.472492 4.639864 1.769071 1.767600 0.000000 6.863434 6.836985 8.027593 7.454068 8.247069 7.339940 7.060685 6.303076 6.458673 4.845999 7.341378 4.597903 5.222006 4.039268 6.100251 2.171015 7.190025 3.440818 4.999864 2.647765 6.432766 1.097720 7.564966 9.060090 6.580366 8.272688 8.826835 9.003915 7.369957 8.330708 8.333511 5.554063 4.699844 4.733262 8.089640 3.784513 4.239235 2.404951 7.411795 5.799323 6.687557 0.000000 5.970074 7.069745 7.603211 6.866154 7.658135 6.988849 6.440295 6.273247 6.180189 4.805738 7.313145 4.153424 5.021694 4.426573 6.540904 2.150377 7.469094 2.845371 5.240466 3.230198 7.197143 1.100520 7.377777 8.667904 5.861981 7.515107 8.042716 8.520070 6.901644 8.067549 8.242252 4.909619 4.194301 5.331861 8.480662 2.801764 4.640207 3.472352 8.121822 6.687496 7.606847 1.767602 0.000000 7.236939 6.994730 8.247129 7.367201 8.600964 7.119895 7.558537 6.285109 7.261327 4.815148 8.268906 4.132317 6.188996 4.458749 7.423233 2.153416 8.342220 2.806237 6.279523 3.271153 7.932793 1.099990 7.944255 9.234810 6.497173 8.037779 9.026739 9.497200 6.884193 8.138384 9.163789 4.872819 5.517038 5.374267 9.274368 2.724683 5.689183 3.535125 8.948341 7.411703 8.121763 1.766140 1.769074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2983975 0.2601824 0.1908367</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.92177 -9.91199 -9.91198 -9.90961 -9.90960 -9.90645 -9.90644 -9.90609 -9.90608 -9.90510 -9.90509 -9.89696 -9.89687 -9.89641 -9.89641 -9.89478 -9.89478 -0.97115 -0.97106 -0.79449 -0.79362 -0.74333 -0.72269 -0.71516 -0.69023 -0.68627 -0.68130 -0.64217 -0.63416 -0.60129 -0.55662 -0.55659 -0.55495 -0.54486 -0.53148 -0.50014 -0.49800 -0.45273 -0.43817 -0.43027 -0.42871 -0.41784 -0.41013 -0.40441 -0.40413 -0.39684 -0.38503 -0.38457 -0.38397 -0.38130 -0.38044 -0.37149 -0.36131 -0.35647 -0.34683 -0.34490 -0.33536 -0.33535 -0.32886 -0.32119 -0.31602 -0.31398 -0.31012 -0.30240 -0.30063 -0.29689 -0.28891 -0.28542 -0.24002 -0.22990 -0.22602 -0.22327 -0.19345 -0.19241</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.08104 -0.07752 -0.04366 -0.04021 -0.00282 0.00054 0.07254 0.08073 0.08843 0.09446 0.09851 0.09875 0.10582 0.11023 0.11169 0.11697 0.12895 0.13069 0.13841 0.14122 0.14241 0.15056 0.15077 0.15466 0.15572 0.16419 0.16710 0.16853 0.17335 0.17728 0.17821 0.18304 0.18694 0.19377 0.19488 0.20864 0.21577 0.21744 0.23056 0.23340 0.24148 0.24629 0.25078 0.25689 0.25992 0.26251 0.26347 0.26686 0.27304 0.28007 0.28314 0.29324 0.30279 0.30330 0.31877 0.32056 0.33160 0.33663 0.33716 0.34235 0.34800 0.35472 0.35663 0.35890 0.37277 0.37770 0.38313 0.38480 0.39003 0.39492 0.39953 0.40109 0.40650 0.41032 0.41517 0.42037 0.42141 0.42320 0.43939 0.44170 0.44885 0.46536 0.47613 0.47793 0.48116 0.49468 0.49831 0.50102 0.50963 0.51469 0.52981 0.54592 0.55331 0.55600 0.56458 0.57012 0.59342 0.59813 0.62755 0.63579 0.64507 0.64889 0.65111 0.65856 0.67429 0.69121 0.70885 0.70987 0.73675 0.75033 0.75917 0.76112 0.77011 0.78261 0.78873 0.80303 0.82685 0.84827 0.86090 0.88954 0.89425 0.90586 0.90994 0.93395 0.93865 0.94825 0.94895 0.97910 0.98354 0.99101 0.99710 1.01062 1.01661 1.02638 1.03680 1.05007 1.05331 1.07199 1.07256 1.09183 1.09280 1.12710 1.13138 1.13325 1.15382 1.15488 1.21365 1.22515 1.23738 1.24525 1.26485 1.28111 1.28769 1.30708 1.31894 1.35748 1.37066 1.41011 1.44104 1.49668 1.52461 1.71786 1.74348 22.31159 22.33461 22.50655 22.51200 22.55301 22.56355 22.57766 22.58260 22.60005 22.62948 22.64764 22.64784 22.67597 22.67890 22.68354 22.68691 22.72651 22.72904 22.80099 22.80626 41.56504 41.57512</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9225 -19.2115 8.7742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2555 11.7241 -11.4686 6.9225 -19.2115 8.7742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.4713 19.9086 -0.4139 -3.7472 9.6066 -0.4665 -10.7844 -24.9755 0.5247 -0.5033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3686.7565 -3314.4464 -1716.6728 135.0247 262.0760 77.3164 -107.3304 248.3764 -114.0073 -1172.1117 -864.8749 -843.8872 -50.8020 82.9240 11.9913</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="2.870962"
                                 y3="0.526997"
                                 z3="1.976107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.488669"
                                 y3="2.539949"
                                 z3="-1.966654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.608081"
                                 y3="2.335838"
                                 z3="-0.580337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.69901"
                                 y3="2.761521"
                                 z3="0.594066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.981316"
                                 y3="1.7676"
                                 z3="-0.107169">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 3.459903 4.310101 2.176042 1.107701 2.786708 2.176664 3.439362 3.502274 4.681976 4.297833 5.329048 4.250744 5.617765 5.609485 7.340772 6.595791 6.642624 5.513421 6.872687 6.613199 8.794460 7.956097 3.095239 2.533733 1.771228 0.000000 2.520439 5.564410 2.188011 2.790087 1.104861 4.229323 2.135033 5.130047 3.489639 5.930144 4.072560 6.078369 4.637462 6.965836 6.283299 8.073409 5.478372 7.192568 5.906180 7.952422 7.784744 9.352091 3.104686 2.538034 3.140366 2.533162 0.000000 3.243055 5.292794 2.187535 3.525504 1.105848 4.764070 2.182601 5.209865 2.812956 6.042012 2.787488 6.518016 4.192210 6.780190 5.187696 8.192368 4.137540 7.586363 5.184197 7.809488 6.607822 9.469513 2.550078 2.448924 3.868178 3.763718 1.788136 0.000000 5.300203 3.243737 3.526839 2.187410 4.764077 1.105859 5.216855 2.183493 6.056323 2.815214 6.517509 2.786214 6.814199 4.197170 8.216633 5.191313 7.593116 4.137670 7.846156 5.189775 9.499127 6.610535 3.866115 3.769329 2.543235 2.453670 4.855195 5.651205 0.000000 5.576098 2.519744 2.799535 2.188757 4.235376 1.104840 5.142030 2.134831 5.948132 3.489932 6.083152 4.072365 6.999387 4.638421 8.098957 6.284260 7.203387 5.478234 7.987979 5.907763 9.382615 7.785247 3.154594 2.543202 3.105353 2.531111 4.393298 4.860728 1.787938 0.000000 4.072352 4.958768 3.030547 4.371252 2.682994 5.311351 2.813243 5.116270 2.189382 5.664150 1.094885 6.371138 3.443177 5.954670 3.445386 7.461716 2.164458 7.224664 3.913121 6.858634 4.720090 8.631560 2.479690 3.506634 4.439440 5.058609 3.730844 2.169962 6.291971 5.574003 0.000000 4.990945 4.072556 4.383191 3.050072 5.329864 2.685650 5.146912 2.813787 5.704466 2.189698 6.392357 1.094891 6.021361 3.443088 7.513373 3.445542 7.253867 2.164080 6.928009 3.913192 8.687570 4.718385 4.440694 5.069027 2.502491 3.536968 5.586952 6.310829 2.162609 3.729694 6.527720 0.000000 2.460545 7.046161 4.953226 5.121996 4.196532 6.376432 2.674166 6.406111 2.163250 6.094358 3.425643 5.844125 1.095278 6.546407 3.460633 6.534228 3.910393 6.075619 2.185724 6.751545 4.740747 7.205038 4.841186 6.003774 4.296885 5.542136 4.716160 4.672398 6.792786 7.203718 4.337863 5.836781 0.000000 7.010009 2.460466 5.082497 4.938855 6.334295 4.195205 6.365750 2.673645 6.056194 2.162927 5.784474 3.425658 6.533525 1.095273 6.509327 3.460552 6.023319 3.910330 6.744615 2.186126 7.191898 4.742278 4.247276 5.497448 4.835688 5.993432 7.163293 6.749079 4.678462 4.717517 5.756224 4.337842 7.030645 0.000000 5.837136 6.254617 5.310569 6.465387 5.078952 7.197099 4.739253 6.566875 3.448019 6.730717 2.171918 7.507108 3.911780 6.504712 2.176701 7.833132 1.096453 8.015097 3.432536 7.085502 2.759644 8.725261 4.486699 5.827527 6.305548 7.298629 6.129556 4.603618 8.141850 7.567780 2.482302 7.954475 5.006793 6.171225 0.000000 6.266054 5.837109 6.462008 5.319797 7.198760 5.080545 6.577065 4.739471 6.751093 3.448209 7.509964 2.171737 6.555098 3.911844 7.870979 2.177144 8.027201 1.096574 7.143182 3.432529 8.770158 2.757205 6.288108 7.295609 4.497101 5.851150 7.566223 8.144882 4.602091 6.129252 7.937832 2.482046 6.237792 5.006848 8.780799 0.000000 4.880325 8.029177 6.624113 7.022330 6.042672 8.041117 4.683380 7.635758 3.449496 7.114942 3.915304 7.086082 2.169832 7.062503 2.179724 6.965792 3.431950 7.013952 1.096911 6.990024 2.757677 7.322688 6.137821 7.621053 6.233352 7.671504 6.802415 6.211954 8.561782 8.862982 5.010012 7.422527 2.520011 7.384189 4.340543 7.298341 0.000000 7.984517 4.880417 6.981947 6.611327 7.995444 6.042184 7.588078 4.683262 7.066822 3.449437 7.018184 3.915278 7.037784 2.170118 6.926254 2.179344 6.949316 3.432017 6.970427 1.096815 7.293659 2.760119 6.179267 7.628788 6.131034 7.616717 8.819363 8.514486 6.218564 6.804210 7.339115 5.009990 7.374261 2.520280 7.220351 4.340594 7.259091 0.000000 7.227077 8.221167 7.472925 8.422577 7.125787 9.170248 6.389242 8.416547 4.903494 8.216655 4.093671 8.809884 4.626507 7.750406 2.180466 8.538405 2.694166 8.958455 3.454686 7.920656 1.103506 9.052175 6.651144 8.134779 8.022183 9.266460 8.128803 6.767153 10.000547 9.699270 4.770996 9.374546 5.595438 7.525772 2.461480 9.615673 3.790845 7.828953 0.000000 6.930214 8.966502 7.940063 8.679950 7.427708 9.562725 6.371582 8.916830 4.902999 8.515611 4.590344 8.831228 4.132783 8.141763 2.179723 8.437359 3.399445 8.794276 2.759581 8.103039 1.104602 8.753855 7.239142 8.763127 8.084918 9.447816 8.334005 7.248844 10.262168 10.237747 5.519432 9.338435 4.865457 8.150946 3.704232 9.273424 2.585110 8.076040 1.788910 0.000000 7.015491 7.809748 7.430479 8.089624 7.272275 8.719042 6.347861 7.846351 4.875653 7.347269 4.391799 7.800937 4.296217 6.759069 2.172850 7.165881 3.146486 7.716693 3.018953 6.664338 1.107581 7.496895 6.565982 8.233371 7.519151 8.995494 8.280864 7.177352 9.417449 9.400581 5.235688 8.464848 5.121456 6.689546 3.299749 8.324304 3.078621 6.508546 1.781784 1.779277 0.000000 8.902985 6.920581 8.628182 7.931888 9.498250 7.441640 8.842547 6.373204 8.423497 4.905002 8.712307 4.609261 8.064777 4.115506 8.320779 2.180455 8.662993 3.424058 8.014342 2.731917 8.632229 1.104173 8.006680 9.400714 7.229639 8.776010 10.183901 10.188233 7.285212 8.350603 9.211475 5.546759 8.098408 4.838545 9.125892 3.742921 8.003594 2.531144 9.370028 9.179546 7.791640 0.000000 7.710636 7.037781 8.036753 7.383209 8.651977 7.243953 7.769336 6.346675 7.293286 4.873623 7.758922 4.353266 6.720163 4.331878 7.167706 2.172383 7.699647 3.094832 6.655735 3.070160 7.529128 1.107715 7.468437 8.948447 6.511764 8.184999 9.320488 9.362442 7.137448 8.260738 8.413676 5.178935 6.641448 5.174940 8.313807 3.212680 6.516335 3.169047 8.395758 7.942354 6.768222 1.780274 0.000000 8.283516 7.218217 8.440854 7.507616 9.205709 7.137143 8.469491 6.388898 8.278337 4.903517 8.843812 4.106816 7.851727 4.614503 8.615860 2.180115 8.999827 2.714198 8.029950 3.438125 9.135479 1.103863 8.021533 9.276257 6.698694 8.186564 9.735162 10.035232 6.775977 8.132666 9.382422 4.791174 7.650419 5.577821 9.636512 2.500147 7.968183 3.764363 9.988642 9.585951 8.429805 1.788999 1.780663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2924389 0.1827390 0.1403104</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= 255 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 13559 LenP2D= 41979.</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= 264 RedAO= T EigKep= 7.70D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 252 252 252 252 252 MxSgAt= 44 MxSgA2= 44.</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">-924.095713448060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.167161952882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071448504822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.416330659561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249168706679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.394182513944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.022148145616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.426096721693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.031914207749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.537674097941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111577376248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538328306109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654208168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538489211903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160905794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538503456919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014245016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538465413352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038043567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538466939418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001526066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538466606600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000332817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538467108232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538467128298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538467129342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538467129696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.538467129677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-924.538467130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.208949471754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.687004249240e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.073947603604e+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=621353264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230894 IEndB=      230894 NGot=   939524096 MDV=   327475513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475513 LenY=   327405376</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=  34980 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">-2.67658098e-01 -5.86891679e-01 -5.00848112e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012651770 -0.006279944 0.077084225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542946 -0.013548769 -0.077099648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536042 0.002228699 -0.009922727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002718072 0.000097650 0.010018237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014331569 0.005749686 0.000241974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005076396 0.014722696 -0.000419535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015489025 0.006942191 -0.059488247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004894338 0.016102299 0.059563303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768947 0.004464696 0.005385396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003725204 0.002409699 -0.005410808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005418670 0.006796733 -0.006402964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001545200 0.008584007 0.006503709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004412248 -0.001691720 0.010434562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631601 -0.004542786 -0.010511927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001743106 -0.005942140 -0.003628635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310456 -0.005246113 0.003569295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198789 0.000076508 -0.002646505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353630 0.001844934 0.002672303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914448 -0.000250904 0.003498615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406684 -0.000884922 -0.003438049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167299 -0.009752829 -0.007459763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005276369 -0.008817695 0.007433122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676592 0.001264579 0.002266138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000601193 0.000983722 0.000569472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400423 0.001302716 -0.002327813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141001 0.000205477 -0.000501292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003100993 -0.003544181 -0.000342021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000695922 -0.000904363 -0.002274927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218377 -0.001147167 0.002286746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596906 -0.004684357 0.000393992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879643 0.001954310 -0.001242795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259447 0.002671847 0.001210692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487614 0.001701821 0.000746911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018496 0.001580382 -0.000727175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122251 -0.001297439 -0.005034962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376161 0.000695561 0.005031754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003499567 -0.004297855 0.000880004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959223 -0.005428588 -0.000914657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330325 -0.001753327 -0.002043335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454269 -0.001408288 0.003129054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234248 0.000856335 -0.004077246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572170 -0.002781091 -0.003105457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453739 -0.000380785 0.004076942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003507555 0.001348714 0.002024042</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077099648</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012922855</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">-924.555638851277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651799112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012947835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651795003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651809303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651816073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651816499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651816527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555651816514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-924.555651817</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">9.197439612792e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470861450795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966611972787e+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=621353264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230894 IEndB=      230894 NGot=   939524096 MDV=   327475513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475513 LenY=   327405376</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=  34980 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="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.745687 -18.745652 -9.982073 -9.982059 -9.929194 -9.929192 -9.917849 -9.917829 -9.917536 -9.917527 -9.912171 -9.912122 -9.911009 -9.910961 -9.910495 -9.910481 -9.901079 -9.901029 -9.900772 -9.900753 -9.900029 -9.899936 -0.939415 -0.939284 -0.787669 -0.787611 -0.736254 -0.718113 -0.711416 -0.687368 -0.682297 -0.678323 -0.641467 -0.633215 -0.602306 -0.557487 -0.554771 -0.554493 -0.544216 -0.529836 -0.497072 -0.495292 -0.448588 -0.436249 -0.428529 -0.425387 -0.414044 -0.406126 -0.405701 -0.404106 -0.392122 -0.382684 -0.381974 -0.380319 -0.379116 -0.379077 -0.367369 -0.355820 -0.354069 -0.346630 -0.344122 -0.336275 -0.330670 -0.329539 -0.316827 -0.316457 -0.313615 -0.304808 -0.299994 -0.299544 -0.295214 -0.285966 -0.285332 -0.234716 -0.234459 -0.225178 -0.224505 -0.195474 -0.193145 -0.091279 -0.090617 -0.045560 -0.044927 -0.005447 -0.004686 0.070552 0.080773 0.091606 0.093911 0.095870 0.096838 0.101181 0.111941 0.114286 0.117476 0.129799 0.134456 0.139735 0.145421 0.146051 0.147750 0.151680 0.151942 0.153142 0.156936 0.159510 0.165620 0.166940 0.171255 0.172196 0.175757 0.180213 0.190816 0.195358 0.201635 0.208547 0.216403 0.224087 0.230155 0.234458 0.240373 0.241784 0.245999 0.251173 0.252652 0.259201 0.267303 0.272253 0.279319 0.279950 0.283329 0.295512 0.306337 0.308242 0.309433 0.317983 0.327131 0.334137 0.334960 0.341716 0.343093 0.347574 0.349751 0.360211 0.365123 0.373551 0.379743 0.381627 0.383674 0.383769 0.386494 0.392681 0.396427 0.399320 0.404041 0.410007 0.412679 0.416152 0.421813 0.426046 0.434089 0.436745 0.452314 0.453619 0.458844 0.473604 0.479091 0.487462 0.493494 0.501005 0.510735 0.514348 0.518977 0.524545 0.545194 0.554596 0.556833 0.569209 0.613124 0.619059 0.624803 0.630907 0.640503 0.649969 0.666495 0.677225 0.677694 0.702740 0.727802 0.732026 0.754785 0.768333 0.782690 0.804791 0.818028 0.821444 0.835384 0.856108 0.876263 0.884265 0.896575 0.903264 0.913553 0.928538 0.933436 0.952242 0.960175 0.971793 0.984634 0.991811 1.011665 1.012947 1.030902 1.034093 1.041366 1.046651 1.064615 1.075393 1.078077 1.081283 1.085958 1.123072 1.140768 1.143303 1.158732 1.186506 1.194487 1.205481 1.210763 1.224528 1.269790 1.273348 1.291663 1.326370 1.339987 1.359978 1.375257 1.444185 1.470620 1.482019 1.705983 1.736290 22.300941 22.326985 22.487556 22.507325 22.553300 22.565667 22.568603 22.570096 22.584541 22.625330 22.635637 22.638330 22.658854 22.664022 22.676382 22.677334 22.711943 22.712967 22.780112 22.780968 41.560096 41.568567</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.117053 29.117047 15.956220 15.956212 15.956591 15.956602 15.953560 15.953503 15.954362 15.954428 15.954530 15.954518 15.954535 15.954500 15.954395 15.954401 15.955780 15.955782 15.955959 15.955962 15.958564 15.957378 2.609078 2.612879 1.502039 1.501209 1.409314 1.566358 1.527765 1.492557 1.611015 1.586673 1.515314 1.499308 1.536207 1.602282 1.488082 1.444709 1.503545 1.369580 1.292344 1.248036 1.202609 1.349231 1.276922 1.307018 1.207952 1.170641 1.246115 1.307611 1.364039 1.192228 0.929068 1.148075 1.208209 1.206574 1.560811 1.300455 1.669853 1.367988 1.219868 1.416948 1.414027 1.270386 1.389375 1.519434 1.277942 1.397822 1.412919 1.476223 1.328225 1.280998 1.519935 1.137302 1.141771 1.353555 1.381569 2.322502 2.335601 1.769105 1.757683 1.362671 1.371632 1.711150 1.719048 1.102212 1.191011 1.356263 1.366625 1.175682 1.231046 1.096977 1.332063 1.312121 0.984375 1.113743 1.171242 1.128816 1.259875 1.278384 1.204916 1.293648 1.302084 1.361690 1.142603 1.212160 1.005435 1.271144 1.314080 1.144812 1.214099 1.188032 0.871925 0.852934 1.428360 1.459141 1.240052 1.517169 1.710048 1.532181 1.412260 1.437097 1.442871 1.188424 1.397928 1.564713 1.612854 1.471563 1.292891 1.298291 1.376877 1.301961 1.438386 1.496944 1.403658 1.596129 1.503002 1.468853 1.478427 1.236302 1.727125 1.821706 1.599628 1.721539 1.623279 1.869190 2.066595 2.236163 2.131362 1.970035 2.099672 1.982343 2.102117 1.645529 1.998262 1.996094 2.131693 2.444770 1.792276 1.702593 1.612217 1.591356 1.922318 2.420630 2.111064 2.352864 2.510991 2.080642 2.021102 2.184859 1.838314 2.147698 1.702585 2.007832 2.152635 1.627606 2.514755 2.005119 2.666532 3.259239 3.411558 2.498633 2.339813 2.153761 2.062993 2.244548 2.304734 2.179844 2.282871 2.355817 2.370930 2.294113 2.314861 2.013171 2.468140 2.403697 2.571392 2.538275 2.946351 3.059533 2.768124 2.935881 2.894646 2.909960 2.872520 2.956278 2.872543 2.966014 2.955681 2.862356 3.074942 3.042013 2.845052 3.028465 2.996143 2.910359 2.634589 2.706539 2.753918 2.700468 2.801595 2.944468 2.755673 2.734061 2.759165 2.579686 2.628802 2.652109 2.699337 2.709652 2.570452 2.601987 2.782181 2.748404 2.726368 2.795421 2.772450 2.850733 2.945192 2.909290 5.135436 5.156193 57.411755 57.410601 57.416859 57.413858 57.415226 57.407780 57.407995 57.409492 57.407718 57.404997 57.390412 57.390016 57.392497 57.373215 57.385890 57.381604 57.397744 57.398302 57.382063 57.381720 105.843754 105.842277</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.197439612792D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14186S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 14:20:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.180702 -0.180693 -0.389900 -0.389752 -0.548465 -0.548338 0.080736 0.080709 0.338700 0.338514 -0.366064 -0.365991 -0.359795 -0.359795 0.460783 0.460818 -0.382592 -0.382555 -0.424888 -0.424897 -0.823907 -0.823864 0.248650 0.214763 0.248585 0.214751 0.232002 0.216485 0.216466 0.231980 0.239521 0.239480 0.269036 0.269069 0.238608 0.238584 0.237620 0.237661 0.235101 0.227135 0.237135 0.227120 0.237107 0.235077</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="74">-9.92919 -9.91785 -9.91783 -9.91754 -9.91753 -9.91217 -9.91212 -9.91101 -9.91096 -9.91049 -9.91048 -9.90108 -9.90103 -9.90077 -9.90075 -9.90003 -9.89994 -0.93941 -0.93928 -0.78767 -0.78761 -0.73625 -0.71811 -0.71142 -0.68737 -0.68230 -0.67832 -0.64147 -0.63322 -0.60231 -0.55749 -0.55477 -0.55449 -0.54422 -0.52984 -0.49707 -0.49529 -0.44859 -0.43625 -0.42853 -0.42539 -0.41404 -0.40613 -0.40570 -0.40411 -0.39212 -0.38268 -0.38197 -0.38032 -0.37912 -0.37908 -0.36737 -0.35582 -0.35407 -0.34663 -0.34412 -0.33627 -0.33067 -0.32954 -0.31683 -0.31646 -0.31362 -0.30481 -0.29999 -0.29954 -0.29521 -0.28597 -0.28533 -0.23472 -0.23446 -0.22518 -0.22450 -0.19547 -0.19315</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09128 -0.09062 -0.04556 -0.04493 -0.00545 -0.00469 0.07055 0.08077 0.09161 0.09391 0.09587 0.09684 0.10118 0.11194 0.11429 0.11748 0.12980 0.13446 0.13973 0.14542 0.14605 0.14775 0.15168 0.15194 0.15314 0.15694 0.15951 0.16562 0.16694 0.17126 0.17220 0.17576 0.18021 0.19082 0.19536 0.20164 0.20855 0.21640 0.22409 0.23016 0.23446 0.24037 0.24178 0.24600 0.25117 0.25265 0.25920 0.26730 0.27225 0.27932 0.27995 0.28333 0.29551 0.30634 0.30824 0.30943 0.31798 0.32713 0.33414 0.33496 0.34172 0.34309 0.34757 0.34975 0.36021 0.36512 0.37355 0.37974 0.38163 0.38367 0.38377 0.38649 0.39268 0.39643 0.39932 0.40404 0.41001 0.41268 0.41615 0.42181 0.42605 0.43409 0.43675 0.45231 0.45362 0.45884 0.47360 0.47909 0.48746 0.49349 0.50100 0.51074 0.51435 0.51898 0.52455 0.54519 0.55460 0.55683 0.56921 0.61312 0.61906 0.62480 0.63091 0.64050 0.64997 0.66650 0.67723 0.67769 0.70274 0.72780 0.73203 0.75478 0.76833 0.78269 0.80479 0.81803 0.82144 0.83538 0.85611 0.87626 0.88427 0.89658 0.90326 0.91355 0.92854 0.93344 0.95224 0.96018 0.97179 0.98463 0.99181 1.01166 1.01295 1.03090 1.03409 1.04137 1.04665 1.06461 1.07539 1.07808 1.08128 1.08596 1.12307 1.14077 1.14330 1.15873 1.18651 1.19449 1.20548 1.21076 1.22453 1.26979 1.27335 1.29166 1.32637 1.33999 1.35998 1.37526 1.44418 1.47062 1.48202 1.70598 1.73629 22.30094 22.32699 22.48756 22.50732 22.55330 22.56567 22.56860 22.57010 22.58454 22.62533 22.63564 22.63833 22.65885 22.66402 22.67638 22.67733 22.71194 22.71297 22.78011 22.78097 41.56010 41.56857</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.228907 -0.229093 -0.383342 -0.382968 -0.539530 -0.539564 0.110941 0.110949 0.308751 0.309452 -0.343975 -0.345452 -0.357867 -0.356717 0.443998 0.443250 -0.419779 -0.408179 -0.372761 -0.382925 -0.804922 -0.804789 0.243677 0.214019 0.244018 0.213483 0.233459 0.217102 0.216478 0.233789 0.240140 0.239402 0.275262 0.275142 0.233966 0.233682 0.232955 0.233166 0.227957 0.229441 0.239471 0.228312 0.240157 0.228348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.18681118e-01 -1.15527469e+00 6.82490073e-03</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.749E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.882E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5434283,7.3909341,-4.8475059,5.6290302,-12.9184381,5.9396332</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5186811 -1.1552747 0.0068249</array>
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                        id="a1"
                        x3="2.8709618"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009103 0.000012324 0.000003212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000112 0.000006386 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016035 -0.000002964 0.000015627</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001131 -0.000006303 -0.000008704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011566 0.000009476 0.000007766</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <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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                     <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">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008254 0.000000642 0.000009266</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-1.48866852"
                        y3="2.53994889"
                        z3="-1.96665411"/>
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                        y3="2.33583816"
                        z3="-0.58033675"/>
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                        y3="1.7676001"
                        z3="-0.10716908"/>
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                        id="a6"
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                        y3="3.42883071"
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                        x3="2.83133724"
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                        x3="-1.50013228"
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                        z3="-0.69802575"/>
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                        x3="2.59677679"
                        y3="-0.82248606"
                        z3="-0.00062607"/>
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                        x3="-2.33011951"
                        y3="1.4381554"
                        z3="0.00357435"/>
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                        z3="1.00437838"/>
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                        z3="-0.52543596"/>
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                        id="a32"
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                        y3="2.05068969"
                        z3="2.05732382"/>
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                        y3="-1.88982383"
                        z3="1.87274045"/>
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                        id="a34"
                        x3="-2.98625207"
                        y3="0.58989944"
                        z3="-1.87477754"/>
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                        id="a35"
                        x3="2.33824744"
                        y3="-2.27123272"
                        z3="-3.11881982"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.28659068"
                        y3="0.29938331"
                        z3="3.11460373"/>
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                        id="a37"
                        x3="2.02695513"
                        y3="-4.13130621"
                        z3="0.79059666"/>
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                        id="a38"
                        x3="-4.41469771"
                        y3="-1.18890684"
                        z3="-0.80370283"/>
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                        id="a39"
                        x3="2.23319896"
                        y3="-4.72452097"
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                        id="a40"
                        x3="2.37354048"
                        y3="-5.52906029"
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                        id="a41"
                        x3="0.79503893"
                        y3="-4.92826841"
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                        id="a42"
                        x3="-5.65506245"
                        y3="-1.93755123"
                        z3="1.27180165"/>
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                        id="a43"
                        x3="-4.18179604"
                        y3="-2.58903189"
                        z3="2.02971695"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.1435988"
                        y3="-1.35885882"
                        z3="2.88550429"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223404</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.87096"
                        y3="0.5270"
                        z3="1.97611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.48867"
                        y3="2.53995"
                        z3="-1.96665"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.60808"
                        y3="2.33584"
                        z3="-0.58034"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.69901"
                        y3="2.76152"
                        z3="0.59407"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.98132"
                        y3="1.7676"
                        z3="-0.10717"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.62943"
                        y3="3.42883"
                        z3="0.12162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.83134"
                        y3="0.48173"
                        z3="0.70722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.50013"
                        y3="2.47539"
                        z3="-0.69803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59678"
                        y3="-0.82249"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.33012"
                        y3="1.43816"
                        z3="0.00357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.57241"
                        y3="-0.94342"
                        z3="-1.41609"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.42413"
                        y3="1.34647"
                        z3="1.41866"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.39468"
                        y3="-1.99288"
                        z3="0.78264"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.06062"
                        y3="0.50684"
                        z3="-0.78519"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.14626"
                        y3="-3.36402"
                        z3="-1.24612"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94904"
                        y3="-0.58012"
                        z3="1.23641"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3519"
                        y3="-2.19612"
                        z3="-2.02503"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2234"
                        y3="0.35365"
                        z3="2.0212"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.17587"
                        y3="-3.23882"
                        z3="0.17051"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.85533"
                        y3="-0.48181"
                        z3="-0.17911"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.87994"
                        y3="-4.70565"
                        z3="-1.9026"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.78072"
                        y3="-1.66776"
                        z3="1.88981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.08744"
                        y3="1.5935"
                        z3="-1.21361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80065"
                        y3="3.21436"
                        z3="-1.22692"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.47819"
                        y3="1.88995"
                        z3="1.23832"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.24322"
                        y3="3.48742"
                        z3="1.22961"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47729"
                        y3="2.51011"
                        z3="0.54354"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.62759"
                        y3="1.60103"
                        z3="-0.98892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.17943"
                        y3="3.80453"
                        z3="1.00438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.39322"
                        y3="4.29266"
                        z3="-0.52544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.72989"
                        y3="-0.06507"
                        z3="-2.0505"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.88102"
                        y3="2.05069"
                        z3="2.05732"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.42088"
                        y3="-1.88982"
                        z3="1.87274"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.98625"
                        y3="0.5899"
                        z3="-1.87478"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.33825"
                        y3="-2.27123"
                        z3="-3.11882"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.28659"
                        y3="0.29938"
                        z3="3.1146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.02696"
                        y3="-4.13131"
                        z3="0.7906"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.4147"
                        y3="-1.18891"
                        z3="-0.8037"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.2332"
                        y3="-4.72452"
                        z3="-2.94786"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.37354"
                        y3="-5.52906"
                        z3="-1.35625"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.79504"
                        y3="-4.92827"
                        z3="-1.9159"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.65506"
                        y3="-1.93755"
                        z3="1.2718"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1818"
                        y3="-2.58903"
                        z3="2.02972"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.1436"
                        y3="-1.35886"
                        z3="2.8855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C20H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/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-21338.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=000223404-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">000223404</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000139 0.000046 0.106905 0.026149</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.811788e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1659.9498685749</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="2.870962"
                                 y3="0.526997"
                                 z3="1.976107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.488669"
                                 y3="2.539949"
                                 z3="-1.966654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.608081"
                                 y3="2.335838"
                                 z3="-0.580337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.69901"
                                 y3="2.761521"
                                 z3="0.594066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.981316"
                                 y3="1.7676"
                                 z3="-0.107169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.629427"
                                 y3="3.428831"
                                 z3="0.121615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.831337"
                                 y3="0.481726"
                                 z3="0.707222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.500132"
                                 y3="2.475392"
                                 z3="-0.698026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.596777"
                                 y3="-0.822486"
                                 z3="-0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.33012"
                                 y3="1.438155"
                                 z3="0.003574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.572407"
                                 y3="-0.943416"
                                 z3="-1.416086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.424125"
                                 y3="1.346465"
                                 z3="1.418663">
                              <property dictRef="g:atomicType">
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                                 y3="-3.238819"
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                                 id="a20"
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                                 x3="1.879936"
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                                 x3="-4.780718"
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                                 id="a40"
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                           </atom>
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                                 id="a41"
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                                 y3="-4.928268"
                                 z3="-1.915903">
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                           </atom>
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                                 id="a42"
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                                 id="a43"
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                                 id="a44"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.144883 4.602092 6.129253 7.937832 2.482047 6.237792 5.006849 8.780800 0.000000 4.880325 8.029177 6.624113 7.022331 6.042672 8.041118 4.683380 7.635758 3.449496 7.114942 3.915305 7.086082 2.169832 7.062502 2.179724 6.965792 3.431950 7.013951 1.096910 6.990024 2.757677 7.322688 6.137822 7.621053 6.233351 7.671504 6.802415 6.211954 8.561782 8.862982 5.010012 7.422528 2.520010 7.384189 4.340543 7.298341 0.000000 7.984517 4.880417 6.981947 6.611327 7.995443 6.042185 7.588078 4.683263 7.066822 3.449437 7.018185 3.915278 7.037784 2.170119 6.926254 2.179344 6.949317 3.432017 6.970428 1.096815 7.293659 2.760120 6.179268 7.628789 6.131034 7.616717 8.819364 8.514487 6.218565 6.804211 7.339115 5.009990 7.374260 2.520280 7.220351 4.340595 7.259091 0.000000 7.227077 8.221167 7.472925 8.422577 7.125787 9.170249 6.389242 8.416547 4.903495 8.216655 4.093672 8.809885 4.626507 7.750406 2.180467 8.538405 2.694166 8.958456 3.454687 7.920656 1.103506 9.052176 6.651144 8.134780 8.022183 9.266460 8.128803 6.767153 10.000548 9.699270 4.770996 9.374547 5.595438 7.525771 2.461480 9.615673 3.790845 7.828954 0.000000 6.930214 8.966502 7.940062 8.679950 7.427708 9.562725 6.371582 8.916829 4.902999 8.515611 4.590344 8.831228 4.132782 8.141762 2.179723 8.437359 3.399445 8.794275 2.759582 8.103039 1.104601 8.753855 7.239142 8.763127 8.084917 9.447816 8.334005 7.248844 10.262168 10.237747 5.519431 9.338435 4.865457 8.150945 3.704231 9.273424 2.585111 8.076039 1.788910 0.000000 7.015491 7.809748 7.430478 8.089624 7.272274 8.719042 6.347860 7.846350 4.875653 7.347268 4.391799 7.800937 4.296217 6.759068 2.172850 7.165880 3.146486 7.716693 3.018953 6.664338 1.107582 7.496895 6.565982 8.233371 7.519151 8.995494 8.280864 7.177351 9.417449 9.400581 5.235687 8.464849 5.121456 6.689546 3.299748 8.324304 3.078621 6.508546 1.781784 1.779277 0.000000 8.902984 6.920580 8.628182 7.931887 9.498249 7.441639 8.842546 6.373204 8.423496 4.905001 8.712307 4.609261 8.064777 4.115506 8.320779 2.180455 8.662992 3.424058 8.014342 2.731917 8.632229 1.104173 8.006680 9.400714 7.229638 8.776009 10.183900 10.188232 7.285212 8.350602 9.211474 5.546758 8.098407 4.838545 9.125891 3.742920 8.003593 2.531144 9.370028 9.179545 7.791640 0.000000 7.710636 7.037781 8.036753 7.383209 8.651977 7.243953 7.769336 6.346676 7.293287 4.873622 7.758922 4.353267 6.720164 4.331878 7.167707 2.172383 7.699647 3.094833 6.655735 3.070161 7.529128 1.107716 7.468438 8.948447 6.511764 8.184999 9.320488 9.362442 7.137449 8.260738 8.413675 5.178935 6.641447 5.174940 8.313807 3.212680 6.516335 3.169048 8.395758 7.942354 6.768222 1.780274 0.000000 8.283516 7.218217 8.440854 7.507616 9.205709 7.137143 8.469491 6.388898 8.278337 4.903516 8.843812 4.106816 7.851727 4.614503 8.615860 2.180115 8.999827 2.714199 8.029950 3.438125 9.135479 1.103862 8.021533 9.276257 6.698693 8.186564 9.735162 10.035232 6.775978 8.132666 9.382422 4.791174 7.650419 5.577821 9.636511 2.500146 7.968183 3.764363 9.988642 9.585951 8.429805 1.788998 1.780663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.956002"
                                 y3="-1.685379"
                                 z3="-2.402117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.986076"
                                 y3="-1.67352"
                                 z3="2.400341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.582937"
                                 y3="-2.793426"
                                 z3="0.476963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.63036"
                                 y3="-2.796514"
                                 z3="-0.479457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.947164"
                                 y3="-2.856785"
                                 z3="-0.276313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.995823"
                                 y3="-2.841879"
                                 z3="0.273343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.186587"
                                 y3="-1.627516"
                                 z3="-1.15425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.216663"
                                 y3="-1.610254"
                                 z3="1.152726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.654815"
                                 y3="-0.345845"
                                 z3="-0.525666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.662921"
                                 y3="-0.319922"
                                 z3="0.525923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.958784"
                                 y3="-0.225784"
                                 z3="0.85706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.984243"
                                 y3="-0.197281"
                                 z3="-0.853001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.806207"
                                 y3="0.800658"
                                 z3="-1.354379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.774203"
                                 y3="0.83256"
                                 z3="1.352084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.547024"
                                 y3="2.148981"
                                 z3="0.566772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.508969"
                                 y3="2.192487"
                                 z3="-0.563217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.398964"
                                 y3="1.003243"
                                 z3="1.390381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.402252"
                                 y3="1.03983"
                                 z3="-1.384409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.245726"
                                 y3="2.022839"
                                 z3="-0.817686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.190558"
                                 y3="2.063966"
                                 z3="0.816728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.992458"
                                 y3="3.477968"
                                 z3="1.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.926509"
                                 y3="3.529243"
                                 z3="-1.146578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.549951"
                                 y3="-1.900767"
                                 z3="1.129066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.517069"
                                 y3="-3.671236"
                                 z3="1.149324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.592045"
                                 y3="-1.913107"
                                 z3="-1.143975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.570055"
                                 y3="-3.684193"
                                 z3="-1.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.954746"
                                 y3="-3.7392"
                                 z3="-0.941149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.762614"
                                 y3="-2.977972"
                                 z3="0.460746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.812262"
                                 y3="-2.950916"
                                 z3="-0.464534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.016711"
                                 y3="-3.72475"
                                 z3="0.937251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.859412"
                                 y3="-1.088645"
                                 z3="1.52367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.916565"
                                 y3="-1.06484"
                                 z3="-1.517491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.57462"
                                 y3="0.696067"
                                 z3="-2.419773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.530175"
                                 y3="0.725989"
                                 z3="2.414494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.630882"
                                 y3="1.077212"
                                 z3="2.45947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.648975"
                                 y3="1.115578"
                                 z3="-2.450178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.361351"
                                 y3="2.89492"
                                 z3="-1.472909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.274252"
                                 y3="2.940983"
                                 z3="1.470057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.518065"
                                 y3="3.346316"
                                 z3="2.108817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.665437"
                                 y3="4.016668"
                                 z3="0.456816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.122008"
                                 y3="4.137006"
                                 z3="1.333841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.472399"
                                 y3="4.142397"
                                 z3="-0.408172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.040243"
                                 y3="4.112354"
                                 z3="-1.465244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.570882"
                                 y3="3.401932"
                                 z3="-2.033756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2924389 0.1827390 0.1403104</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= 15576 NPrTT= 79134 LenC2= 13559 LenP2D= 41979.</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= 264 RedAO= T EigKep= 7.70D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 249 250 252 252 252 MxSgAt= 44 MxSgA2= 44.</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">-924.130325348650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.142400405837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012075057187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.393338745993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250938340156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.481034353711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087695607718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.553273722547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072239368836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555238146207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001964423660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555548429082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310282874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555629140604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080711523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555676902055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047761451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555675914740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000987315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677600417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001685677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677673192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677757555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677763473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677764010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677764093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.555677764081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-924.555677764</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.197439501348e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470861385541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966611889067e+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=621353704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231334 IEndB=      231334 NGot=   939524096 MDV=   327475073</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475073 LenY=   327404936</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=  34980 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523388 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=621135319.</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= 34980 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.74D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.45D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.39D-01 6.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-04 9.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.57D-08 9.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.31D-12 1.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.07D-15 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 609 with 135 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 216.51 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">161.150 1.475 274.254 23.170 -0.287 214.115</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.861 3.445 506.484 69.965 -0.869 503.322</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">PT4458.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 14:39:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.74569 -18.74566 -9.98208 -9.98207 -9.92919 -9.92919 -9.91784 -9.91783 -9.91753 -9.91752 -9.91217 -9.91212 -9.91101 -9.91096 -9.91049 -9.91048 -9.90108 -9.90104 -9.90077 -9.90075 -9.90004 -9.89995 -0.93942 -0.93929 -0.78767 -0.78761 -0.73626 -0.71811 -0.71142 -0.68737 -0.68230 -0.67832 -0.64147 -0.63321 -0.60231 -0.55749 -0.55477 -0.55449 -0.54422 -0.52984 -0.49707 -0.49529 -0.44859 -0.43625 -0.42853 -0.42539 -0.41404 -0.40613 -0.40570 -0.40411 -0.39212 -0.38268 -0.38197 -0.38032 -0.37912 -0.37908 -0.36737 -0.35582 -0.35407 -0.34663 -0.34412 -0.33628 -0.33067 -0.32954 -0.31683 -0.31646 -0.31362 -0.30481 -0.29999 -0.29954 -0.29522 -0.28597 -0.28534 -0.23472 -0.23446 -0.22518 -0.22450 -0.19548 -0.19315</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.09128 -0.09061 -0.04554 -0.04491 -0.00545 -0.00469 0.07055 0.08078 0.09162 0.09392 0.09588 0.09684 0.10118 0.11194 0.11428 0.11748 0.12981 0.13446 0.13973 0.14543 0.14605 0.14776 0.15168 0.15194 0.15314 0.15693 0.15951 0.16562 0.16694 0.17126 0.17220 0.17576 0.18021 0.19081 0.19536 0.20163 0.20855 0.21641 0.22410 0.23014 0.23445 0.24037 0.24178 0.24600 0.25118 0.25265 0.25919 0.26730 0.27226 0.27931 0.27992 0.28332 0.29553 0.30637 0.30827 0.30944 0.31801 0.32714 0.33419 0.33500 0.34171 0.34311 0.34756 0.34977 0.36022 0.36519 0.37356 0.37976 0.38163 0.38369 0.38379 0.38648 0.39268 0.39643 0.39933 0.40405 0.41002 0.41269 0.41615 0.42179 0.42606 0.43412 0.43677 0.45231 0.45362 0.45887 0.47362 0.47909 0.48744 0.49350 0.50101 0.51077 0.51436 0.51907 0.52456 0.54523 0.55452 0.55684 0.56915 0.61311 0.61907 0.62481 0.63089 0.64047 0.64995 0.66645 0.67721 0.67764 0.70275 0.72779 0.73204 0.75480 0.76831 0.78269 0.80471 0.81802 0.82144 0.83535 0.85608 0.87628 0.88427 0.89659 0.90326 0.91354 0.92852 0.93343 0.95225 0.96016 0.97180 0.98465 0.99182 1.01168 1.01294 1.03087 1.03408 1.04132 1.04665 1.06461 1.07539 1.07808 1.08129 1.08593 1.12314 1.14071 1.14330 1.15874 1.18652 1.19451 1.20548 1.21075 1.22451 1.26980 1.27334 1.29165 1.32640 1.33999 1.36003 1.37528 1.44418 1.47064 1.48205 1.70594 1.73624 22.30094 22.32699 22.48755 22.50732 22.55329 22.56567 22.56860 22.57010 22.58454 22.62533 22.63564 22.63833 22.65885 22.66402 22.67637 22.67733 22.71194 22.71297 22.78011 22.78097 41.56009 41.56856</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.228889 -0.228991 -0.383510 -0.382954 -0.539494 -0.539346 0.110898 0.110688 0.308743 0.309589 -0.343878 -0.345434 -0.357683 -0.356682 0.443900 0.443243 -0.419725 -0.408158 -0.372639 -0.382911 -0.804887 -0.804816 0.243701 0.214071 0.244010 0.213498 0.233440 0.217089 0.216424 0.233724 0.240040 0.239355 0.275132 0.275103 0.233939 0.233689 0.232894 0.233154 0.227949 0.229428 0.239465 0.228310 0.240162 0.228360</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O 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="22">-0.228889 -0.228991 0.074262 0.074554 -0.088964 -0.089199 0.110898 0.110688 0.308743 0.309589 -0.103837 -0.106079 -0.082551 -0.081580 0.443900 0.443243 -0.185787 -0.174468 -0.139745 -0.149757 -0.108045 -0.107984</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47348264e-02 1.26605301e+00 -1.00830743e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61150358e+02 1.47465875e+00 2.74253557e+02 2.31703061e+01 -2.87013454e-01 2.14115418e+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">-28.5775 -5.6167 -0.0005 -0.0005 0.0003 4.2706 7.3830 8.9021 14.5055</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-28.4972 7.6999 14.3316 23.3663 27.6189 43.2637 53.1792 66.2001 96.9312 98.5331 113.5720 153.3396 158.1368 212.9524 215.7538 248.6321 262.7932 290.1054 341.0122 342.2891 349.9014 351.5760 405.0652 406.3645 427.9792 460.1229 462.3310 482.4354 494.3456 539.2149 541.4990 633.7548 633.9176 650.1007 650.5985 678.9483 684.1177 730.3315 740.3787 786.8707 797.3788 800.8543 819.4358 832.0909 845.4789 860.8909 863.1826 911.9423 922.4783 966.0369 966.8314 980.6824 987.8828 994.9696 999.4001 999.9354 1009.0154 1011.4829 1020.9393 1031.1160 1046.4927 1046.9452 1080.4448 1085.4808 1122.5742 1123.4866 1142.6575 1145.8265 1190.7999 1192.8193 1213.5191 1224.5259 1224.6422 1256.7493 1283.2962 1283.9167 1305.4052 1306.5437 1314.0373 1320.5867 1326.1720 1367.6934 1371.9741 1375.1107 1396.4371 1397.0740 1410.2514 1410.8148 1461.1765 1465.3823 1465.8973 1468.3023 1468.5703 1472.6100 1472.7041 1474.5809 1501.6749 1501.7162 1555.6463 1556.4906 1588.4303 1589.1958 1620.5923 1620.9938 2976.1865 2976.5127 2984.7604 2990.6735 3004.0211 3004.2705 3034.3202 3056.8104 3057.6022 3057.9669 3070.3800 3073.9914 3088.2901 3089.0965 3123.2669 3124.0111 3126.0168 3126.5390 3153.1741 3153.3361 3157.9535 3158.0979</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">1.0129 4.9066 4.9314 5.4203 1.0481 3.7302 4.0244 6.0349 5.3635 4.8309 2.9529 3.1357 3.9101 3.0237 3.6048 3.6520 4.3456 3.5420 2.9394 3.0195 3.6984 3.6033 2.8908 2.8465 3.4640 3.1746 2.9255 2.8422 2.8642 4.4034 4.2194 6.8749 6.8815 3.3955 4.1447 2.5075 3.4330 2.3443 2.6422 2.3310 4.9403 2.1293 2.1795 1.4696 1.6624 1.2811 1.4114 1.8487 2.4263 1.3559 1.3771 1.8594 1.4238 1.7883 1.3708 1.4384 3.1669 2.6000 2.9493 2.2471 1.5929 1.5901 2.3682 2.9833 1.3003 1.3081 1.2769 1.3989 1.1264 1.1236 1.3761 2.9944 2.9648 2.0559 2.6789 1.5515 1.2921 1.3015 1.3484 1.1715 1.4070 2.0933 4.6607 2.4582 1.2225 1.2285 3.6701 3.6541 1.0788 1.1139 1.1271 1.1057 1.0957 1.0580 1.0674 1.0986 2.5526 2.5608 6.8179 6.6712 7.3193 7.4157 6.4642 6.4619 1.0389 1.0388 1.0604 1.0613 1.0606 1.0604 1.0985 1.1036 1.0948 1.0944 1.1015 1.1019 1.1000 1.0998 1.0890 1.0888 1.0886 1.0884 1.0945 1.0944 1.0959 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0005 0.0002 0.0006 0.0017 0.0005 0.0041 0.0067 0.0156 0.0297 0.0276 0.0224 0.0434 0.0576 0.0808 0.0989 0.1330 0.1768 0.1756 0.2014 0.2084 0.2668 0.2624 0.2795 0.2769 0.3738 0.3960 0.3684 0.3897 0.4124 0.7543 0.7289 1.6269 1.6293 0.8455 1.0336 0.6810 0.9466 0.7367 0.8533 0.8504 1.8507 0.8046 0.8622 0.5995 0.7002 0.5594 0.6196 0.9058 1.2165 0.7455 0.7584 1.0536 0.8187 1.0430 0.8067 0.8474 1.8997 1.5672 1.8112 1.4076 1.0278 1.0269 1.6288 2.0710 0.9655 0.9728 0.9823 1.0821 0.9411 0.9419 1.1939 2.6454 2.6197 1.9132 2.5993 1.5069 1.2973 1.3090 1.3717 1.2037 1.4580 2.3071 5.1688 2.7386 1.4046 1.4127 4.3006 4.2852 1.3570 1.4092 1.4270 1.4045 1.3922 1.3519 1.3640 1.4074 3.3914 3.4025 9.7213 9.5224 10.8807 11.0346 10.0025 10.0039 5.4219 5.4224 5.5659 5.5930 5.6389 5.6391 5.9589 6.0758 6.0303 6.0298 6.1183 6.1347 6.1814 6.1834 6.2587 6.2605 6.2675 6.2683 6.4113 6.4113 6.4390 6.4396</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.5563 0.8105 0.5337 3.4432 0.3140 0.3185 0.2881 0.0471 2.3209 0.0968 5.6495 2.1441 1.9201 1.7729 4.0379 2.2936 0.0396 0.8059 1.4335 3.2436 0.2633 0.0025 0.0023 0.0729 0.0114 2.8463 0.0296 32.8680 0.8358 22.5866 2.0338 0.5725 0.6315 0.1817 0.8719 4.8617 12.0002 4.7513 23.5076 11.1144 0.1025 0.2603 11.7678 80.6584 3.6619 17.1569 3.1218 0.2380 11.8304 1.4096 2.2618 20.1812 0.3101 34.9461 4.0088 1.6059 8.8863 0.0055 16.3725 0.0663 20.2614 18.1540 0.5836 0.2188 7.8950 14.9964 34.1586 55.7174 14.8460 22.2781 1.0448 0.3104 1.3219 47.4267 243.1268 21.5173 1.8909 10.6718 13.3740 4.2795 22.1828 0.0376 5.2755 9.9900 11.7143 18.7216 7.5240 13.7457 7.2329 24.5012 12.9423 14.8163 13.9309 14.3298 8.8370 9.1591 0.4589 0.9927 59.5196 158.4771 24.9765 120.2278 25.9094 56.2734 22.6025 27.3003 2.2120 34.2022 32.6295 18.7894 1.6275 24.4088 24.9846 18.6804 25.4980 68.5527 15.2594 16.0405 13.0817 12.0795 15.2191 15.5201 17.6869 19.1757 1.7728 1.6871</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        inline="InChI=1S/C20H22O2/c1-15-7-11-17(12-8-15)19(21)5-3-4-6-20(22)18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,3,4,5,6,17,19,18,20,11,13,12,14,15,16,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:44O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s7;s8;s9;s10;s9;s10;;;s11s15;s12s16;s13s15;s14s16;s15;s16;s3;s3;s4;s4;s5;s5;s6;s6;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
