<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.8347"
                        y3="0.8967"
                        z3="-1.5970"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-7.9008"
                        y3="-0.7221"
                        z3="-0.8368"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-7.3565"
                        y3="-0.7956"
                        z3="1.2739"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-6.6728"
                        y3="-2.3529"
                        z3="-0.0834"/>
                  <atom elementType="O" id="a5" x3="0.2296" y3="0.2232" z3="1.2474"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.3084"
                        y3="1.8178"
                        z3="1.9019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2631"
                        y3="-0.0279"
                        z3="-0.7644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0164"
                        y3="-0.1439"
                        z3="0.6988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.2909"
                        y3="0.4558"
                        z3="0.2159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5964"
                        y3="-1.2442"
                        z3="-1.5613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4275"
                        y3="0.9604"
                        z3="-1.5081"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0194"
                        y3="0.7611"
                        z3="1.3567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5215"
                        y3="-0.2921"
                        z3="0.4255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2835"
                        y3="0.9885"
                        z3="1.8354"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.6683"
                        y3="-0.2038"
                        z3="-0.2679"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6148"
                        y3="0.2574"
                        z3="1.5943"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3802"
                        y3="2.3557"
                        z3="1.1361"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0664"
                        y3="0.8787"
                        z3="0.3077"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3691"
                        y3="2.0635"
                        z3="0.0490"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.8872"
                        y3="-1.0152"
                        z3="0.0184"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0614"
                        y3="0.4344"
                        z3="-0.5471"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6524"
                        y3="2.8289"
                        z3="-1.0700"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.3457"
                        y3="1.1936"
                        z3="-1.6842"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.6462"
                        y3="2.3826"
                        z3="-1.9437"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.8033"
                        y3="-0.7791"
                        z3="-0.2855"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.9768"
                        y3="-0.7314"
                        z3="0.4678"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.3460"
                        y3="-1.9985"
                        z3="-0.7859"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.6923"
                        y3="-1.9019"
                        z3="0.7203"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.0614"
                        y3="-3.1691"
                        z3="-0.5334"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.2346"
                        y3="-3.1207"
                        z3="0.2197"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0452"
                        y3="-1.1413"
                        z3="1.1285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.4132"
                        y3="1.5301"
                        z3="0.3189"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6885"
                        y3="-1.6587"
                        z3="-2.0144"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.2893"
                        y3="-1.0016"
                        z3="-2.3740"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0379"
                        y3="-2.0481"
                        z3="-0.9624"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.8474"
                        y3="1.1403"
                        z3="-2.5043"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4069"
                        y3="0.5850"
                        z3="-1.6395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3721"
                        y3="1.9359"
                        z3="-1.0133"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.5101"
                        y3="-1.0003"
                        z3="1.2534"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0774"
                        y3="1.0804"
                        z3="2.9083"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.4752"
                        y3="-0.8238"
                        z3="1.5054"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3385"
                        y3="0.4909"
                        z3="2.3822"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.4604"
                        y3="2.7421"
                        z3="0.6953"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.8115"
                        y3="3.1032"
                        z3="1.8108"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.1202"
                        y3="3.7532"
                        z3="-1.2673"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.1177"
                        y3="0.8795"
                        z3="-2.3837"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.8850"
                        y3="2.9633"
                        z3="-2.8305"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.3473"
                        y3="0.2103"
                        z3="0.8661"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.4330"
                        y3="-2.0540"
                        z3="-1.3740"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.6055"
                        y3="-1.8644"
                        z3="1.3068"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.7050"
                        y3="-4.1182"
                        z3="-0.9228"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.7914"
                        y3="-4.0321"
                        z3="0.4165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 Cl 1 F 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.70380959999966</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/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/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-13614.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=000157193.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000157193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">15 20 20 20 12 14 12 8 9 10 11 9 12 31 13 32 33 34 35 36 37 38 15 39 16 17 40 20 18 41 42 19 43 44 19 21 22 23 25 24 45 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7336 1.3582 1.3582 1.3586 1.3643 1.429 1.2237 1.4884 1.5004 1.4918 1.4927 1.489 1.4986 1.0864 1.4552 1.0861 1.0961 1.0952 1.0954 1.0959 1.0954 1.0952 1.343 1.0895 1.5379 1.5387 1.0964 1.492 1.4984 1.0938 1.095 1.4984 1.0907 1.0954 1.3989 1.385 1.385 1.3965 1.4462 1.3965 1.0847 1.4037 1.0881 1.0866 1.3953 1.3952 1.3949 1.0875 1.3949 1.0874 1.3948 1.086 1.395 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">12 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 33 33 34 7 7 7 36 36 37 5 5 6 9 9 15 5 5 5 16 16 17 1 1 13 14 14 14 18 18 41 14 14 14 19 19 43 16 16 19 17 17 18 2 2 2 3 3 4 18 18 23 19 19 24 21 21 24 22 22 23 21 21 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">14 10 11 10 11 11 12 31 12 31 31 13 32 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 8 8 15 39 39 16 17 40 17 40 40 13 20 20 18 41 42 41 42 42 19 43 44 43 44 44 19 21 21 18 22 22 3 4 15 4 15 15 23 25 25 24 45 45 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">115.5348 119.9095 116.6553 117.3093 119.7053 113.4997 119.6554 117.1287 117.9428 118.381 113.479 120.5099 117.2548 118.0417 117.6445 113.5447 110.1258 110.9248 113.3499 107.5217 106.3998 108.2575 110.3095 110.7597 113.1384 107.7103 106.4894 108.1992 126.3263 109.6207 124.053 127.8743 115.7637 116.3581 108.6226 109.5843 107.9936 107.2631 110.855 112.4624 121.3007 114.4523 124.247 101.4433 111.8504 110.9747 112.2432 109.2818 110.7087 101.4161 116.4523 110.5572 109.4171 108.6679 109.8284 111.084 127.8398 121.0429 111.0987 127.8362 121.0313 106.8155 106.4439 111.8082 106.4386 111.8224 113.0895 118.3212 121.7426 119.9358 118.3222 121.1665 120.5113 120.6355 120.7279 118.6354 120.6423 119.7498 119.6071 120.0288 120.0244 119.9468 120.0294 120.9213 119.0493 120.0288 120.916 119.0552 119.9962 120.0079 119.9959 119.9955 120.0112 119.9933 120.0034 120.0022 119.9944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">14 14 12 12 12 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 31 31 7 7 9 9 31 31 7 7 8 8 32 32 9 9 39 39 5 5 5 17 17 17 40 40 40 5 5 5 16 16 16 40 40 40 1 1 1 13 13 13 14 14 41 41 42 42 14 14 43 43 44 44 16 16 21 21 16 16 19 19 17 17 18 18 18 18 25 25 18 18 23 23 19 19 45 45 21 21 46 46 21 21 27 27 21 21 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">12 12 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">6 8 16 17 40 12 31 12 31 13 32 13 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 32 13 32 5 6 5 6 5 6 15 39 15 39 15 39 1 20 1 20 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 2 3 4 2 3 4 19 21 19 21 19 21 18 22 18 22 18 22 17 22 17 22 23 25 23 25 24 45 24 45 24 46 24 46 26 27 26 27 23 47 23 47 22 47 22 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">0.0112 179.9772 -178.755 -61.8655 60.9508 146.5883 2.7987 3.1254 -140.6642 3.6745 -141.927 147.8917 2.2902 -94.7962 146.2957 24.2637 -163.8887 77.2033 -44.8287 49.7398 -69.1682 168.7997 -166.2662 74.5782 -47.104 -97.5134 143.3311 21.6488 47.978 -71.1775 167.1402 -139.1098 3.0671 3.942 146.1188 -85.6258 94.3411 -155.8114 24.1555 59.3991 -120.6339 -86.3836 94.3661 -155.9404 24.8093 60.3979 -118.8523 -0.0605 179.9645 179.1859 -0.7891 91.7068 -28.1133 -152.29 -26.6601 -146.4802 89.343 -149.79 90.3899 -33.7869 -91.081 27.5574 153.8014 26.6609 145.2993 -88.4567 148.7938 -92.5678 33.6762 0.0018 -119.7252 120.1365 179.9783 60.2513 -59.8869 16.5682 -165.5379 136.1092 -45.9968 -100.6729 77.2211 -16.5703 165.5526 -140.1453 41.9776 99.9391 -77.938 0.0086 178.0521 -178.0502 -0.0068 -178.2584 1.4988 -0.5521 179.2051 178.2422 -1.6711 0.5537 -179.3596 0.5614 -179.828 -179.2003 0.4104 -89.7482 90.2358 90.0051 -90.0109 -0.5398 179.7974 179.3741 -0.2887 -0.0169 179.6464 -179.6356 0.0277 179.9905 0.0275 0.0064 -179.9565 -179.9873 -0.0428 -0.0032 179.9412 -0.0045 -179.9884 179.9592 -0.0247 -0.0019 179.9809 -179.9474 0.0354 -0.0007 -179.9799 179.9833 0.004 0.0039 179.9831 -179.9789 0.0003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 133050 LenC2= 20043 LenP2D= 60658.</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= 352 RedAO= T EigKep= 4.79D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 23 out of a maximum of 301</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="150">0.00185 0.00221 0.00326 0.00415 0.00532 0.00868 0.01107 0.01191 0.01399 0.01547 0.01680 0.01924 0.01963 0.01976 0.02071 0.02081 0.02111 0.02118 0.02150 0.02154 0.02156 0.02156 0.02157 0.02158 0.02175 0.02181 0.02199 0.02219 0.02285 0.02427 0.02541 0.02691 0.02904 0.03071 0.03222 0.03637 0.04401 0.04693 0.04805 0.05043 0.05491 0.05676 0.05771 0.06002 0.06018 0.06040 0.06349 0.06965 0.08188 0.08312 0.08597 0.09041 0.09646 0.10517 0.10668 0.10758 0.12464 0.14456 0.15642 0.15958 0.15982 0.15993 0.15997 0.15999 0.16000 0.16002 0.16004 0.16008 0.16018 0.16045 0.16063 0.16137 0.16153 0.16720 0.18654 0.18935 0.20533 0.21911 0.22000 0.22011 0.22176 0.22576 0.23425 0.23570 0.23848 0.24430 0.24821 0.24947 0.25012 0.25051 0.25193 0.25470 0.25626 0.26128 0.27037 0.27577 0.28218 0.28598 0.28927 0.30796 0.31359 0.32428 0.32773 0.33049 0.33247 0.33592 0.34001 0.34102 0.34134 0.34189 0.34207 0.34230 0.34249 0.34281 0.34360 0.34561 0.34797 0.34910 0.35027 0.35054 0.35117 0.35203 0.35223 0.35248 0.35278 0.35282 0.35337 0.35456 0.35794 0.37746 0.39111 0.40427 0.40552 0.42178 0.42549 0.43592 0.44686 0.46062 0.46376 0.46461 0.46482 0.47096 0.47730 0.49132 0.50159 0.52183 0.53389 0.53905 0.57211 0.93473</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.37789333D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083194 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="291">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</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">0.000073 0.000010 0.005671 0.000832</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.327182e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">15 20 20 20 12 14 12 8 9 10 11 9 12 31 13 32 33 34 35 36 37 38 15 39 16 17 40 20 18 41 42 19 43 44 19 21 22 23 25 24 45 24 46 47 26 27 28 48 29 49 30 50 30 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8139 1.4178 1.4171 1.4186 1.3956 1.5085 1.2579 1.551 1.5503 1.5288 1.5271 1.5659 1.4893 1.0935 1.4699 1.0955 1.1052 1.1058 1.1041 1.1056 1.1064 1.1019 1.3573 1.098 1.5451 1.5507 1.1024 1.4997 1.5279 1.1009 1.1084 1.5212 1.1033 1.1084 1.4196 1.4196 1.4079 1.4245 1.4959 1.4154 1.0961 1.412 1.096 1.0957 1.4219 1.4216 1.4123 1.0963 1.4117 1.0957 1.414 1.0959 1.4145 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">12 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 33 33 34 7 7 7 36 36 37 5 5 6 9 9 15 5 5 5 16 16 17 1 1 13 14 14 14 18 18 41 14 14 14 19 19 43 16 16 19 17 17 18 2 2 2 3 3 4 18 18 23 19 19 24 21 21 24 22 22 23 21 21 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">14 10 11 10 11 11 12 31 12 31 31 13 32 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 8 8 15 39 39 16 17 40 17 40 40 13 20 20 18 41 42 41 42 42 19 43 44 43 44 44 19 21 21 18 22 22 3 4 15 4 15 15 23 25 25 24 45 45 24 46 46 23 47 47 26 27 27 28 48 48 29 49 49 30 50 50 30 51 51 29 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">116.2134 115.9688 120.1299 119.6192 116.6516 113.9115 122.433 115.7598 117.2914 117.3431 113.9062 122.5673 114.2981 119.2292 113.0662 115.9674 109.81 110.4969 113.0849 107.9219 107.3076 108.0377 109.7892 110.3029 112.0052 107.8445 108.601 108.1843 123.5053 110.077 126.416 126.2479 117.9225 115.8293 105.4849 110.2372 107.0144 106.118 114.7517 112.9778 123.0513 113.1459 123.8028 104.1635 110.7042 109.8935 114.9432 110.2796 106.8456 103.8556 111.8682 109.4176 114.1331 111.007 106.5703 109.6867 129.4047 120.761 110.7848 127.9867 121.181 105.7596 106.4258 113.0244 106.472 113.0086 111.6343 117.4604 123.1727 119.3638 118.5993 120.8759 120.5245 121.6435 118.7256 119.6079 120.3517 120.0472 119.5999 120.1735 121.5668 118.2326 120.9503 119.1893 119.8478 120.8956 119.4706 119.591 120.2113 119.755 120.0331 120.2859 119.7 120.0113 119.4206 120.2994 120.2796</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">14 14 12 12 12 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 31 31 7 7 9 9 31 31 7 7 8 8 32 32 9 9 39 39 5 5 5 17 17 17 40 40 40 5 5 5 16 16 16 40 40 40 1 1 1 13 13 13 14 14 41 41 42 42 14 14 43 43 44 44 16 16 21 21 16 16 19 19 17 17 18 18 18 18 25 25 18 18 23 23 19 19 45 45 21 21 46 46 21 21 27 27 21 21 26 26 25 25 48 48 25 25 49 49 26 26 50 50 27 27 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">12 12 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">6 8 16 17 40 12 31 12 31 13 32 13 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 32 13 32 5 6 5 6 5 6 15 39 15 39 15 39 1 20 1 20 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 2 3 4 2 3 4 19 21 19 21 19 21 18 22 18 22 18 22 17 22 17 22 23 25 23 25 24 45 24 45 24 46 24 46 26 27 26 27 23 47 23 47 22 47 22 47 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 29 52 29 52 28 52 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-0.0388 -179.5968 166.0044 -79.8435 43.3807 144.1735 -2.9389 0.6642 -146.4482 -2.3621 -151.5017 141.4432 -7.6965 -90.5504 150.513 29.2695 -160.0521 81.0113 -40.2322 55.2116 -63.725 175.0314 -154.8465 86.4447 -34.1133 -84.8905 156.4007 35.8427 60.9454 -57.7634 -178.3214 -133.8003 7.7931 7.4738 149.0672 -136.6257 43.8323 153.6016 -25.9403 11.0355 -168.5064 -147.527 32.274 141.6642 -38.5348 1.1403 -179.0587 -0.223 179.6594 179.9724 -0.1453 94.2832 -29.7969 -147.5867 -22.6969 -146.777 95.4332 -148.1956 87.7243 -30.0655 -91.8375 31.7189 149.5791 21.9113 145.4677 -96.6722 148.4887 -87.9549 29.9052 60.4375 -59.6344 -179.6228 -119.4553 120.4729 0.4844 15.0997 -169.3702 136.3991 -48.0707 -102.7648 72.7653 -13.0294 169.4842 -135.0945 47.4191 104.4551 -73.0314 -1.274 176.4106 -177.2555 0.429 -175.0554 4.3033 0.046 179.4047 176.7927 -2.9928 -0.4603 179.7541 -0.4852 -178.7344 -179.8693 1.8815 -131.1822 50.7445 48.1649 -129.9084 0.0229 179.6278 179.8092 -0.5859 0.4582 -179.1485 178.6923 -0.9144 -178.8072 2.4908 -0.6704 -179.3724 178.633 1.0215 0.5235 -177.0879 0.2967 -179.4324 178.9902 -0.7389 -0.0026 -179.4011 177.606 -1.7925 0.238 179.997 179.9663 -0.2747 -0.3837 179.8573 179.013</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.8347"
                                 y3="0.8967"
                                 z3="-1.5970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-7.9008"
                                 y3="-0.7221"
                                 z3="-0.8368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.3565"
                                 y3="-0.7956"
                                 z3="1.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-6.6728"
                                 y3="-2.3529"
                                 z3="-0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.2296" y3="0.2232" z3="1.2474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.3084"
                                 y3="1.8178"
                                 z3="1.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2631"
                                 y3="-0.0279"
                                 z3="-0.7644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0164"
                                 y3="-0.1439"
                                 z3="0.6988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.2909"
                                 y3="0.4558"
                                 z3="0.2159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5964"
                                 y3="-1.2442"
                                 z3="-1.5613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4275"
                                 y3="0.9604"
                                 z3="-1.5081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0194"
                                 y3="0.7611"
                                 z3="1.3567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.5215"
                                 y3="-0.2921"
                                 z3="0.4255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.2835"
                                 y3="0.9885"
                                 z3="1.8354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.6683"
                                 y3="-0.2038"
                                 z3="-0.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6148"
                                 y3="0.2574"
                                 z3="1.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3802"
                                 y3="2.3557"
                                 z3="1.1361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0664"
                                 y3="0.8787"
                                 z3="0.3077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3691"
                                 y3="2.0635"
                                 z3="0.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.8872"
                                 y3="-1.0152"
                                 z3="0.0184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.0614"
                                 y3="0.4344"
                                 z3="-0.5471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.6524"
                                 y3="2.8289"
                                 z3="-1.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.3457"
                                 y3="1.1936"
                                 z3="-1.6842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.6462"
                                 y3="2.3826"
                                 z3="-1.9437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.8033"
                                 y3="-0.7791"
                                 z3="-0.2855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.9768"
                                 y3="-0.7314"
                                 z3="0.4678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.3460"
                                 y3="-1.9985"
                                 z3="-0.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.6923"
                                 y3="-1.9019"
                                 z3="0.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.0614"
                                 y3="-3.1691"
                                 z3="-0.5334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.2346"
                                 y3="-3.1207"
                                 z3="0.2197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.0452"
                                 y3="-1.1413"
                                 z3="1.1285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.4132"
                                 y3="1.5301"
                                 z3="0.3189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6885"
                                 y3="-1.6587"
                                 z3="-2.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.2893"
                                 y3="-1.0016"
                                 z3="-2.3740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.0379"
                                 y3="-2.0481"
                                 z3="-0.9624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.8474"
                                 y3="1.1403"
                                 z3="-2.5043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4069"
                                 y3="0.5850"
                                 z3="-1.6395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.3721"
                                 y3="1.9359"
                                 z3="-1.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.5101"
                                 y3="-1.0003"
                                 z3="1.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0774"
                                 y3="1.0804"
                                 z3="2.9083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.4752"
                                 y3="-0.8238"
                                 z3="1.5054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.3385"
                                 y3="0.4909"
                                 z3="2.3822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.4604"
                                 y3="2.7421"
                                 z3="0.6953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.8115"
                                 y3="3.1032"
                                 z3="1.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.1202"
                                 y3="3.7532"
                                 z3="-1.2673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.1177"
                                 y3="0.8795"
                                 z3="-2.3837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.8850"
                                 y3="2.9633"
                                 z3="-2.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.3473"
                                 y3="0.2103"
                                 z3="0.8661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.4330"
                                 y3="-2.0540"
                                 z3="-1.3740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.6055"
                                 y3="-1.8644"
                                 z3="1.3068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.7050"
                                 y3="-4.1182"
                                 z3="-0.9228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.7914"
                                 y3="-4.0321"
                                 z3="0.4165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 Cl 1 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.70380959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3146809 0.0516477 0.0493475</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.76862 -10.16301 -10.03584 -9.98310 -9.96730 -9.94370 -9.93609 -9.92548 -9.92429 -9.91177 -9.90670 -9.90623 -9.90613 -9.90596 -9.90510 -9.90480 -9.90468 -9.90457 -9.90421 -9.90215 -9.90212 -9.89995 -9.89961 -9.89290 -9.89149 -9.20888 -7.03452 -7.02092 -7.01980 -1.23502 -1.14008 -1.13888 -1.04300 -0.96259 -0.85662 -0.83912 -0.81607 -0.79141 -0.75545 -0.73111 -0.72054 -0.69157 -0.68431 -0.68177 -0.67417 -0.66127 -0.64069 -0.63966 -0.61726 -0.58696 -0.57051 -0.55342 -0.55196 -0.54126 -0.54056 -0.52790 -0.52546 -0.51736 -0.50914 -0.50200 -0.47780 -0.47030 -0.45355 -0.44822 -0.43833 -0.43030 -0.41840 -0.41709 -0.41486 -0.41299 -0.40728 -0.40409 -0.40150 -0.39624 -0.39089 -0.38685 -0.38033 -0.37952 -0.37790 -0.37433 -0.37255 -0.36976 -0.36661 -0.36152 -0.35335 -0.35096 -0.34670 -0.34048 -0.33714 -0.33538 -0.33285 -0.32281 -0.31984 -0.31736 -0.31014 -0.30539 -0.29754 -0.28876 -0.28752 -0.27663 -0.27501 -0.26730 -0.23734 -0.23404 -0.23312 -0.22793 -0.22438 -0.21538</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.07655 -0.05246 -0.04457 -0.03720 -0.03477 -0.02589 -0.01843 0.05875 0.06693 0.07355 0.08314 0.08471 0.09002 0.09597 0.09740 0.09997 0.10211 0.10263 0.11201 0.11487 0.11846 0.12020 0.12351 0.12695 0.13097 0.13666 0.13956 0.14146 0.14416 0.15062 0.15184 0.15392 0.15663 0.16137 0.16340 0.16691 0.17274 0.17987 0.18352 0.18856 0.19669 0.19978 0.20352 0.21089 0.21459 0.21580 0.22058 0.22226 0.22796 0.22851 0.23486 0.24520 0.24861 0.25328 0.25863 0.26387 0.26783 0.27261 0.27665 0.28631 0.28664 0.28926 0.29219 0.29809 0.30598 0.31201 0.31745 0.32110 0.32877 0.33114 0.33566 0.34201 0.34556 0.35043 0.35553 0.35898 0.36067 0.36654 0.37055 0.37174 0.37664 0.37775 0.38816 0.39280 0.39496 0.40002 0.40361 0.41065 0.41576 0.41784 0.42379 0.42875 0.42936 0.43397 0.43689 0.44132 0.44179 0.45227 0.45572 0.45792 0.46170 0.46980 0.47748 0.47958 0.48548 0.48831 0.49887 0.50192 0.52246 0.52370 0.53384 0.53737 0.54029 0.54667 0.55279 0.55813 0.56571 0.57362 0.58060 0.59975 0.60975 0.61953 0.62866 0.63996 0.64265 0.65299 0.66132 0.66461 0.67470 0.68075 0.68599 0.69217 0.70330 0.71585 0.72358 0.73418 0.74565 0.75222 0.75650 0.76633 0.77540 0.79021 0.81242 0.82705 0.84045 0.85031 0.87035 0.88192 0.88842 0.89279 0.90535 0.91285 0.91679 0.92012 0.92264 0.94086 0.94590 0.95273 0.95654 0.96663 0.97293 0.98075 0.99554 1.00270 1.01685 1.02600 1.03393 1.04165 1.05067 1.07786 1.08680 1.10116 1.10736 1.11476 1.13596 1.13993 1.14276 1.15087 1.15995 1.16607 1.17715 1.18082 1.18399 1.19855 1.20382 1.22691 1.24512 1.25071 1.25546 1.27712 1.29945 1.30623 1.34655 1.34803 1.35447 1.42008 1.44782 1.47799 1.48902 1.51540 1.71194 1.79548 1.84335 1.86246 2.19067 5.86770 5.88478 5.92365 8.83922 22.25685 22.28438 22.39294 22.44196 22.44911 22.53083 22.53902 22.55452 22.55646 22.59245 22.60621 22.63040 22.65064 22.65277 22.66578 22.67205 22.68406 22.68858 22.69083 22.72378 22.72922 22.75071 22.80316 22.85193 41.54280 41.56277 52.90742 52.93709 53.06154 217.75441</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-208.8244 -174.9661 -177.5781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5297 6.4145 -4.1842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.7015 12.1568 9.5448 -3.5297 6.4145 -4.1842</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">452.0966 -32.9036 36.7495 75.0016 4.5865 55.5278 54.4705 -3.4737 -4.6069 6.9293</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23629.2008 -2666.6746 -1611.4163 -377.3017 23.1884 -18.1746 1.3466 -202.3813 -2.6079 -4028.0530 -3897.5142 -739.5710 -78.4762 -79.4538 132.9171</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>
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                                 z3="2.237299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 y3="-2.463767"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-3.312409"
                                 z3="2.122232">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="-5.483234"
                                 y3="-3.436591"
                                 z3="-0.126206">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="0.635594"
                                 z3="0.444157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.439328"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.484568"
                                 z3="-1.487147">
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                           </atom>
                           <atom elementType="C"
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                                 z3="0.462388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.270837"
                                 y3="-0.934355"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.204699"
                                 y3="1.363922"
                                 z3="1.272027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.234572"
                                 y3="-1.272425"
                                 z3="0.915233">
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                                 y3="0.402714"
                                 z3="1.370017">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="2.617214"
                                 z3="0.513844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a18"
                                 x3="3.326939"
                                 y3="0.834814"
                                 z3="0.226428">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.931302"
                                 y3="2.113511"
                                 z3="-0.246411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.94847"
                                 y3="-2.591299"
                                 z3="0.913666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.478527"
                                 y3="0.191212"
                                 z3="-0.297836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.660322"
                                 y3="2.776461"
                                 z3="-1.251984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="5.212332"
                                 y3="0.877752"
                                 z3="-1.307536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="4.811059"
                                 y3="2.145579"
                                 z3="-1.782246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.951371"
                                 y3="-1.148769"
                                 z3="0.169548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="6.316744"
                                 y3="-1.344233"
                                 z3="0.515211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="4.072745"
                                 y3="-2.263921"
                                 z3="0.243113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="6.786016"
                                 y3="-2.608537"
                                 z3="0.934461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.540661"
                                 y3="-3.529251"
                                 z3="0.65905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.89913"
                                 y3="-3.707152"
                                 z3="1.010856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.57951"
                                 y3="-0.610883"
                                 z3="-0.707949">
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                           </atom>
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                                 id="a32"
                                 x3="-3.801392"
                                 y3="1.073357"
                                 z3="0.74195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.573775"
                                 y3="0.597597"
                                 z3="-3.445006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.301851"
                                 y3="0.377574"
                                 z3="-3.042986">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.103439"
                                 y3="-0.869431"
                                 z3="-2.58851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.171682"
                                 y3="2.759549"
                                 z3="-1.833385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.431845"
                                 y3="2.861341"
                                 z3="-2.231644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.964192"
                                 y3="2.993276"
                                 z3="-0.529133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.025797"
                                 y3="-1.697287"
                                 z3="-0.729444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.729335"
                                 y3="1.60786"
                                 z3="2.236289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.077024"
                                 y3="-0.645587"
                                 z3="1.32699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.921967"
                                 y3="0.537371"
                                 z3="2.344121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.93064"
                                 y3="3.055473"
                                 z3="-0.128037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.997867"
                                 y3="3.400188"
                                 z3="1.245181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.348035"
                                 y3="3.761978"
                                 z3="-1.616196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.092951"
                                 y3="0.390799"
                                 z3="-1.741811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.392571"
                                 y3="2.63745"
                                 z3="-2.569889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.005896"
                                 y3="-0.492626"
                                 z3="0.47403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.027474"
                                 y3="-2.147868"
                                 z3="-0.064442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.840398"
                                 y3="-2.734943"
                                 z3="1.205164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.848394"
                                 y3="-4.377855"
                                 z3="0.699172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.261662"
                                 y3="-4.688671"
                                 z3="1.335885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 Cl 1 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.70380959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2192585 0.0536317 0.0470810</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= 315 318 318 320 321 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 133050 LenC2= 19533 LenP2D= 58323.</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= 352 RedAO= T EigKep= 5.38D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 323 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1835.35135197783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.39962177022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048269792390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.79544931134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395827541118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.58304729237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212402018975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.92980819760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346760905235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94453517419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014726976590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94719201641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002656842217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94753677654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344760133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94754733519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010558652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94735330569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000194029501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736224745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008941755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94735526934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006978109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736532988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010060542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736552133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736552710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736552721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.94736552726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1835.94736553</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">1.830521372544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.025219026723e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.615712744352e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394590 IEndB=      394590 NGot=   402653184 MDV=   402399491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399491 LenY=   402275146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.94315036e+00 -2.02405516e-01 -7.28992962e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.000610774 0.026745382 -0.029928722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034176178 0.007884093 -0.026492474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015646468 0.007474670 0.047922468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012086225 -0.048788129 -0.002723230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004578474 -0.023444935 -0.011324478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005054300 0.038339714 0.023217278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008227827 -0.002728992 -0.028659387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018864438 -0.005586498 0.032220228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022358015 0.019082003 0.009080156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004250885 -0.015899465 -0.006516177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566099 0.012045380 -0.012453529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021691410 -0.038457641 -0.019335483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011101682 -0.013493886 0.011503975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014264662 0.016334647 0.029380301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008120071 -0.005340727 0.008914161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007596774 0.003192440 -0.008242064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013380462 0.000499440 -0.007856121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584336 0.001295971 0.001823207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092117 0.002740751 0.002690929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020708406 0.020188897 -0.008604362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331893 0.009188780 -0.008462961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002855648 0.008200905 -0.005187729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003383081 0.009817981 -0.013943645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222942 0.001939803 -0.009738006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003049214 -0.006187022 0.002069382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009427559 0.003958410 0.007420260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006950726 -0.009237510 -0.005628073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009380490 -0.000025227 0.005801107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003305994 -0.009731558 -0.003736442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007032486 -0.011671244 0.002506900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005360 -0.006296901 0.002411656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002356498 0.008136483 0.000548205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450267 -0.002587375 -0.003837720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004686252 0.001217125 -0.004450724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163865 -0.003292829 0.003224049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830231 0.001474444 -0.006252793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006237761 -0.001994056 -0.000731234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001103971 0.005277031 0.003988830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244291 -0.006569838 0.004921605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003365635 0.002886874 0.006330106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244083 -0.006016694 0.004671751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134638 -0.002535710 0.008348737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007561893 0.002199382 0.007134429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596283 0.006228390 0.006741911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004133795 0.006708037 -0.001479670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902820 -0.003725513 -0.001816074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001677852 0.003039471 -0.005551386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152256 0.006325373 0.000608600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005016936 0.002704408 -0.002861461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005807139 0.000203248 0.003620030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147155 -0.005952933 -0.002513578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003553082 -0.005764851 0.001227264</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048788129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012300317</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">-1836.00344848498</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346776777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019282789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346747122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000296552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346786146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346787708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346788793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346788865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00346788862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1836.00346789</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">1.828049762435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.003699723026e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.509716113124e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      394590 IEndB=      394590 NGot=   402653184 MDV=   402399491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399491 LenY=   402275146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">137.016852 37.166830 37.166915 37.166971 29.115181 29.116825 15.965658 15.956557 15.954828 15.959594 15.954318 15.959359 15.955648 15.954672 15.954143 15.953482 15.952996 15.953434 15.955502 15.955256 15.955854 15.955457 15.956351 15.956317 15.954564 15.954634 15.955612 15.954847 15.954539 15.956083 21.398520 20.478879 20.498377 20.498150 3.293495 3.869403 3.879179 2.471417 2.784287 1.732513 2.093109 1.470095 1.486548 1.508660 2.375129 1.563522 1.605901 1.742382 1.808474 1.592390 1.765518 1.371445 1.547342 1.843463 2.104143 1.631784 1.438173 1.741268 2.154293 1.512244 1.911519 2.407505 1.542355 1.666628 1.500681 1.227360 1.382656 1.195427 1.323461 1.279394 1.803551 1.595092 1.377515 1.514606 1.394228 1.275393 3.082689 3.089320 1.346029 1.542254 1.226991 1.233440 1.316516 1.371483 2.739044 2.192874 2.366425 1.424747 2.175345 1.324553 3.500545 1.602212 1.569581 1.930984 1.366767 1.218316 1.328428 1.400011 1.270226 1.320387 1.623285 1.610694 1.713471 1.644887 2.357560 1.601196 2.207975 1.184277 2.004966 2.201364 1.136660 1.219609 1.233014 1.960009 1.433154 2.313068 2.822421 1.375979 1.433134 1.485739 3.991752 2.841418 2.376954 1.323697 2.705400 1.690794 1.506830 1.600896 1.400973 1.328059 1.224903 1.531106 1.381976 1.215159 1.490516 1.227629 1.328297 1.267097 1.161862 1.281932 1.242728 1.164795 1.241942 1.350157 1.437262 1.405214 1.213870 1.300972 1.308210 1.337524 1.451835 1.373757 1.323324 1.325452 1.383410 1.366052 1.294434 1.032108 1.297173 1.645855 1.547244 1.517308 1.345734 1.605853 1.382629 1.609247 1.367389 1.442844 1.461565 1.481207 1.579445 1.461214 1.544333 1.571673 1.702438 1.428120 1.608006 1.449065 1.631730 1.832439 1.739737 1.917540 1.809109 1.487947 1.598824 1.617118 1.775336 2.233455 1.605808 2.013936 1.861839 1.752242 1.786462 1.837324 1.846104 1.903640 1.990811 1.948713 1.935341 1.686955 1.818699 1.829624 1.762742 1.936829 1.999182 1.959904 2.030873 1.861384 2.221041 2.452578 2.248376 1.891595 1.825032 2.223028 2.103282 2.212708 2.166093 1.847834 1.943781 1.890974 2.267474 2.423508 2.302966 2.079946 1.931654 2.268819 1.931798 1.789341 2.089870 1.970730 2.041969 2.113787 1.939734 1.922163 1.952270 2.915016 2.353220 2.343219 3.195216 2.542631 2.391682 2.247778 2.375945 2.060391 2.204455 2.901162 2.415199 2.412843 2.540353 2.739772 2.834327 2.812667 2.714418 3.130356 2.306941 2.924074 2.508254 2.886439 3.014473 2.573421 2.956533 3.056575 2.877808 2.936258 2.891283 3.004658 2.912740 3.043880 2.918610 2.953097 3.390022 3.032855 3.035574 2.921166 2.965925 3.070657 3.022071 3.039767 3.056907 3.015970 3.008060 3.046868 2.852698 3.190126 2.902147 3.157339 3.125238 2.705575 2.799965 2.954405 2.934046 2.680450 2.702570 3.075347 2.662972 3.461075 2.939111 2.941247 2.902766 2.788737 2.843096 2.735368 2.842947 2.823896 2.742857 2.779930 3.158067 2.886940 2.982695 2.922740 2.975627 3.044397 2.997671 5.062005 6.269814 5.405499 6.305615 6.495410 16.514053 16.576812 16.519341 34.875648 57.403341 57.411499 57.409961 57.393049 57.406584 57.411900 57.413450 57.409680 57.406944 57.406634 57.409871 57.403327 57.390744 57.375319 57.407294 57.386531 57.395972 57.395481 57.386006 57.393448 57.397866 57.396899 57.381711 57.387683 105.848972 105.838534 135.442646 135.439697 135.432775 561.985764</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT21397.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T06:13:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="352">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        y3="2.75954882"
                        z3="-1.83338504"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.43184486"
                        y3="2.86134113"
                        z3="-2.23164421"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.96419241"
                        y3="2.99327629"
                        z3="-0.52913296"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.02579705"
                        y3="-1.69728673"
                        z3="-0.7294442"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.72933477"
                        y3="1.6078602"
                        z3="2.23628919"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.07702352"
                        y3="-0.64558748"
                        z3="1.32698992"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.92196746"
                        y3="0.53737114"
                        z3="2.34412098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.93064016"
                        y3="3.05547293"
                        z3="-0.12803747"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.99786718"
                        y3="3.40018768"
                        z3="1.24518086"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.34803538"
                        y3="3.76197762"
                        z3="-1.61619642"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.09295056"
                        y3="0.39079905"
                        z3="-1.74181114"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.39257061"
                        y3="2.63745041"
                        z3="-2.56988861"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.00589565"
                        y3="-0.49262578"
                        z3="0.47403039"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.02747447"
                        y3="-2.14786765"
                        z3="-0.0644424"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.84039767"
                        y3="-2.73494264"
                        z3="1.20516372"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.84839391"
                        y3="-4.37785524"
                        z3="0.69917245"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.26166209"
                        y3="-4.68867083"
                        z3="1.33588456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.70380959999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H22ClF3O2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="Cl"
                        id="a1"
                        x3="-5.7909"
                        y3="-0.16213"
                        z3="2.2373"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-7.34858"
                        y3="-2.46377"
                        z3="0.7305"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-5.78251"
                        y3="-3.31241"
                        z3="2.12223"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-5.48323"
                        y3="-3.43659"
                        z3="-0.12621"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.17528"
                        y3="0.63559"
                        z3="0.44416"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.43933"
                        y3="2.18599"
                        z3="1.12037"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.04922"
                        y3="0.96656"
                        z3="-1.36137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0183"
                        y3="0.33817"
                        z3="-0.38782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.54308"
                        y3="0.34166"
                        z3="-0.03133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.27097"
                        y3="0.21833"
                        z3="-2.67595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15839"
                        y3="2.48457"
                        z3="-1.48715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.11637"
                        y3="1.16373"
                        z3="0.46239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.27084"
                        y3="-0.93436"
                        z3="0.02119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2047"
                        y3="1.36392"
                        z3="1.27203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.23457"
                        y3="-1.27243"
                        z3="0.91523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.41046"
                        y3="0.40271"
                        z3="1.37002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.71375"
                        y3="2.61721"
                        z3="0.51384"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.32694"
                        y3="0.83481"
                        z3="0.22643"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9313"
                        y3="2.11351"
                        z3="-0.24641"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.94847"
                        y3="-2.5913"
                        z3="0.91367"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.47853"
                        y3="0.19121"
                        z3="-0.29784"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.66032"
                        y3="2.77646"
                        z3="-1.25198"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.21233"
                        y3="0.87775"
                        z3="-1.30754"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.81106"
                        y3="2.14558"
                        z3="-1.78225"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.95137"
                        y3="-1.14877"
                        z3="0.16955"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.31674"
                        y3="-1.34423"
                        z3="0.51521"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.07275"
                        y3="-2.26392"
                        z3="0.24311"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.78602"
                        y3="-2.60854"
                        z3="0.93446"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.54066"
                        y3="-3.52925"
                        z3="0.65905"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.89913"
                        y3="-3.70715"
                        z3="1.01086"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.57951"
                        y3="-0.61088"
                        z3="-0.70795"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.80139"
                        y3="1.07336"
                        z3="0.74195"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.57378"
                        y3="0.5976"
                        z3="-3.44501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.30185"
                        y3="0.37757"
                        z3="-3.04299"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.10344"
                        y3="-0.86943"
                        z3="-2.58851"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.17168"
                        y3="2.75955"
                        z3="-1.83339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.43185"
                        y3="2.86134"
                        z3="-2.23164"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.96419"
                        y3="2.99328"
                        z3="-0.52913"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.0258"
                        y3="-1.69729"
                        z3="-0.72944"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.72934"
                        y3="1.60786"
                        z3="2.23629"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.07702"
                        y3="-0.64559"
                        z3="1.32699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.92197"
                        y3="0.53737"
                        z3="2.34412"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.93064"
                        y3="3.05547"
                        z3="-0.12804"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.99787"
                        y3="3.40019"
                        z3="1.24518"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.34804"
                        y3="3.76198"
                        z3="-1.6162"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.09295"
                        y3="0.3908"
                        z3="-1.74181"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.39257"
                        y3="2.63745"
                        z3="-2.56989"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.0059"
                        y3="-0.49263"
                        z3="0.47403"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.02747"
                        y3="-2.14787"
                        z3="-0.06444"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.8404"
                        y3="-2.73494"
                        z3="1.20516"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.84839"
                        y3="-4.37786"
                        z3="0.69917"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.26166"
                        y3="-4.68867"
                        z3="1.33589"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 Cl 1 F 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.70380959999966</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/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/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-25286.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=000157193-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000157193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="52">34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000242 0.000063 0.097103 0.023494</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">-2.227612e-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">2863.2278876577</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H22ClF3O2</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="Cl"
                                 id="a1"
                                 x3="-5.571305"
                                 y3="0.006913"
                                 z3="-1.733888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-7.204524"
                                 y3="1.602716"
                                 z3="0.452522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-5.794044"
                                 y3="2.966174"
                                 z3="-0.670515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-5.369654"
                                 y3="2.439334"
                                 z3="1.498078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.53553"
                                 y3="-0.74818"
                                 z3="-0.475578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.995221"
                                 y3="-2.164806"
                                 z3="-1.532886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.539697"
                                 y3="-1.893173"
                                 z3="1.256129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.619939"
                                 y3="-0.912221"
                                 z3="0.483303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.158851"
                                 y3="-0.946657"
                                 z3="0.195857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.737497"
                                 y3="-1.595138"
                                 z3="2.742467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.526056"
                                 y3="-3.382774"
                                 z3="0.919985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.711251"
                                 y3="-1.361078"
                                 z3="-0.607884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.982783"
                                 y3="0.215601"
                                 z3="0.557642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.565117"
                                 y3="-1.099826"
                                 z3="-1.520488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.021578"
                                 y3="0.716925"
                                 z3="-0.157879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.686666"
                                 y3="-0.048521"
                                 z3="-1.364721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.212306"
                                 y3="-2.471093"
                                 z3="-1.195696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.700616"
                                 y3="-0.718006"
                                 z3="-0.438365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.432034"
                                 y3="-2.109814"
                                 z3="-0.361506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.831687"
                                 y3="1.904992"
                                 z3="0.267915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.829857"
                                 y3="-0.159258"
                                 z3="0.215736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.268505"
                                 y3="-2.974298"
                                 z3="0.370023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.673122"
                                 y3="-1.046955"
                                 z3="0.943884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.398222"
                                 y3="-2.429503"
                                 z3="1.026013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.170983"
                                 y3="1.296111"
                                 z3="0.159942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.494287"
                                 y3="1.708344"
                                 z3="-0.157645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.207771"
                                 y3="2.298215"
                                 z3="0.458222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.840485"
                                 y3="3.077112"
                                 z3="-0.190391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.552743"
                                 y3="3.666845"
                                 z3="0.42899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.870131"
                                 y3="4.063605"
                                 z3="0.100473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.235573"
                                 y3="-0.066633"
                                 z3="1.060332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.407401"
                                 y3="-1.43406"
                                 z3="-0.753211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.968427"
                                 y3="-2.122317"
                                 z3="3.335755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.729318"
                                 y3="-1.949156"
                                 z3="3.07972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.658223"
                                 y3="-0.520478"
                                 z3="2.98278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.492886"
                                 y3="-3.838941"
                                 z3="1.20177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.72945"
                                 y3="-3.897593"
                                 z3="1.48962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.352233"
                                 y3="-3.56228"
                                 z3="-0.153259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.751172"
                                 y3="0.738244"
                                 z3="1.495064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.052134"
                                 y3="-1.086365"
                                 z3="-2.496165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.278186"
                                 y3="0.904449"
                                 z3="-0.994642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.147073"
                                 y3="0.160786"
                                 z3="-2.351062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.504781"
                                 y3="-3.14994"
                                 z3="-0.689811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.510047"
                                 y3="-2.970777"
                                 z3="-2.139248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.054163"
                                 y3="-4.047592"
                                 z3="0.429312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.539062"
                                 y3="-0.6346"
                                 z3="1.474279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.061778"
                                 y3="-3.079654"
                                 z3="1.606937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.247043"
                                 y3="0.94919"
                                 z3="-0.40035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.194763"
                                 y3="2.001707"
                                 z3="0.752412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.864007"
                                 y3="3.373266"
                                 z3="-0.446665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.797178"
                                 y3="4.422549"
                                 z3="0.671902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.137153"
                                 y3="5.125928"
                                 z3="0.075541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 Cl 1 F 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.70380959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2192585 0.0536317 0.0470810</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= 26106 NPrTT= 133050 LenC2= 19533 LenP2D= 58323.</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= 352 RedAO= T EigKep= 5.38D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 324 324 324 324 324 MxSgAt= 52 MxSgA2= 52.</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">-1835.45213690612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1834.81576697478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636369931340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.52327311085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.707506136069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.88703009439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363756983540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.88573516550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001294928894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1835.99499374626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109258580765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00234257996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007348833701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00305793762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000715357653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00317527057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117332950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00319912019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023849621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00334870493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149584746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335439382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005688888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335082280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003571021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335878262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007959819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335928913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335931271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335931348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335931365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1836.00335931356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</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">-1836.00335931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.828050257913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.003699808123e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.509716576343e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      395170 IEndB=      395170 NGot=   402653184 MDV=   402398911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402398911 LenY=   402274566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 402652308 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 5.65D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.50D+02 2.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 5.73D-01 8.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 4.57D-04 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 9.45D-08 2.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.09D-11 2.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 5.46D-15 6.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 749 with 159 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 283.40 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">338.731 2.953 310.731 21.235 -6.459 200.743</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">547.164 0.082 567.792 63.345 -3.596 371.038</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">PT11988.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T07:03:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-100.72886 -24.31618 -24.30689 -24.30677 -18.81267 -18.76816 -10.16592 -10.03938 -9.99634 -9.97204 -9.95850 -9.95769 -9.94552 -9.94483 -9.92125 -9.92011 -9.91620 -9.91473 -9.91231 -9.91166 -9.91105 -9.91094 -9.91075 -9.91039 -9.90963 -9.90923 -9.90911 -9.90835 -9.90677 -9.89913 -9.20760 -7.03386 -7.01931 -7.01907 -1.19518 -1.12107 -1.11396 -1.01415 -0.93775 -0.83818 -0.82074 -0.80426 -0.78062 -0.74841 -0.73358 -0.71121 -0.69182 -0.67967 -0.67747 -0.66796 -0.65910 -0.64139 -0.63715 -0.61601 -0.57685 -0.56575 -0.55177 -0.54233 -0.52986 -0.52388 -0.52154 -0.52122 -0.51595 -0.50086 -0.49629 -0.47241 -0.46875 -0.45025 -0.44033 -0.43164 -0.42781 -0.41959 -0.41415 -0.40834 -0.40478 -0.40090 -0.39675 -0.39317 -0.39186 -0.38533 -0.38128 -0.37667 -0.37513 -0.37343 -0.37096 -0.37012 -0.36756 -0.36369 -0.36222 -0.35412 -0.34856 -0.34762 -0.34003 -0.33811 -0.33481 -0.32945 -0.32437 -0.32359 -0.31597 -0.30975 -0.30674 -0.29810 -0.29585 -0.29189 -0.29154 -0.27120 -0.26368 -0.24480 -0.23936 -0.23706 -0.23053 -0.21759 -0.20880</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.08884 -0.06197 -0.05367 -0.05039 -0.04226 -0.03676 -0.02031 0.03627 0.04222 0.04527 0.07042 0.07365 0.07539 0.07662 0.08162 0.08290 0.09146 0.09264 0.09831 0.10112 0.10795 0.11218 0.11421 0.11877 0.12144 0.12420 0.12715 0.13182 0.13600 0.13928 0.14318 0.14877 0.15534 0.15727 0.16336 0.16708 0.17281 0.17559 0.18276 0.18382 0.18893 0.19389 0.19536 0.19856 0.20655 0.21032 0.21318 0.21978 0.22138 0.22388 0.23164 0.23316 0.24209 0.24520 0.25320 0.25622 0.25962 0.26426 0.26826 0.27559 0.28456 0.28766 0.29017 0.29453 0.30335 0.30712 0.30988 0.31141 0.31644 0.32031 0.32576 0.32809 0.32886 0.34068 0.34245 0.34693 0.35021 0.35610 0.36283 0.36636 0.36795 0.37053 0.37472 0.38015 0.38073 0.38583 0.38645 0.39300 0.39374 0.40130 0.40585 0.40998 0.41286 0.41700 0.41967 0.42103 0.43134 0.43425 0.43668 0.44659 0.44933 0.45449 0.45845 0.46310 0.47263 0.47313 0.48801 0.49910 0.50329 0.50869 0.51228 0.51978 0.52630 0.53178 0.53196 0.54522 0.55153 0.56717 0.57576 0.58286 0.59015 0.59869 0.61607 0.62434 0.63122 0.63667 0.64370 0.64651 0.65046 0.66630 0.67230 0.68555 0.69264 0.71537 0.72171 0.73561 0.74001 0.74412 0.75639 0.75663 0.76889 0.78255 0.78885 0.80652 0.81979 0.83670 0.84972 0.85266 0.86812 0.88211 0.89237 0.89646 0.91163 0.92217 0.93225 0.94124 0.94466 0.95104 0.95257 0.95916 0.97043 0.97505 0.97864 0.99596 1.00462 1.01260 1.02852 1.03859 1.04140 1.05763 1.07004 1.07820 1.08530 1.09931 1.10778 1.11140 1.12551 1.13099 1.14832 1.15464 1.15880 1.16781 1.17398 1.18245 1.20681 1.21119 1.21627 1.22391 1.23491 1.24379 1.27543 1.28508 1.34372 1.34632 1.37701 1.40405 1.42301 1.44458 1.48510 1.50094 1.70180 1.77532 1.79872 1.82281 2.15882 5.86033 5.88834 5.90576 8.83955 22.24553 22.28045 22.37118 22.43331 22.43595 22.50882 22.51911 22.54886 22.55115 22.57989 22.60412 22.61811 22.62482 22.63924 22.64620 22.64899 22.65592 22.67322 22.68037 22.70769 22.71050 22.73317 22.77488 22.81363 41.51257 41.56973 52.89455 52.91080 53.04653 217.74372</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl F F F O O C C C C C C C C C C C C C C C C C C C C C C C 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="52">-0.003964 -0.151286 -0.150303 -0.163504 -0.272809 -0.258444 0.315957 -0.396471 -0.269473 -0.723991 -0.740538 0.264530 0.017208 -0.051869 -0.269624 -0.563227 -0.578546 0.065538 0.323042 0.367908 0.227679 -0.449611 -0.417262 -0.233511 0.324656 -0.409130 -0.410505 -0.230519 -0.236557 -0.243002 0.275497 0.293824 0.232943 0.227830 0.210550 0.220590 0.213426 0.265821 0.238882 0.262255 0.252427 0.238751 0.254711 0.236075 0.243317 0.248850 0.226649 0.247186 0.243093 0.226565 0.227873 0.230512</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl F F F O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.003964 -0.151286 -0.150303 -0.163504 -0.272809 -0.258444 0.315957 -0.120975 0.024352 -0.052668 -0.040701 0.264530 0.256090 0.210386 -0.269624 -0.072049 -0.087759 0.065538 0.323042 0.367908 0.227679 -0.206294 -0.168412 -0.006862 0.324656 -0.161944 -0.167412 -0.003954 -0.008684 -0.012490</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">1.69024717e+00 -8.48913406e-01 7.31810565e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.38730831e+02 2.95333042e+00 3.10731319e+02 2.12345343e+01 -6.45931423e+00 2.00742831e+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">-7.8810 -3.1743 0.0013 0.0018 0.0020 3.5361 7.6739 16.7414 17.9930</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">7.5717 16.5666 17.8632 22.1375 36.3084 43.9950 51.2549 69.8689 73.4501 84.4457 98.1870 115.0102 139.3409 155.5227 161.5366 172.2571 190.1350 201.3188 207.5772 224.3222 238.0400 239.6628 248.7905 281.1925 289.7157 311.2130 326.0667 336.4330 351.9122 366.9456 380.5832 407.0751 410.9289 428.6854 440.3629 457.3098 489.0827 489.6783 500.5635 506.4609 563.3705 571.7014 575.2580 595.1212 596.9260 618.5599 628.4158 654.4836 657.0524 704.4451 708.3655 718.0901 720.2558 750.2752 766.6780 782.4589 792.7731 802.0058 823.2816 854.8481 857.7352 878.5654 893.0363 896.1237 905.9071 911.7535 923.3705 933.9140 954.7960 967.9657 972.0460 976.6390 989.2647 990.5211 994.9919 997.4894 997.8648 1014.6657 1019.2264 1024.2294 1048.4873 1051.7505 1060.4496 1075.5755 1079.8868 1083.9388 1116.4478 1132.0318 1142.0982 1167.1735 1170.9001 1172.8272 1185.8110 1190.9019 1199.2803 1209.7157 1212.9908 1242.7863 1255.2652 1278.0989 1286.0988 1287.8043 1290.6999 1313.2476 1315.6893 1333.0488 1355.2831 1370.7791 1383.3035 1389.2440 1401.2284 1419.8757 1422.2181 1441.0999 1445.4027 1454.3167 1458.3181 1462.7327 1471.0042 1483.4127 1491.1376 1493.6095 1581.2128 1599.9292 1605.2957 1612.5374 1615.2405 1657.6823 2980.4347 2983.0118 2988.3120 2990.3404 3064.3603 3066.4718 3073.4329 3075.1265 3082.0596 3087.9307 3103.7126 3122.1463 3123.1985 3125.6033 3127.0990 3134.5975 3137.4154 3140.4302 3148.7412 3154.5863 3156.8894 3164.6626</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.1802 8.0505 6.4269 5.9906 8.1964 9.9543 4.3961 6.3086 4.7458 4.5413 4.9766 5.5786 5.5594 3.3143 1.9480 3.6212 4.5308 1.8360 3.1918 4.0709 3.7941 1.7020 3.8133 3.9127 4.5011 3.6229 4.8716 9.0169 3.4862 2.9217 3.5042 2.8812 4.9676 4.1010 4.1018 3.4493 3.5218 6.1613 3.8197 3.4302 5.7857 3.5916 8.5665 9.1727 5.7700 6.2379 4.7780 6.4302 6.2775 3.8383 1.7462 3.8261 4.9561 3.5904 1.9148 4.2073 1.5920 5.3548 4.4853 1.3085 3.9076 3.5958 1.6148 1.9726 3.3506 1.7307 1.4754 2.3781 1.6327 1.8738 1.4179 1.4452 4.8734 1.7801 1.3152 5.4660 2.4629 2.0597 3.0672 2.5268 1.8950 1.9367 2.2805 2.3375 1.3684 1.7184 1.9144 2.0832 1.1227 1.7845 3.2073 1.0677 1.2501 1.1488 1.3938 2.2784 1.7313 3.3551 1.9207 1.5056 1.8973 1.9738 1.9175 2.0481 1.3880 1.3142 1.6543 5.8653 6.1463 1.2373 1.3258 2.2548 2.4788 1.3603 1.4696 1.3411 2.2885 1.0520 1.0496 1.1155 1.0589 2.8366 5.9330 7.7720 6.9206 6.1880 9.9108 8.4762 1.0366 1.0365 1.0668 1.0693 1.0948 1.0990 1.0885 1.0990 1.0991 1.0919 1.0990 1.0848 1.0857 1.0897 1.0874 1.0916 1.0880 1.0921 1.0965 1.0889 1.0991 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0002 0.0013 0.0012 0.0017 0.0064 0.0114 0.0068 0.0181 0.0151 0.0191 0.0283 0.0435 0.0636 0.0472 0.0299 0.0633 0.0965 0.0438 0.0810 0.1207 0.1267 0.0576 0.1391 0.1823 0.2226 0.2067 0.3052 0.6013 0.2544 0.2318 0.2990 0.2813 0.4942 0.4440 0.4686 0.4250 0.4963 0.8704 0.5639 0.5184 1.0819 0.6916 1.6702 1.9141 1.2113 1.4062 1.1117 1.6228 1.5967 1.1222 0.5163 1.1624 1.5148 1.1908 0.6631 1.5177 0.5895 2.0293 1.7912 0.5634 1.6938 1.6353 0.7588 0.9333 1.6201 0.8477 0.7411 1.2221 0.8770 1.0344 0.7893 0.8122 2.8100 1.0290 0.7672 3.2043 1.4449 1.2494 1.8773 1.5617 1.2274 1.2622 1.5110 1.5932 0.9402 1.1895 1.4059 1.5729 0.8628 1.4323 2.5908 0.8653 1.0357 0.9599 1.1811 1.9644 1.5009 3.0531 1.7831 1.4491 1.8490 1.9286 1.8821 2.0811 1.4156 1.3760 1.7903 6.4934 6.9295 1.4070 1.5337 2.6783 2.9541 1.6645 1.8089 1.6712 2.8676 1.3262 1.3381 1.4463 1.3873 3.7284 8.7399 11.7216 10.5077 9.4803 15.2347 13.7232 5.4251 5.4343 5.6129 5.6337 6.0573 6.0888 6.0582 6.1232 6.1511 6.1344 6.2373 6.2301 6.2394 6.2724 6.2653 6.3196 6.3099 6.3461 6.4050 6.3847 6.4537 6.5004</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.3837 0.1769 0.1264 0.0857 0.1647 0.0772 0.0137 0.2914 1.6338 1.0053 1.2204 0.3494 0.1499 0.5497 0.1943 1.0882 2.3036 0.3138 0.6278 8.4619 3.5721 4.7482 3.3747 4.6684 1.5056 4.9088 5.1308 0.7716 0.6655 2.0160 0.4584 0.0774 2.0476 22.4028 2.8618 4.5857 1.2690 0.9524 1.2861 8.4120 5.5919 6.2498 4.6927 9.9826 2.3376 0.1505 4.1559 6.9719 15.2789 15.6525 40.5071 0.8604 27.4439 59.7843 66.8480 2.6459 19.7304 16.7189 1.0799 2.3207 44.8643 6.0699 69.3111 1.2386 57.0589 5.5226 1.6196 2.7719 15.1117 18.4572 4.4941 2.9128 2.5042 34.5875 0.3090 117.8484 180.1009 82.8214 122.8531 8.9468 20.1615 91.9128 5.1059 1.3001 71.1297 6.3645 399.0175 236.3022 0.4906 1.2050 247.7495 4.1821 1.0148 0.5630 1.0895 163.8033 51.0657 82.0434 0.8735 34.1602 6.0646 20.5087 3.5494 3.6777 1.2361 49.1170 28.0955 0.8805 0.7707 32.2587 32.2838 72.1325 20.4542 8.7433 12.1684 0.4866 30.3568 10.3705 6.9806 8.4707 18.3737 6.2985 3.4165 6.9303 6.4409 4.2045 129.7237 94.1566 18.3904 39.6070 17.5056 15.3924 15.4946 14.7616 22.5402 37.1599 29.2797 9.9795 6.1317 5.1985 1.5523 2.9248 0.2565 21.1225 2.6230 12.7643 40.9163 1.7911 32.9043 21.9908</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">17 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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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                        y3="0.341658"
                        z3="-0.031329"/>
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                        id="a10"
                        x3="-3.270975"
                        y3="0.218325"
                        z3="-2.675953"/>
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                        id="a11"
                        x3="-3.158392"
                        y3="2.484568"
                        z3="-1.487147"/>
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                        id="a12"
                        x3="-1.116369"
                        y3="1.163731"
                        z3="0.462388"/>
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                        id="a13"
                        x3="-4.270837"
                        y3="-0.934355"
                        z3="0.021189"/>
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                        id="a14"
                        x3="1.204699"
                        y3="1.363922"
                        z3="1.272027"/>
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                        id="a15"
                        x3="-5.234572"
                        y3="-1.272425"
                        z3="0.915233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.410458"
                        y3="0.402714"
                        z3="1.370017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.713751"
                        y3="2.617214"
                        z3="0.513844"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.326939"
                        y3="0.834814"
                        z3="0.226428"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.931302"
                        y3="2.113511"
                        z3="-0.246411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.94847"
                        y3="-2.591299"
                        z3="0.913666"/>
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                        id="a21"
                        x3="4.478527"
                        y3="0.191212"
                        z3="-0.297836"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.660322"
                        y3="2.776461"
                        z3="-1.251984"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.212332"
                        y3="0.877752"
                        z3="-1.307536"/>
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                        id="a24"
                        x3="4.811059"
                        y3="2.145579"
                        z3="-1.782246"/>
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                        id="a25"
                        x3="4.951371"
                        y3="-1.148769"
                        z3="0.169548"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.316744"
                        y3="-1.344233"
                        z3="0.515211"/>
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                        id="a27"
                        x3="4.072745"
                        y3="-2.263921"
                        z3="0.243113"/>
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                        id="a28"
                        x3="6.786016"
                        y3="-2.608537"
                        z3="0.934461"/>
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                        id="a29"
                        x3="4.540661"
                        y3="-3.529251"
                        z3="0.65905"/>
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                        id="a30"
                        x3="5.89913"
                        y3="-3.707152"
                        z3="1.010856"/>
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                        x3="-1.57951"
                        y3="-0.610883"
                        z3="-0.707949"/>
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                        id="a32"
                        x3="-3.801392"
                        y3="1.073357"
                        z3="0.74195"/>
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                        id="a33"
                        x3="-2.573775"
                        y3="0.597597"
                        z3="-3.445006"/>
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                        id="a34"
                        x3="-4.301851"
                        y3="0.377574"
                        z3="-3.042986"/>
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                        id="a35"
                        x3="-3.103439"
                        y3="-0.869431"
                        z3="-2.58851"/>
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                        id="a36"
                        x3="-4.171682"
                        y3="2.759549"
                        z3="-1.833385"/>
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                        id="a37"
                        x3="-2.431845"
                        y3="2.861341"
                        z3="-2.231644"/>
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                        id="a38"
                        x3="-2.964192"
                        y3="2.993276"
                        z3="-0.529133"/>
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                        id="a39"
                        x3="-4.025797"
                        y3="-1.697287"
                        z3="-0.729444"/>
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                        id="a40"
                        x3="0.729335"
                        y3="1.60786"
                        z3="2.236289"/>
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                        id="a41"
                        x3="2.077024"
                        y3="-0.645587"
                        z3="1.32699"/>
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                        id="a42"
                        x3="2.921967"
                        y3="0.537371"
                        z3="2.344121"/>
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                        id="a43"
                        x3="0.93064"
                        y3="3.055473"
                        z3="-0.128037"/>
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                        id="a44"
                        x3="1.997867"
                        y3="3.400188"
                        z3="1.245181"/>
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                        id="a45"
                        x3="3.348035"
                        y3="3.761978"
                        z3="-1.616196"/>
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                        id="a46"
                        x3="6.092951"
                        y3="0.390799"
                        z3="-1.741811"/>
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                        id="a47"
                        x3="5.392571"
                        y3="2.63745"
                        z3="-2.569889"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.005896"
                        y3="-0.492626"
                        z3="0.47403"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.027474"
                        y3="-2.147868"
                        z3="-0.064442"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.840398"
                        y3="-2.734943"
                        z3="1.205164"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.848394"
                        y3="-4.377855"
                        z3="0.699172"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.261662"
                        y3="-4.688671"
                        z3="1.335885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.70380959999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22ClF3O2/c1-23(2)19(13-20(25)24(26,27)28)21(23)22(29)30-16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14/h3-10,13,16,19,21H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,30,28,29,24,26,27,22,23,17,16,13,25,19,14,21,18,9,15,8,12,7,20,1,2,3,4,6,5/E:(1,2)(4,5)(7,8)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,20.3,22.3,29.1/rA:52ClFFFOO1CCCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s5s6s8;s9;s5;s1s13;s14;s14;s16;s17s18;s2s3s4s15;s18;s19;s21;s22s23;s21;s25;s25;s26;s27;s28s29;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s16;s17;s17;s22;s23;s24;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
