<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180854</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.27375"
                        y3="-1.21215"
                        z3="-0.20192"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.95219"
                        y3="0.58036"
                        z3="0.77631"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.60878"
                        y3="-1.88341"
                        z3="0.22847"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.68021"
                        y3="-0.89326"
                        z3="-1.37809"/>
                  <atom elementType="F"
                        id="a5"
                        x3="6.94678"
                        y3="-0.74516"
                        z3="-2.34395"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.38254"
                        y3="-0.52318"
                        z3="-2.69496"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-5.92546"
                        y3="0.20071"
                        z3="1.90537"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.4881"
                        y3="1.80743"
                        z3="0.21641"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.38922"
                        y3="0.14456"
                        z3="2.07958"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.57478"
                        y3="1.44676"
                        z3="-1.03662"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.39174"
                        y3="1.96844"
                        z3="-0.56625"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.94574"
                        y3="-0.05903"
                        z3="0.6314"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.1936"
                        y3="0.03534"
                        z3="-0.11871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.25685"
                        y3="0.47426"
                        z3="0.66203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48198"
                        y3="1.17019"
                        z3="-0.27987"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.6007"
                        y3="-0.69445"
                        z3="-0.40682"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.61708"
                        y3="-0.36102"
                        z3="1.60353"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.24254"
                        y3="-0.54205"
                        z3="1.61807"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.4612"
                        y3="0.15144"
                        z3="0.63755"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.08631"
                        y3="0.99478"
                        z3="-0.28339"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.07593"
                        y3="2.08347"
                        z3="-1.29137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.95653"
                        y3="-0.3499"
                        z3="-1.04056"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.62174"
                        y3="-1.43713"
                        z3="2.64129"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.86666"
                        y3="0.58071"
                        z3="-0.25236"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.38534"
                        y3="0.78087"
                        z3="-0.39562"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.59119"
                        y3="-0.10468"
                        z3="-0.39595"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.07538"
                        y3="-0.6923"
                        z3="-1.57497"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.35391"
                        y3="-0.32353"
                        z3="0.7615"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.24483"
                        y3="-1.45628"
                        z3="-1.61857"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.52834"
                        y3="-1.0788"
                        z3="0.76874"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.96889"
                        y3="-1.63842"
                        z3="-0.43605"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.23012"
                        y3="-0.87922"
                        z3="2.35704"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4890"
                        y3="1.54342"
                        z3="-1.02456"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.42623"
                        y3="1.53567"
                        z3="-2.18054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.35869"
                        y3="2.83485"
                        z3="-1.65737"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.94704"
                        y3="2.6586"
                        z3="-0.91416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.17564"
                        y3="0.75442"
                        z3="-1.02483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.37139"
                        y3="-1.85393"
                        z3="3.33286"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.10109"
                        y3="-0.89955"
                        z3="3.27163"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1214"
                        y3="-2.30025"
                        z3="2.18064"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.31591"
                        y3="-0.67003"
                        z3="1.36563"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.2946"
                        y3="-0.95183"
                        z3="0.13496"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.59173"
                        y3="-1.89459"
                        z3="-2.55593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.09691"
                        y3="-1.22298"
                        z3="1.68869"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.89066"
                        y3="-2.22623"
                        z3="-0.45243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.7136159999998</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/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/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-6487.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=000180854.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">000180854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 32 19 19 19 19 19 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 1 1 1 1 1 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 23 23 23 25 26 26 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">22 8 9 14 16 16 16 22 27 28 24 25 19 24 41 24 25 42 15 17 20 21 22 18 32 19 23 20 33 34 35 36 37 38 39 40 26 27 28 29 30 31 43 31 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7838 1.4513 1.442 1.7025 1.8562 1.3481 1.3528 1.362 1.3278 1.3292 1.2043 1.1998 1.4226 1.4277 1.0244 1.4408 1.4327 1.0242 1.4043 1.4119 1.4067 1.4866 1.5358 1.3865 1.101 1.4328 1.4945 1.3965 1.0987 1.1016 1.1013 1.1099 1.1259 1.1018 1.0995 1.0989 1.4961 1.4035 1.4033 1.3976 1.3963 1.3985 1.0914 1.3996 1.091 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 8 8 9 9 14 19 19 24 24 24 25 2 2 15 14 14 20 2 2 2 3 3 4 14 14 18 17 17 19 12 12 18 15 15 19 15 15 15 34 34 35 1 1 1 5 5 16 18 18 18 38 38 39 10 10 12 11 11 13 25 25 27 6 6 26 7 7 26 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 14 16 14 16 16 24 41 41 25 42 42 15 17 17 20 21 21 3 4 22 4 22 22 18 32 32 19 23 23 18 20 20 19 33 33 34 35 36 35 36 36 5 16 37 16 37 37 38 39 40 39 40 40 12 13 13 13 26 26 27 28 28 26 29 29 26 30 30 31 43 43 31 44 44 30 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">119.4897 113.2346 101.8738 110.098 105.2255 105.2078 125.0512 116.2641 118.5434 123.4457 118.5935 117.8638 124.3064 116.3167 119.3696 119.1676 122.7097 118.1203 107.9051 108.7129 114.6693 102.2865 112.7706 109.7182 122.2395 118.8513 118.907 118.0516 119.8139 122.1342 118.0783 121.9516 119.9674 121.1849 118.609 120.2044 111.7631 112.6465 113.6203 106.1479 106.4055 105.6972 108.3556 110.4546 108.8947 108.8718 107.4207 112.7101 111.9427 111.8873 111.8727 105.8087 106.0083 108.9685 124.6807 123.7668 111.5318 123.1598 125.5605 111.2515 121.7404 122.019 116.1079 118.3751 118.6816 122.9403 118.2341 118.6836 123.0767 118.5579 120.8183 120.6216 118.4612 120.9408 120.5953 120.8536 119.5933 119.5531</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 24 24 41 41 19 19 41 41 25 25 42 42 24 24 42 42 2 2 17 17 2 2 15 15 14 14 21 21 14 14 14 20 20 20 2 2 2 3 3 3 4 4 4 14 14 32 32 17 17 23 23 17 17 17 19 19 19 12 12 18 18 11 11 13 13 25 25 28 28 25 25 27 27 6 6 26 26 7 7 26 26 27 27 43 43 28 28 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">15 17 15 17 15 17 3 4 22 3 4 22 3 4 22 18 20 18 20 10 13 10 13 10 12 10 12 11 26 11 26 20 21 20 21 18 32 18 32 19 33 19 33 34 35 36 34 35 36 1 5 37 1 5 37 1 5 37 19 23 19 23 12 20 12 20 38 39 40 38 39 40 15 33 15 33 27 28 27 28 6 29 6 29 7 30 7 30 31 43 31 43 31 44 31 44 30 45 30 45 29 45 29 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">23.4476 -155.5616 160.1282 -18.881 -86.9631 94.0277 157.7741 -92.0102 31.191 32.4252 142.6409 -94.1579 -83.8726 26.3431 149.5443 178.2055 -2.395 2.607 -177.9935 -5.5272 172.8655 169.9793 -11.6279 -29.318 152.2719 147.0199 -31.3902 -11.541 170.2918 172.0962 -6.071 179.5621 0.1316 -1.457 179.1125 -179.6809 0.8574 1.2583 -178.2035 0.5051 -179.9742 179.9618 -0.5175 84.0609 -156.53 -36.3701 -95.3753 24.0338 144.1937 99.7673 -141.3711 -22.2901 -24.2685 94.5931 -146.326 -137.5724 -18.7109 100.3701 -0.0688 -179.8794 179.3927 -0.4179 178.5095 -0.9023 -1.6846 178.9036 1.92 120.4987 -116.9029 -177.8825 -59.3039 63.2945 -178.698 1.7889 0.6904 -178.8227 88.9372 -86.7108 -92.9489 91.4031 4.6595 -175.9773 -179.4493 -0.0861 -4.9013 175.9654 179.22 0.0867 179.6778 -0.8575 0.3164 179.7811 -179.4466 1.1484 -0.317 -179.722 -0.5491 179.5016 179.9852 0.0359 0.549 -179.5016 179.9561 -0.0945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126944 LenC2= 17003 LenP2D= 50989.</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= 354 RedAO= T EigKep= 2.83D-04 NBF= 354</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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 21 out of a maximum of 238</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00155 0.00263 0.00334 0.00393 0.00798 0.00839 0.01187 0.01301 0.01335 0.01381 0.01387 0.01479 0.01527 0.01677 0.01704 0.01776 0.01857 0.01899 0.02022 0.02035 0.02088 0.02096 0.02103 0.02111 0.02116 0.02119 0.02122 0.02136 0.02236 0.02359 0.04509 0.04674 0.05698 0.06133 0.07027 0.07165 0.07275 0.07282 0.07404 0.07717 0.08911 0.09312 0.11450 0.12077 0.15067 0.15728 0.15833 0.15889 0.15962 0.15999 0.16000 0.16001 0.16002 0.16007 0.16012 0.16026 0.16067 0.16251 0.16741 0.17683 0.18270 0.21073 0.22033 0.22281 0.22977 0.23100 0.23407 0.23567 0.23856 0.24110 0.24687 0.24907 0.24957 0.24990 0.25008 0.25023 0.25076 0.25171 0.25277 0.26049 0.26727 0.27135 0.28003 0.31012 0.31710 0.32339 0.32407 0.32943 0.33050 0.33486 0.33539 0.33576 0.33597 0.33658 0.33746 0.33787 0.33895 0.34426 0.34656 0.34696 0.36561 0.38951 0.39433 0.39523 0.40573 0.41368 0.41676 0.42296 0.43542 0.43637 0.43781 0.44208 0.45059 0.45612 0.45850 0.46279 0.46783 0.47154 0.48921 0.52349 0.52717 0.53120 0.56169 0.56942 0.58642 0.69395 0.96688 1.01295 1.04319</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.19944879D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00100812 0.00000123 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">3.49215 3.09259 3.07424 3.57857 3.96148 2.63258 2.67352 2.70711 2.63229 2.69245 2.36433 2.36488 2.67932 2.66145 1.93212 2.70583 2.67235 1.93508 2.67414 2.65931 2.67561 2.86502 2.89045 2.65813 2.06995 2.70811 2.86889 2.68221 2.06291 2.08982 2.08133 2.08315 2.07968 2.08132 2.09532 2.09500 2.87080 2.68837 2.67681 2.65618 2.64560 2.66574 2.06527 2.66971 2.06486 2.06663 2.11679 1.96625 1.79267 1.87891 1.86032 1.82133 2.22841 2.01647 2.03622 2.17713 2.06522 2.04083 2.14299 1.97448 2.16494 2.01435 2.18220 2.08664 1.87964 1.84189 1.90015 1.88942 2.01908 1.92503 2.09557 2.08393 2.10349 2.05302 2.10411 2.12605 2.04286 2.13161 2.10870 2.12962 2.08006 2.07348 1.93375 1.92327 1.94872 1.88057 1.87056 1.90492 1.91382 1.92230 1.87825 1.91175 1.91016 1.92727 1.93108 1.95731 1.95636 1.86307 1.86584 1.88532 2.18841 2.16817 1.92622 2.15618 2.12984 1.99714 2.10141 2.18838 1.99171 2.08353 2.04381 2.15557 2.06543 2.03475 2.18301 2.07812 2.07836 2.12670 2.05782 2.09279 2.13258 2.09987 2.09280 2.09049 0.51359 -2.58748 2.89304 -0.20804 -1.41795 1.76416 2.72318 -1.54476 0.52152 0.48028 2.49552 -1.72138 -1.50516 0.51008 2.57637 -3.13377 0.01146 0.07996 -3.05800 -0.12773 2.98506 2.94102 -0.22937 -0.46130 2.70869 2.67933 -0.43386 -0.18773 2.96095 2.95481 -0.17970 -3.09636 0.04654 0.00026 -3.14003 3.10892 -0.01139 0.00844 -3.11187 -0.01466 3.11933 3.12570 -0.02349 1.23832 -2.96526 -0.84528 -1.90191 0.17769 2.29767 1.27662 -2.90030 -0.79543 -0.84200 1.26427 -2.91405 -2.99334 -0.88708 1.21779 -0.00274 3.14128 3.11732 -0.02184 3.13392 -0.01125 -0.01013 3.12788 0.00722 2.08523 -2.07367 -3.13183 -1.05383 1.07046 -3.12468 0.02448 0.02068 -3.11334 0.52634 -2.54917 -2.62222 0.58546 0.10322 -3.06422 -3.09739 0.01835 -0.08494 3.05436 3.11909 -0.02480 3.11495 -0.02149 -0.00134 -3.13778 -3.13041 0.01198 0.01344 -3.12735 -0.01156 3.13559 3.12472 -0.01131 0.00593 -3.14121 -3.13648 -0.00044</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="228">3.49201 3.09258 3.07428 3.57875 3.96145 2.63245 2.67348 2.70713 2.63223 2.69238 2.36431 2.36491 2.67935 2.66145 1.93211 2.70589 2.67231 1.93508 2.67409 2.65931 2.67562 2.86500 2.89038 2.65814 2.06995 2.70811 2.86887 2.68220 2.06291 2.08989 2.08133 2.08312 2.07968 2.08132 2.09533 2.09499 2.87090 2.68843 2.67684 2.65617 2.64562 2.66573 2.06527 2.66969 2.06486 2.06663 2.11672 1.96641 1.79276 1.87889 1.86029 1.82117 2.22836 2.01645 2.03631 2.17714 2.06523 2.04082 2.14297 1.97447 2.16499 2.01434 2.18214 2.08671 1.87951 1.84201 1.89995 1.88947 2.01926 1.92499 2.09553 2.08396 2.10350 2.05303 2.10410 2.12606 2.04284 2.13162 2.10872 2.12960 2.08008 2.07349 1.93351 1.92334 1.94882 1.88048 1.87064 1.90498 1.91382 1.92226 1.87832 1.91180 1.91017 1.92718 1.93109 1.95737 1.95632 1.86302 1.86588 1.88530 2.18836 2.16824 1.92619 2.15615 2.12977 1.99723 2.10138 2.18847 1.99166 2.08357 2.04375 2.15559 2.06554 2.03462 2.18302 2.07814 2.07837 2.12666 2.05785 2.09277 2.13257 2.09985 2.09281 2.09052 0.51404 -2.58732 2.89351 -0.20785 -1.41760 1.76423 2.72309 -1.54479 0.52143 0.48024 2.49554 -1.72143 -1.50510 0.51020 2.57642 -3.13297 0.01218 0.08053 -3.05750 -0.12754 2.98499 2.94144 -0.22921 -0.46080 2.70945 2.67915 -0.43379 -0.18771 2.96117 2.95551 -0.17880 -3.09657 0.04703 0.00036 -3.13922 3.10919 -0.01119 0.00843 -3.11195 -0.01474 3.11966 3.12496 -0.02382 1.24100 -2.96279 -0.84262 -1.89850 0.18089 2.30106 1.27633 -2.90058 -0.79573 -0.84209 1.26418 -2.91415 -2.99361 -0.88734 1.21751 -0.00285 3.14109 3.11729 -0.02196 3.13398 -0.01112 -0.00999 3.12810 0.00710 2.08510 -2.07381 -3.13205 -1.05405 1.07022 -3.12465 0.02411 0.02064 -3.11379 0.52542 -2.55013 -2.62334 0.58430 0.10325 -3.06403 -3.09732 0.01858 -0.08510 3.05435 3.11890 -0.02483 3.11486 -0.02146 -0.00158 -3.13791 -3.13039 0.01196 0.01331 -3.12753 -0.01151 3.13567 3.12466 -0.01134 0.00605 -3.14112 -3.13631 -0.00030</array>
                     </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">0.000069 0.000012 0.005477 0.001008</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">-1.914542e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 23 23 23 25 26 26 27 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">22 8 9 14 16 16 16 22 27 28 24 25 19 24 41 24 25 42 15 17 20 21 22 18 32 19 23 20 33 34 35 36 37 38 39 40 26 27 28 29 30 31 43 31 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.848 1.6365 1.6268 1.8937 2.0963 1.3931 1.4148 1.4325 1.3929 1.4248 1.2512 1.2514 1.4178 1.4084 1.0224 1.4319 1.4141 1.024 1.4151 1.4072 1.4159 1.5161 1.5296 1.4066 1.0954 1.4331 1.5182 1.4194 1.0916 1.1059 1.1014 1.1024 1.1005 1.1014 1.1088 1.1086 1.5192 1.4226 1.4165 1.4056 1.4 1.4106 1.0929 1.4128 1.0927 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 8 8 9 9 14 19 19 24 24 24 25 2 2 15 14 14 20 2 2 2 3 3 4 14 14 18 17 17 19 12 12 18 15 15 19 15 15 15 34 34 35 1 1 1 5 5 16 18 18 18 38 38 39 10 10 12 11 11 13 25 25 27 6 6 26 7 7 26 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 14 16 14 16 16 24 41 41 25 42 42 15 17 17 20 21 21 3 4 22 4 22 22 18 32 32 19 23 23 18 20 20 19 33 33 34 35 36 35 36 36 5 16 37 16 37 37 38 39 40 39 40 40 12 13 13 13 26 26 27 28 28 26 29 29 26 30 30 31 43 43 31 44 44 30 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">121.2831 112.6579 102.7126 107.6535 106.5887 104.3544 127.6787 115.5355 116.6667 124.7404 118.3286 116.931 122.7843 113.1296 124.0422 115.4135 125.0307 119.5557 107.6955 105.5323 108.8706 108.2556 115.6848 110.2959 120.0674 119.4003 120.5209 117.6295 120.5564 121.8139 117.0474 122.1325 120.8197 122.0182 119.1786 118.8018 110.7956 110.1951 111.6534 107.7486 107.1749 109.144 109.6541 110.1397 107.6157 109.5349 109.4443 110.4243 110.6428 112.1459 112.0914 106.7458 106.9049 108.0208 125.3869 124.2271 110.3641 123.5401 122.0307 114.4279 120.402 125.3849 114.1168 119.3776 117.1016 123.5052 118.3402 116.5824 125.0773 119.0674 119.0812 121.8507 117.9043 119.9081 122.1876 120.3139 119.9088 119.7765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 24 24 41 41 19 19 41 41 25 25 42 42 24 24 42 42 2 2 17 17 2 2 15 15 14 14 21 21 14 14 14 20 20 20 2 2 2 3 3 3 4 4 4 14 14 32 32 17 17 23 23 17 17 17 19 19 19 12 12 18 18 11 11 13 13 25 25 28 28 25 25 27 27 6 6 26 26 7 7 26 26 27 27 43 43 28 28 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">15 17 15 17 15 17 3 4 22 3 4 22 3 4 22 18 20 18 20 10 13 10 13 10 12 10 12 11 26 11 26 20 21 20 21 18 32 18 32 19 33 19 33 34 35 36 34 35 36 1 5 37 1 5 37 1 5 37 19 23 19 23 12 20 12 20 38 39 40 38 39 40 15 33 15 33 27 28 27 28 6 29 6 29 7 30 7 30 31 43 31 43 31 44 31 44 30 45 30 45 29 45 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">29.4267 -148.2518 165.7588 -11.9197 -81.2428 101.0787 156.0269 -88.5085 29.8811 27.5179 142.9826 -98.6278 -86.2393 29.2253 147.6149 -179.5516 0.6563 4.5816 -175.2105 -7.3186 171.0315 168.5079 -13.1419 -26.4305 155.1963 153.5146 -24.8586 -10.7563 169.6497 169.298 -10.296 -177.4085 2.6663 0.0149 -179.9103 178.1279 -0.6525 0.4833 -178.2971 -0.8402 178.7244 179.0893 -1.346 70.9507 -169.8966 -48.4309 -108.9716 10.1811 131.6468 73.1449 -166.1749 -45.575 -48.2431 72.4371 -166.963 -171.5059 -50.8257 69.7742 -0.1571 179.9822 178.6095 -1.2512 179.5604 -0.6446 -0.5807 179.2143 0.4139 119.4751 -118.8125 -179.4409 -60.3797 61.3327 -179.0309 1.4029 1.1847 -178.3815 30.1573 -146.0566 -150.2419 33.5442 5.9139 -175.5669 -177.4676 1.0516 -4.8666 175.0018 178.7109 -1.4207 178.4735 -1.231 -0.077 -179.7814 -179.3594 0.6865 0.7701 -179.184 -0.6625 179.6559 179.0334 -0.6482 0.3398 -179.9782 -179.7072</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.273747"
                                 y3="-1.212146"
                                 z3="-0.201923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.952187"
                                 y3="0.58036"
                                 z3="0.776306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.608778"
                                 y3="-1.883414"
                                 z3="0.228468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.680212"
                                 y3="-0.893261"
                                 z3="-1.378094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.946777"
                                 y3="-0.745162"
                                 z3="-2.343952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.382538"
                                 y3="-0.52318"
                                 z3="-2.69496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-5.92546"
                                 y3="0.200706"
                                 z3="1.90537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.488097"
                                 y3="1.80743"
                                 z3="0.216409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.389221"
                                 y3="0.144555"
                                 z3="2.079577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.574778"
                                 y3="1.446759"
                                 z3="-1.036617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.391736"
                                 y3="1.968437"
                                 z3="-0.566254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.945739"
                                 y3="-0.05903"
                                 z3="0.6314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.193599"
                                 y3="0.035337"
                                 z3="-0.118713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.256849"
                                 y3="0.474257"
                                 z3="0.662027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.481984"
                                 y3="1.170192"
                                 z3="-0.279874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.600698"
                                 y3="-0.694446"
                                 z3="-0.406823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.617084"
                                 y3="-0.361017"
                                 z3="1.60353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.242541"
                                 y3="-0.542046"
                                 z3="1.618065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.461202"
                                 y3="0.151442"
                                 z3="0.637551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.086312"
                                 y3="0.994777"
                                 z3="-0.283393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.075933"
                                 y3="2.08347"
                                 z3="-1.291367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.956532"
                                 y3="-0.349896"
                                 z3="-1.040563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.621739"
                                 y3="-1.437128"
                                 z3="2.641292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.866663"
                                 y3="0.580706"
                                 z3="-0.25236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.385344"
                                 y3="0.780872"
                                 z3="-0.395624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.591188"
                                 y3="-0.104678"
                                 z3="-0.395952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.075384"
                                 y3="-0.692298"
                                 z3="-1.574965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.353915"
                                 y3="-0.323532"
                                 z3="0.761502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.244832"
                                 y3="-1.456281"
                                 z3="-1.61857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.52834"
                                 y3="-1.078804"
                                 z3="0.76874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.968886"
                                 y3="-1.63842"
                                 z3="-0.436052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.230119"
                                 y3="-0.87922"
                                 z3="2.357036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.4890"
                                 y3="1.543415"
                                 z3="-1.024563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.426228"
                                 y3="1.535674"
                                 z3="-2.180539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.358687"
                                 y3="2.834848"
                                 z3="-1.65737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.947043"
                                 y3="2.658595"
                                 z3="-0.914161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.175638"
                                 y3="0.754416"
                                 z3="-1.024835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.371387"
                                 y3="-1.853933"
                                 z3="3.332856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.101091"
                                 y3="-0.899546"
                                 z3="3.271634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.121403"
                                 y3="-2.300252"
                                 z3="2.180638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.315911"
                                 y3="-0.670031"
                                 z3="1.36563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.294595"
                                 y3="-0.951825"
                                 z3="0.134957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.591733"
                                 y3="-1.89459"
                                 z3="-2.555926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.096909"
                                 y3="-1.222976"
                                 z3="1.688688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.890659"
                                 y3="-2.226235"
                                 z3="-0.452425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.7136159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.899073 0.000000 2.781708 2.607953 0.000000 3.794543 2.624303 2.103254 0.000000 2.562657 3.933371 3.114997 2.468224 0.000000 13.899066 10.957830 11.454505 10.155296 12.336308 0.000000 14.424088 10.942675 11.840363 11.156083 13.588447 4.688476 0.000000 4.129490 1.451339 3.692836 3.238649 3.898579 11.492542 11.649182 0.000000 3.919996 1.442026 2.754536 3.679028 4.773383 11.801393 11.316161 2.499265 0.000000 10.235230 6.829247 8.018352 6.687092 8.895535 4.596716 5.397812 7.182225 7.739747 0.000000 13.063817 9.541390 10.746098 9.547180 11.793460 3.423629 3.403837 9.912093 10.295343 2.903212 0.000000 9.328613 5.934252 6.815602 6.032026 8.462583 5.564647 5.146658 6.711940 6.501568 2.333532 4.173715 0.000000 11.535301 8.212913 9.015763 8.027779 10.410960 3.426433 3.404016 8.867044 8.860542 2.335646 2.317909 2.371592 0.000000 5.362801 1.702495 3.358297 2.838690 4.913091 9.322191 9.270142 2.637118 2.581697 5.213039 7.889366 4.236399 6.512333 0.000000 6.263077 2.750513 4.399973 3.208759 5.278577 8.399456 8.740727 3.112729 3.882134 4.135997 6.925838 3.753757 5.790174 1.404250 0.000000 2.730419 1.856203 1.348074 1.352845 2.359443 11.220355 11.789820 2.580791 2.632647 7.514576 10.342393 6.658641 8.829227 2.828769 3.635845 0.000000 5.998493 2.650131 3.627495 3.664678 5.871663 9.082801 8.566312 3.856032 2.857791 5.273532 7.697914 3.705393 6.073488 1.411882 2.431062 3.613121 0.000000 7.293781 3.966085 4.774335 4.573609 6.948176 7.905328 7.212105 5.050685 4.228400 4.352007 6.543612 2.448547 4.798865 2.450371 2.840801 4.808007 1.386489 0.000000 7.974958 4.513554 5.550273 4.791062 7.194160 6.760920 6.511470 5.309363 5.134672 2.936988 5.319927 1.422610 3.734031 2.814330 2.441942 5.312312 2.417345 1.432768 0.000000 7.519067 4.029850 5.385043 4.204661 6.451228 7.068654 7.388246 4.503989 4.982121 2.802327 5.571089 2.465073 4.389223 2.424044 1.406657 4.821658 2.782430 2.449852 1.396465 0.000000 6.250219 3.170953 4.945844 3.382626 4.908414 8.961609 9.735964 2.857993 4.524816 4.701001 7.503673 4.945825 6.699030 2.537330 1.486597 3.856640 3.816607 4.326599 3.780248 2.481906 0.000000 1.783773 2.860732 2.403863 2.364488 1.362040 12.450691 13.226012 2.896608 3.526502 8.718442 11.592361 8.082447 10.199185 4.155201 4.786533 1.535782 5.081551 6.305150 6.727311 6.069673 4.587289 0.000000 8.166255 5.128471 5.558008 5.737810 8.083166 8.084691 6.788954 6.331560 5.054318 5.164156 6.857197 2.897552 4.933821 3.809815 4.334956 5.884948 2.493264 1.494510 2.562090 3.831941 5.820952 7.407276 0.000000 10.297804 6.896004 7.885766 6.804515 9.154748 4.421113 4.612378 7.471084 7.633873 1.204286 2.898331 1.427724 1.440850 5.205556 4.388506 7.577028 4.943193 3.798185 2.528866 2.982026 5.269449 8.907079 4.317062 0.000000 12.816483 9.412923 10.361968 9.271045 11.599212 2.825225 2.828979 9.945514 10.103150 2.958641 1.199778 3.686610 1.432745 7.721124 6.879329 10.094440 7.371196 6.121940 4.995262 5.476986 7.626911 11.416336 6.262049 2.530681 0.000000 13.910448 10.630438 11.357510 10.348339 12.704546 2.346085 2.345438 11.259738 11.258763 4.353040 2.401144 4.757913 2.417623 8.929851 8.174037 11.207420 8.452181 7.137745 6.145336 6.768344 8.983805 12.566660 7.042779 3.789783 1.496081 0.000000 14.424044 11.347046 11.882372 10.759275 13.044954 1.327790 3.596201 11.965440 12.062055 5.012069 3.306309 5.619816 3.309805 9.667241 8.852947 11.734371 9.261295 7.985615 6.952272 7.470226 9.567232 13.047362 7.948777 4.591640 2.533241 1.403501 0.000000 14.686263 11.342186 12.075735 11.254085 13.664919 3.595909 1.329223 12.044558 11.826144 5.404379 3.296393 5.416203 3.300176 9.644332 9.021573 12.017293 9.010507 7.647718 6.832773 7.628022 9.946354 13.431907 7.309819 4.688389 2.536517 1.403335 2.381732 0.000000 15.585018 12.595658 12.992663 11.940749 14.227917 2.344660 4.111508 13.272017 13.261156 6.396548 4.579980 6.833246 4.570228 10.918489 10.163730 12.925029 10.432589 9.129465 8.188884 8.786259 10.915818 14.256119 8.945934 5.911053 3.831073 2.460927 1.397562 2.782372 0.000000 15.832433 12.590331 13.172819 12.397260 14.809766 4.112226 2.344845 13.344027 13.041406 6.714364 4.572327 6.662540 4.562769 10.896958 10.313300 13.187165 10.204985 8.828240 8.084769 8.922945 11.255871 14.615622 8.370104 5.987588 3.833088 2.461298 2.784497 1.396339 2.433540 0.000000 16.249912 13.166128 13.596123 12.705998 15.063698 3.610488 3.611126 13.906473 13.709355 7.124860 5.081572 7.277260 5.070062 11.475465 10.822817 13.602410 10.856077 9.501148 8.684619 9.431524 11.686405 14.993126 9.127398 6.495798 4.323931 2.829739 2.403668 2.402332 1.398491 1.399562 0.000000 5.665447 2.755830 3.346226 4.006765 5.994231 9.991361 9.230107 4.110819 2.405581 6.325669 8.645661 4.592202 6.944775 2.169256 3.422439 3.645916 1.100962 2.147145 3.418449 3.883251 4.702356 5.070505 2.682482 5.909105 8.266095 9.273312 10.103859 9.731815 11.218870 10.876900 11.566998 0.000000 8.298924 4.908222 6.286921 4.860929 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8.412392 8.952466 8.117284 10.539137 3.542834 3.374039 9.206291 8.966173 3.175462 3.197397 2.561379 1.024225 6.725543 6.167974 8.915493 6.119944 4.790943 3.946620 4.812133 7.199378 10.335849 4.674923 2.130177 2.115062 2.504768 3.274748 3.185396 4.351288 4.282803 4.758830 6.893098 4.678280 7.531178 7.036400 8.159479 10.671558 5.728154 4.476600 4.203821 2.347159 0.000000 16.053676 13.212838 13.490977 12.368936 14.585417 2.603966 5.202874 13.873455 13.933814 7.048167 5.396457 7.595891 5.385927 11.561072 10.772793 13.420105 11.129819 9.863872 8.901365 9.424506 11.455268 14.708311 9.730440 6.649055 4.701695 3.445497 2.169586 3.873725 1.091371 3.423876 2.168348 11.928145 8.914213 11.545696 11.053771 12.512803 15.081005 10.724594 9.542551 9.060467 7.500939 5.157039 0.000000 16.479469 13.204672 13.799068 13.144150 15.582137 5.203258 2.605573 13.996548 13.560923 7.555989 5.384997 7.322012 5.375174 11.525730 11.023405 13.867045 10.748947 9.364506 8.731276 9.650859 12.026875 15.323745 8.773149 6.770296 4.704836 3.446005 3.875515 2.169493 3.423218 1.091036 2.168756 11.351935 9.419792 12.464500 11.703911 12.918908 15.637262 9.630681 8.157416 8.303204 6.811171 5.054683 4.327010 0.000000 17.196161 14.177840 14.519463 13.667561 16.018609 4.498474 4.499072 14.948793 14.695123 8.206965 6.152117 8.306215 6.138613 12.493863 11.870236 14.572161 11.837827 10.478796 9.710752 10.485392 12.746635 15.968720 10.033917 7.566734 5.416990 3.923099 3.396886 3.395433 2.159044 2.159573 1.093371 12.514822 10.124999 12.994000 12.394121 13.743411 16.350469 10.944247 9.637698 9.389130 7.943796 5.769322 2.494376 2.494180 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3743127 0.0375613 0.0369156</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="354">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.5245 -5.9642 1.7435</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.5488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.3617 -197.2848 -195.0517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">31.6683 -12.2431 -4.8978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5377 -2.3854 -0.1523 31.6683 -12.2431 -4.8978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-913.7876 14.9846 14.1278 -125.6553 -142.8887 -56.9388 -148.9162 -0.2495 4.1374 -42.8804</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28153.6074 -1547.3362 -1953.0476 1286.2030 -459.0449 -116.3365 68.9214 -302.2038 33.8986 -5363.9281 -5580.5968 -544.4162 -20.0640 -97.4395 25.2736</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="8.459408"
                                 y3="-0.501417"
                                 z3="0.48508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.048089"
                                 y3="0.597065"
                                 z3="0.924368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.838161"
                                 y3="-2.066946"
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                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
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                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
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                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
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                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.7136159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 6.114186 3.329910 5.098525 3.315043 5.390699 9.941826 9.166777 3.108785 4.861224 4.848290 7.706161 5.015851 6.803964 2.600786 1.516104 3.977263 3.903897 4.420088 3.855644 2.533963 0.000000 1.847966 2.967876 2.475358 2.417095 1.432542 13.985612 12.266327 3.057114 3.812965 9.001675 11.898433 8.334890 10.443258 4.394525 4.938911 1.529562 5.335900 6.586515 6.969390 6.260505 4.644569 0.000000 8.397643 5.287783 6.031111 6.167173 8.623551 8.947120 5.356386 6.597032 5.129457 5.200962 6.844761 2.878268 4.796581 3.832903 4.422648 6.274418 2.540599 1.518151 2.579200 3.880695 5.938227 7.742919 0.000000 10.457918 7.079571 8.216655 7.072512 9.803738 5.151792 4.004442 7.753864 7.824372 1.251151 2.931969 1.408379 1.431865 5.193477 4.450144 7.876201 4.959195 3.782017 2.536702 3.034896 5.385283 9.169150 4.268681 0.000000 12.973213 9.587715 10.650132 9.514923 12.245989 2.879306 2.974476 10.233349 10.259268 2.986608 1.251440 3.649706 1.414147 7.699441 6.950011 10.369979 7.353138 6.062264 4.984265 5.535217 7.773879 11.669549 6.127975 2.521473 0.000000 14.138927 10.816009 11.655948 10.638112 13.375987 2.430723 2.439796 11.573995 11.393675 4.422740 2.427052 4.767948 2.466685 8.922780 8.270375 11.502385 8.441337 7.089744 6.163221 6.858303 9.158199 12.855670 6.902735 3.830115 1.519162 0.000000 15.323365 12.032484 12.853016 11.705626 14.415792 1.392950 3.696657 12.714621 12.694622 5.328333 2.967558 6.057442 3.725705 10.141858 9.384040 12.650893 9.750863 8.425998 7.418791 7.975752 10.140682 13.963105 8.304954 4.977438 2.553257 1.422625 0.000000 14.326958 11.054293 11.722264 10.957587 13.694643 3.672632 1.424783 11.971715 11.451325 5.301376 3.675724 5.023455 3.010648 9.185153 8.733763 11.730202 8.502574 7.107364 6.428457 7.355051 9.786438 13.155332 6.625945 4.437658 2.608932 1.416505 2.382671 0.000000 16.501076 13.249169 13.934217 12.876855 15.583635 2.387452 4.204310 14.003104 13.842083 6.690491 4.343339 7.230175 4.924157 11.358565 10.666830 13.817350 10.880699 9.526341 8.615503 9.260279 11.470686 15.163193 9.253599 6.254181 3.867509 2.491421 1.405590 2.780027 0.000000 15.552857 12.340948 12.869144 12.182050 14.900324 4.198570 2.403156 13.311074 12.677262 6.669409 4.870279 6.365198 4.396828 10.487951 10.082563 12.955542 9.744907 8.348786 7.754843 8.716017 11.148926 14.401186 7.737913 5.823396 3.910059 2.499150 2.806656 1.399990 2.448994 0.000000 16.605437 13.386763 13.938924 13.094479 15.808906 3.680083 3.694147 14.274561 13.829529 7.264532 5.126771 7.356133 5.188335 11.510949 10.978113 13.955492 10.873215 9.486946 8.757792 9.585025 11.927680 15.364870 8.997666 6.605350 4.392946 2.876622 2.427394 2.409789 1.410649 1.412751 0.000000 5.726219 2.801735 3.774961 4.350429 6.378279 11.017323 8.004571 4.283298 2.386774 6.416178 8.730857 4.604202 6.898021 2.166472 3.466210 3.967360 1.095370 2.177932 3.435332 3.907205 4.766853 5.314494 2.758903 5.924602 8.238965 9.248386 10.594230 9.182691 11.668150 10.365519 11.559668 0.000000 8.341185 5.076297 6.552002 5.006896 7.589181 7.299981 6.638270 5.413378 6.218516 2.152521 5.038776 2.710554 4.131526 3.392334 2.168748 5.850243 3.903994 3.458776 2.167782 1.091646 2.720751 6.926192 4.745154 2.711712 5.053364 6.447723 7.437567 7.136606 8.772008 8.511045 9.244876 4.998462 0.000000 5.669615 3.429191 4.618720 2.557996 4.534118 10.414878 9.675625 3.275966 5.028294 5.445687 8.355714 5.604008 7.346414 3.005573 2.170734 3.450427 4.315958 4.926125 4.446674 3.195437 1.105885 4.013546 6.419139 5.971659 8.351903 9.671349 10.619665 10.279895 11.918131 11.607477 12.369140 5.095435 3.379132 0.000000 7.172115 4.407688 6.131527 4.229186 6.289388 9.240575 8.972948 4.094461 5.901775 4.277971 7.056599 4.954280 6.444197 3.479389 2.159756 5.029959 4.647978 4.891097 4.027148 2.609963 1.101392 5.654080 6.381498 5.033571 7.260560 8.684373 9.564314 9.448810 10.923810 10.818958 11.493064 5.605304 2.335838 1.782876 0.000000 5.733339 3.089546 5.262328 3.711303 5.361186 10.795198 9.964617 2.376051 4.598450 5.683081 8.449259 5.779101 7.641421 2.880621 2.178792 4.035356 4.237306 4.949526 4.563528 3.333892 1.102354 4.447061 6.443200 6.212511 8.585386 10.005527 11.006039 10.626720 12.351890 12.003890 12.806173 4.955831 3.587728 1.777112 1.795711 0.000000 2.420135 2.975069 3.391166 2.767497 2.076764 13.851478 12.416280 2.482361 4.075809 8.795002 11.696914 8.349821 10.427183 4.385408 4.717475 2.173834 5.519516 6.745625 6.975287 6.098243 4.145283 1.100519 8.018825 9.087831 11.583291 12.848412 13.920140 13.249106 15.171966 14.540345 15.458418 5.631443 6.664015 3.577923 5.099421 3.764743 0.000000 8.002095 5.151941 5.717757 6.255567 8.499331 10.026599 6.245462 6.566925 4.669113 6.256819 7.933272 3.963017 5.886944 4.032268 4.915883 6.133946 2.627766 2.167204 3.484401 4.647535 6.412973 7.574254 1.101385 5.361427 7.211493 7.936743 9.345455 7.569578 10.246641 8.609787 9.912097 2.382119 5.606161 6.836517 6.998078 6.804701 7.941081 0.000000 9.225691 5.977547 7.024351 7.083956 9.555267 8.617617 4.923231 7.148389 5.788838 5.166716 6.433367 2.890724 4.554785 4.491833 4.948764 7.179418 3.282556 2.191648 2.923368 4.258517 6.436168 8.605502 1.108796 4.172069 5.763001 6.519890 7.937205 6.212817 8.871212 7.322700 8.595048 3.524399 5.003602 7.055254 6.767937 6.881645 8.793897 1.773755 0.000000 8.937108 5.988688 6.322530 6.418714 8.923014 8.537510 4.757459 7.354350 5.907451 5.213948 6.702064 2.894610 4.472784 4.488055 4.951059 6.675198 3.278001 2.190839 2.928655 4.268748 6.437154 8.189368 1.108625 4.174411 5.828995 6.424996 7.808944 6.033640 8.669093 7.065982 8.337659 3.528013 5.024464 6.801650 6.820573 7.076789 8.541559 1.775445 1.794168 0.000000 9.898651 6.538150 7.503388 6.936511 9.641269 6.571191 3.559781 7.542313 6.870317 3.227870 4.483346 1.022435 2.417372 4.710502 4.553287 7.455887 3.935162 2.536520 2.074950 3.366929 5.887439 8.886118 2.392238 2.078804 3.741387 4.622214 6.001875 4.597874 7.054049 5.872351 6.992867 4.655026 3.714967 6.464151 5.911330 6.597995 8.982325 3.485972 2.219944 2.277011 0.000000 11.751623 8.483515 9.204138 8.391938 11.136672 4.633058 1.995658 9.411064 8.964260 3.228640 3.224069 2.488765 1.024000 6.610289 6.167349 9.149386 5.999373 4.634180 3.867441 4.813786 7.275549 10.564331 4.430816 2.119044 2.088089 2.557874 3.915020 2.599795 4.909777 3.917463 4.904357 6.761407 4.714935 7.753734 7.042810 8.127766 10.651630 5.475376 4.226484 3.919574 2.211838 0.000000 17.381334 14.147367 14.836574 13.688328 16.370993 2.587214 5.296846 14.844561 14.801649 7.426174 4.995336 8.175997 5.851017 12.259387 11.498091 14.678536 11.846564 10.510627 9.540819 10.097249 12.215467 15.991992 10.298198 7.118521 4.711846 3.463402 2.159488 3.872415 1.092891 3.450455 2.193504 12.663898 9.534504 12.643735 11.606004 13.102669 15.971679 11.303865 9.926078 9.718127 8.064009 5.916129 0.000000 15.740727 12.592158 13.004569 12.500553 15.192227 5.290972 2.603034 13.656778 12.799499 7.389500 5.794536 6.767285 5.042328 10.782250 10.511660 13.199240 9.921390 8.533366 8.112309 9.188425 11.668832 14.679020 7.745554 6.429696 4.770694 3.471013 3.898827 2.163193 3.452133 1.092677 2.198733 10.442183 9.099624 12.115108 11.426800 12.508533 14.883806 8.519556 7.325206 7.025002 6.139696 4.397113 4.376202 0.000000 17.578194 14.396146 14.863829 14.072822 16.773577 4.558447 4.574115 15.319355 14.798755 8.351820 6.194041 8.390665 6.260303 12.529508 12.029507 14.930292 11.851727 10.463381 9.786947 10.643635 12.994120 16.353005 9.899159 7.680868 5.486111 3.970220 3.420620 3.405595 2.173560 2.174029 1.093612 12.501737 10.320821 13.416084 12.570016 13.880117 16.476085 10.771729 9.495123 9.199500 7.982992 5.921843 2.532773 2.538038 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3758439 0.0359279 0.0349269</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= 311 311 311 312 313 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24753 NPrTT= 126944 LenC2= 16756 LenP2D= 50091.</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= 354 RedAO= T EigKep= 3.47D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 305 307 307 307 307 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.93210662291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.22741532561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.704691297305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.53183061183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.304415286225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.62077756651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088946954673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.74202227344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121244706937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.79323084280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051208569361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80234910959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009118266788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80284177719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492667596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80294542499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103647800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80295167008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006245095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80295326430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001594221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80295987964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006615331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296742672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007547083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296473154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002695181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296777640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003044866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296788301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296788548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296788569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.80296788576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-2459.80296789</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">2.453542570897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.263329901249e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.303733118367e+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=      398836 IEndB=      398836 NGot=   402653184 MDV=   402396659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396659 LenY=   402270902</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">-3.35379113e+00 -2.34647844e+00 6.85957389e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 16 9 9 9 9 9 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025313743 -0.010311095 0.017366799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059744410 -0.053661234 -0.065659394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008075128 -0.048066412 0.037849766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040250521 0.008519947 -0.048543212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002181069 -0.014148997 -0.050516608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031945301 0.008719387 -0.050416193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020319728 0.024991475 0.052144813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068640297 0.161435004 -0.068044861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056969845 -0.059200660 0.179370404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012746718 0.049426998 -0.043554177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004758371 0.073499096 -0.012215231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001858310 0.002146215 -0.002946392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339688 0.000521739 0.001602869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072385807 -0.009551425 0.002224181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503095 0.004122929 -0.006027331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026880100 -0.010932812 -0.020278318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014664371 -0.005171036 0.007179022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004560440 0.003782389 -0.003825772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011479421 -0.010039441 0.006648386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002245266 0.010115216 -0.009792355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010569330 0.022919739 -0.013767475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458705 0.043792357 0.022098835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450462 -0.005928262 0.008117835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011768678 -0.051726303 0.046463315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020421801 -0.068184273 0.014367485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009273115 -0.004768865 -0.000868059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024544689 -0.007784458 0.036563029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015656224 -0.018895781 -0.037860979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358764 -0.003611138 -0.006317164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006216093 -0.002061230 0.005229423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009035754 -0.005715884 0.000368491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485673 0.001976746 -0.002350414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003683573 -0.002808498 0.005040288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614476 -0.003371589 -0.002545217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005102288 -0.002580632 0.000393674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694563 -0.005620025 -0.000947261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006346122 -0.014153699 0.005586775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556624 0.000893804 -0.001139094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005554399 0.001625303 0.002725028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004800502 -0.004494916 -0.001788194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762712 0.002259239 -0.001858314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334737 0.000664761 -0.000363474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001824249 0.000535927 -0.002262709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209039 0.001197508 0.002550831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371763 -0.000357113 -0.000003053</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.179370404</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032232424</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">-2459.92333246383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336262035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030156525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92335879248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003827866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336284682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004054331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336293065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336295607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336296115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336296119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336296121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92336296125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-2459.92336296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.450448984784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.244967028110e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.214341800145e+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=      398836 IEndB=      398836 NGot=   402653184 MDV=   402396659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396659 LenY=   402270902</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="354">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                     <array dataType="xsd:string" dictRef="x:label" size="354">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="354">-100.731121 -88.305169 -24.335855 -24.335791 -24.328918 -24.306138 -24.303929 -18.784134 -18.783317 -18.774315 -18.773279 -14.078511 -14.071633 -10.123716 -10.075271 -10.071188 -10.051694 -10.043085 -10.037728 -9.990825 -9.979453 -9.971874 -9.965316 -9.960096 -9.959758 -9.955668 -9.954195 -9.944575 -9.931274 -9.929176 -9.903641 -9.209779 -7.897660 -7.036492 -7.021759 -7.020787 -5.917716 -5.915504 -5.914554 -1.196347 -1.154730 -1.142837 -1.138144 -1.131692 -1.008891 -0.984296 -0.983204 -0.909080 -0.896678 -0.876424 -0.840089 -0.820036 -0.818616 -0.755320 -0.748482 -0.730942 -0.728593 -0.719499 -0.687932 -0.672677 -0.648339 -0.626247 -0.613961 -0.604232 -0.598375 -0.587205 -0.563531 -0.560509 -0.546979 -0.535089 -0.534509 -0.522695 -0.520528 -0.506162 -0.497543 -0.485791 -0.476149 -0.470502 -0.464802 -0.459408 -0.455497 -0.451561 -0.448972 -0.431559 -0.420005 -0.417680 -0.413981 -0.412771 -0.410944 -0.409953 -0.399969 -0.397623 -0.394550 -0.391667 -0.391034 -0.390664 -0.389441 -0.386969 -0.381862 -0.377788 -0.363339 -0.362413 -0.352147 -0.350719 -0.349680 -0.346212 -0.345647 -0.343706 -0.339405 -0.308284 -0.298822 -0.290173 -0.277418 -0.269685 -0.266727 -0.263727 -0.261052 -0.257392 -0.254812 -0.251495 -0.247329 -0.233582 -0.228446 -0.121754 -0.116908 -0.096307 -0.081508 -0.074891 -0.066614 -0.063385 -0.040049 -0.033979 -0.024620 -0.023378 -0.013853 0.003463 0.013020 0.045931 0.046426 0.057556 0.067442 0.073553 0.074504 0.083876 0.094000 0.097616 0.098484 0.104910 0.106969 0.111827 0.119646 0.123811 0.126401 0.137165 0.140482 0.146632 0.147585 0.156720 0.162429 0.168114 0.173106 0.186121 0.189581 0.193698 0.208102 0.213197 0.218661 0.220874 0.222736 0.227122 0.230112 0.238159 0.240078 0.247595 0.250772 0.266147 0.267629 0.271388 0.280296 0.286191 0.287593 0.291810 0.293969 0.301559 0.306216 0.309714 0.314108 0.318464 0.320071 0.324243 0.328499 0.335975 0.340401 0.343195 0.346182 0.348690 0.349224 0.352614 0.356388 0.359550 0.368414 0.370946 0.379921 0.382352 0.392408 0.400163 0.403055 0.409828 0.419269 0.423760 0.432096 0.446970 0.460883 0.466338 0.474108 0.477276 0.484977 0.488242 0.494871 0.509080 0.515708 0.521712 0.531916 0.536043 0.553303 0.557835 0.570382 0.573777 0.584470 0.590161 0.593106 0.596699 0.612370 0.623354 0.633468 0.639874 0.653427 0.660097 0.660468 0.675682 0.685766 0.701995 0.717025 0.720121 0.721309 0.736723 0.744521 0.755420 0.755605 0.776871 0.785769 0.788584 0.798195 0.808446 0.819394 0.825373 0.836726 0.837663 0.851159 0.866192 0.870576 0.877864 0.882397 0.892187 0.901574 0.915894 0.919557 0.925089 0.938749 0.945859 0.947937 0.956922 0.964689 0.971611 0.989477 0.997743 1.012450 1.023673 1.027466 1.032057 1.039486 1.044822 1.049298 1.059516 1.067999 1.081765 1.087280 1.097466 1.100629 1.119843 1.131604 1.148214 1.156662 1.165418 1.170026 1.180916 1.188464 1.195162 1.225179 1.291420 1.295193 1.325424 1.337176 1.373083 1.377293 1.432979 1.465233 1.514840 1.661594 1.697332 1.818606 1.847923 1.852104 1.933512 1.972243 5.074675 5.119451 5.157069 5.867755 5.873060 5.883763 7.397788 8.611366 22.209267 22.268952 22.284822 22.376186 22.457271 22.471283 22.495221 22.507859 22.531118 22.589709 22.593782 22.600723 22.612205 22.627342 22.651459 22.710685 22.713933 22.779416 31.429831 31.487454 41.413508 41.428748 41.518230 41.524545 52.904285 52.911672 52.926750 52.946362 52.970617 191.646835 217.485072</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="354">137.016980 121.097815 37.167136 37.166884 37.167909 37.168279 37.167250 29.118572 29.118995 29.116552 29.116702 22.044588 22.043992 15.961608 15.959419 15.959379 15.957555 15.956580 15.956664 15.955844 15.952760 15.952595 15.956051 15.954205 15.955311 15.954158 15.954869 15.953102 15.955742 15.952768 15.954980 21.398252 18.405281 20.478263 20.497818 20.498916 17.466943 17.473239 17.475944 3.438187 3.672126 3.873467 3.650976 3.669350 2.351919 2.618950 2.619567 2.165291 2.848417 2.083394 1.638287 2.533455 1.684448 1.653587 1.662426 2.084472 1.922620 2.326719 1.514464 2.039874 1.997067 1.604193 1.953906 2.079690 2.348962 1.557378 1.815188 1.701728 1.537948 2.309583 2.236046 2.221964 2.162077 1.921464 1.622176 1.634830 2.212139 2.266788 2.118931 1.459804 1.554338 2.468570 1.834289 1.440894 2.351038 1.465789 1.893750 2.373481 2.332864 2.304294 2.560759 1.651544 1.933456 1.731005 2.908497 1.981748 2.257719 1.756570 2.604633 1.833565 1.923909 2.070415 2.716967 1.523823 1.968425 2.965291 2.757827 1.426090 1.478637 1.523413 2.481579 2.417317 1.540548 2.161870 2.254292 1.778476 2.280946 2.337230 2.245029 2.146017 1.624485 2.104822 2.034522 2.736945 2.253378 2.368296 1.746191 2.919271 1.636000 2.155299 2.207061 3.017637 2.652271 2.803077 2.269699 3.000998 1.595173 2.793737 2.649988 2.154447 2.298142 1.788657 2.361527 1.940705 1.426186 1.595152 1.866566 1.447459 1.553106 1.397306 1.240148 2.038613 1.369528 1.602094 1.930787 1.156879 1.853346 1.562213 1.457076 1.409830 1.438638 1.568425 1.689797 1.305064 1.454334 1.593459 1.523073 1.713414 1.321051 1.786856 1.603062 1.642386 1.311756 1.593035 1.748464 1.604196 1.542101 1.650423 1.485917 1.828241 1.908511 1.822643 1.461460 1.666407 1.754061 1.984040 1.727155 1.742128 1.698147 1.795881 2.145331 2.087328 1.681576 1.989776 2.190037 2.179028 2.217101 2.078258 1.898011 1.960930 2.334814 1.810298 2.143338 1.893101 1.735197 1.733559 1.963377 2.034769 2.225398 1.977683 2.246213 2.380964 2.081886 2.545074 1.795884 2.370808 2.056497 2.273856 2.174494 1.887858 2.404037 2.474830 2.301861 2.702414 2.985736 2.944690 2.525231 2.715166 2.331639 2.117365 3.200439 2.624402 2.373450 2.715152 2.582553 2.532958 2.457870 2.651566 2.742107 2.805649 2.709324 2.544658 2.692097 2.702504 2.982708 2.642232 2.837987 2.663243 2.723108 2.546292 2.945988 2.666380 2.740701 2.902885 3.002992 2.742556 2.941849 3.043905 2.895037 2.993125 3.141236 3.079120 3.086248 2.948946 3.203482 2.999691 3.100037 3.038024 3.036386 2.943483 3.021437 2.970483 3.196959 3.037840 3.286106 3.105954 3.101796 3.093342 3.189601 3.029705 2.932854 2.932547 2.803838 3.055004 2.965993 3.188138 2.949045 2.721090 3.013226 3.181208 3.157563 2.990867 3.173893 2.906030 3.130571 2.978922 2.958683 2.737489 3.270414 2.964039 3.004907 3.350303 3.059871 3.352978 2.824705 4.625901 3.912346 4.682400 5.132220 5.021405 6.292301 6.341808 6.380257 6.458095 6.356288 13.857513 13.856668 13.872450 16.512353 16.532379 16.529102 29.768076 34.758500 57.408525 57.408223 57.406947 57.394314 57.379532 57.405535 57.405750 57.399325 57.414997 57.396126 57.411579 57.395660 57.394317 57.391055 57.396131 57.396811 57.385361 57.387316 80.073110 80.073281 105.855188 105.853236 105.845889 105.844649 135.437229 135.441553 135.436688 135.437310 135.433487 495.424970 561.704849</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.450448984784D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16625.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T06:08:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl S F F F F F O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.089664 1.035052 -0.095346 -0.117167 -0.119067 -0.138766 -0.145518 -0.577012 -0.533213 -0.164537 -0.109093 -0.510569 -0.490310 -0.385678 0.555619 0.158002 -0.403322 0.340942 0.342218 -0.504600 -0.879562 -0.333214 -0.856016 0.306620 0.190929 -0.173000 0.272314 0.279968 -0.402492 -0.403768 -0.124563 0.290480 0.317277 0.257341 0.243073 0.298610 0.324562 0.263883 0.236632 0.232979 0.328583 0.322381 0.267542 0.266853 0.245291</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-24.30614 -24.30393 -18.78413 -18.78332 -18.77431 -18.77328 -14.07851 -14.07163 -10.12372 -10.07527 -10.07119 -10.05169 -10.04308 -10.03773 -9.99083 -9.97945 -9.97187 -9.96532 -9.96010 -9.95976 -9.95567 -9.95420 -9.94457 -9.93127 -9.92918 -9.90364 -9.20978 -7.89766 -7.03649 -7.02176 -7.02079 -5.91772 -5.91550 -5.91455 -1.19635 -1.15473 -1.14284 -1.13814 -1.13169 -1.00889 -0.98430 -0.98320 -0.90908 -0.89668 -0.87642 -0.84009 -0.82004 -0.81862 -0.75532 -0.74848 -0.73094 -0.72859 -0.71950 -0.68793 -0.67268 -0.64834 -0.62625 -0.61396 -0.60423 -0.59838 -0.58720 -0.56353 -0.56051 -0.54698 -0.53509 -0.53451 -0.52269 -0.52053 -0.50616 -0.49754 -0.48579 -0.47615 -0.47050 -0.46480 -0.45941 -0.45550 -0.45156 -0.44897 -0.43156 -0.42001 -0.41768 -0.41398 -0.41277 -0.41094 -0.40995 -0.39997 -0.39762 -0.39455 -0.39167 -0.39103 -0.39066 -0.38944 -0.38697 -0.38186 -0.37779 -0.36334 -0.36241 -0.35215 -0.35072 -0.34968 -0.34621 -0.34565 -0.34371 -0.33940 -0.30828 -0.29882 -0.29017 -0.27742 -0.26968 -0.26673 -0.26373 -0.26105 -0.25739 -0.25481 -0.25149 -0.24733 -0.23358 -0.22845</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.12175 -0.11691 -0.09631 -0.08151 -0.07489 -0.06661 -0.06339 -0.04005 -0.03398 -0.02462 -0.02338 -0.01385 0.00346 0.01302 0.04593 0.04643 0.05756 0.06744 0.07355 0.07450 0.08388 0.09400 0.09762 0.09848 0.10491 0.10697 0.11183 0.11965 0.12381 0.12640 0.13717 0.14048 0.14663 0.14758 0.15672 0.16243 0.16811 0.17311 0.18612 0.18958 0.19370 0.20810 0.21320 0.21866 0.22087 0.22274 0.22712 0.23011 0.23816 0.24008 0.24760 0.25077 0.26615 0.26763 0.27139 0.28030 0.28619 0.28759 0.29181 0.29397 0.30156 0.30622 0.30971 0.31411 0.31846 0.32007 0.32424 0.32850 0.33597 0.34040 0.34319 0.34618 0.34869 0.34922 0.35261 0.35639 0.35955 0.36841 0.37095 0.37992 0.38235 0.39241 0.40016 0.40305 0.40983 0.41927 0.42376 0.43210 0.44697 0.46088 0.46634 0.47411 0.47728 0.48498 0.48824 0.49487 0.50908 0.51571 0.52171 0.53192 0.53604 0.55330 0.55784 0.57038 0.57378 0.58447 0.59016 0.59311 0.59670 0.61237 0.62335 0.63347 0.63987 0.65343 0.66010 0.66047 0.67568 0.68577 0.70199 0.71702 0.72012 0.72131 0.73672 0.74452 0.75542 0.75560 0.77687 0.78577 0.78858 0.79820 0.80845 0.81939 0.82537 0.83673 0.83766 0.85116 0.86619 0.87058 0.87786 0.88240 0.89219 0.90157 0.91589 0.91956 0.92509 0.93875 0.94586 0.94794 0.95692 0.96469 0.97161 0.98948 0.99774 1.01245 1.02367 1.02747 1.03206 1.03949 1.04482 1.04930 1.05952 1.06800 1.08177 1.08728 1.09747 1.10063 1.11984 1.13160 1.14821 1.15666 1.16542 1.17003 1.18092 1.18846 1.19516 1.22518 1.29142 1.29519 1.32542 1.33718 1.37308 1.37729 1.43298 1.46523 1.51484 1.66159 1.69733 1.81861 1.84792 1.85210 1.93351 1.97224 5.07467 5.11945 5.15707 5.86776 5.87306 5.88376 7.39779 8.61137 22.20927 22.26895 22.28482 22.37619 22.45727 22.47128 22.49522 22.50786 22.53112 22.58971 22.59378 22.60072 22.61220 22.62734 22.65146 22.71068 22.71393 22.77942 31.42983 31.48745 41.41351 41.42875 41.51823 41.52454 52.90428 52.91167 52.92675 52.94636 52.97062 191.64683 217.48507</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="354">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="354">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="354">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="354">0.74387 1.22397 0.97467 1.01145 1.10061 0.90714 1.79193 1.80358 1.79105 0.22827 0.22696 0.22800 0.78456 0.93716 0.77684 0.74807 0.94767 0.70296 0.74106 1.22733 0.97841 1.00478 1.13109 0.64719 1.79766 1.79672 1.79652 0.20951 0.20917 0.20885 0.70375 0.69553 0.69685 0.53325 0.40948 0.36140 1.13104 0.86122 1.03390 0.91180 1.41732 1.15249 1.33400 0.48518 0.33916 0.44361 1.13104 0.86123 1.03037 0.92054 1.27987 1.40050 1.22166 0.41796 0.49616 0.38881 1.13105 0.86128 1.02908 0.92422 1.37765 1.32204 1.19828 0.48452 0.43809 0.38546 1.13100 0.86128 1.03023 0.91520 1.42779 1.27170 1.21333 0.48845 0.42016 0.39421 1.13098 0.86134 1.02379 0.92218 1.23976 1.40138 1.27536 0.42325 0.50227 0.44197 1.13287 0.85891 0.97865 1.02033 1.17873 0.92144 1.15820 0.47256 0.33745 0.47336 1.13289 0.85885 0.98384 1.01551 1.23437 1.16186 0.85717 0.48947 0.47079 0.29909 1.13254 0.85913 0.97890 0.85677 1.28302 1.03488 1.05924 0.40638 0.30295 0.28450 1.13257 0.85908 0.98373 0.85926 1.32226 1.03453 1.00493 0.41878 0.21119 0.32752 1.15911 0.83115 0.81987 0.75450 0.97235 1.12837 1.02675 0.15381 0.41610 0.23603 1.15917 0.83108 0.82484 0.74451 0.95531 1.02862 1.13398 0.14512 0.24428 0.43354 1.17442 0.81375 0.73994 0.65464 0.74394 0.90009 0.93019 -0.00943 0.20478 0.13349 1.17443 0.81384 0.75897 0.41564 0.91392 0.79420 0.85818 -0.24336 0.07244 -0.08532 1.17486 0.81376 0.78920 0.46528 0.83502 0.74137 0.73733 0.02961 0.08728 0.08523 1.17436 0.81393 0.75257 0.56585 0.92297 0.80708 0.89335 0.04824 0.19917 0.22346 1.17434 0.81394 0.74897 0.41108 0.90834 0.82496 0.86195 -0.09075 0.11351 -0.05625 1.17440 0.81393 0.76494 0.35510 0.80801 0.84766 0.91244 -0.07124 0.08305 -0.03643 1.17432 0.81393 0.74965 0.58941 0.91405 0.82667 0.89369 0.09249 0.23065 0.23572 1.17415 0.81429 0.72046 0.74412 0.94147 0.91760 0.88876 0.24312 0.20663 0.18513 1.17460 0.81397 0.75692 0.70438 0.80683 0.94427 0.72226 0.05137 0.19170 0.08722 1.17417 0.81431 0.71995 0.74698 0.92798 0.90957 0.90005 0.26872 0.18773 0.19222 1.17446 0.81434 0.79111 0.14199 0.83921 0.81709 0.83509 0.10794 0.10217 0.08734 1.17451 0.81405 0.78861 0.23822 0.86123 0.85953 0.76861 0.07391 0.05066 0.15063 1.17425 0.81394 0.74401 0.49875 0.90022 0.86256 0.87522 0.05472 0.10924 0.05838 1.17452 0.81382 0.78035 0.34412 0.94315 0.77621 0.76205 -0.02424 0.09456 0.07577 1.17453 0.81380 0.77904 0.35204 0.79195 0.89781 0.79054 -0.00249 0.04523 0.06922 1.17433 0.81414 0.75135 0.55064 0.90250 0.84476 0.88922 0.14193 0.14562 0.16465 1.17432 0.81414 0.74974 0.54807 0.88035 0.86445 0.89492 0.06756 0.19790 0.18225 1.17443 0.81416 0.76020 0.51430 0.91701 0.83586 0.84513 0.11579 0.13181 0.03706 0.50541 0.19214 0.50336 0.17891 0.50558 0.24340 0.51081 0.24766 0.50167 0.21531 0.49819 0.17877 0.50903 0.22830 0.50655 0.25836 0.50657 0.26048 0.49473 0.17157 0.48656 0.17464 0.50718 0.22115 0.50727 0.22372 0.51247 0.23609</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl S F F F F F O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.071238 0.851464 -0.109740 -0.148157 -0.151660 -0.153350 -0.222284 -0.532499 -0.503825 -0.198308 -0.153841 -0.498036 -0.500458 -0.285807 0.527070 0.241057 -0.400968 0.289902 0.348136 -0.520575 -0.835720 -0.253521 -0.841675 0.289257 0.220028 -0.091289 0.259694 0.288346 -0.379130 -0.373703 -0.145758 0.302446 0.317725 0.251014 0.241530 0.283023 0.323041 0.262669 0.235098 0.232948 0.333696 0.338805 0.271665 0.269012 0.251439</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">-3.67782098e+00 -2.39067835e+00 8.36687568e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.3481 -6.0765 2.1266</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.3505</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.2260 -200.3894 -196.8727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">32.6540 -21.9614 -3.0208</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2700 -5.8934 -2.3767 32.6540 -21.9614 -3.0208</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1083.0524 -0.6093 -4.0816 -147.5102 -168.2495 -65.1329 -136.7763 -2.5051 9.4701 -51.2077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-29009.1438 -1574.5477 -1958.2878 1250.0726 -879.6582 -292.0681 211.0179 -848.0480 204.1623 -5676.4593 -5911.9533 -578.9982 -47.2671 -360.3025 -42.4264</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2459.923363</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.255E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.093E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1485644,-4.3815817,-1.7669827,24.2774809,-16.3277817,-2.2459053</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14Cl1F5N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.677821 -2.3906783 0.8366876</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="8.45940769"
                        y3="-0.50141717"
                        z3="0.48508028">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021187 -0.000003452 -0.000004459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000099546 0.000070245 -0.000035103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003847 0.000029599 -0.000015485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032439 0.000005283 0.000017482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001096 -0.000011104 0.000006712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006499 -0.000014567 0.000018677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025681 -0.000006007 -0.000007627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019895 -0.000062293 0.000026440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000118 0.000000450 0.000017468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016096 -0.000016233 0.000017174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009304 -0.000004322 -0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005117 -0.000011774 0.000010878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017880 0.000023875 0.000029920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000043079 -0.000003423 -0.000015244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003962 0.000010266 0.000021593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000054617 -0.000041422 0.000022319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001343 -0.000007843 -0.000002797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000070 -0.000009159 -0.000003108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004760 0.000001155 -0.000013154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001011 0.000001336 0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005611 0.000025522 0.000015662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005992 0.000023959 0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003841 -0.000003776 -0.000007967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026143 0.000031304 -0.000036238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000058617 0.000006350 -0.000048047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000046909 -0.000030288 0.000040081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009925 0.000015680 -0.000039336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000035945 0.000030557 -0.000003419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005062 -0.000004305 0.000006991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016756 -0.000004784 -0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006763 0.000000413 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003159 0.000003574 0.000004519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000406 -0.000011439 -0.000006725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005478 -0.000021951 -0.000013628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003455 -0.000002020 -0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006895 -0.000017308 -0.000003623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002968 -0.000011771 0.000001665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002969 0.000004027 0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003949 0.000002357 0.000007845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002203 0.000005117 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000016683 -0.000000936 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000016853 0.000001266 -0.000002615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000675 0.000003380 -0.000003535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000005691 0.000002138 -0.000001965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000000386 0.000002326 -0.000004308</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="5.04808934"
                        y3="0.59706491"
                        z3="0.92436815"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.83816117"
                        y3="-2.06694578"
                        z3="0.30025396"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.93032655"
                        y3="-0.93086386"
                        z3="-1.44967629"/>
                  <atom elementType="F"
                        id="a5"
                        x3="7.61833946"
                        y3="-1.16613172"
                        z3="-1.98447355"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-6.63422395"
                        y3="0.85486496"
                        z3="-2.44885903"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.79475434"
                        y3="-1.46550283"
                        z3="1.41143858"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.6876099"
                        y3="1.9890094"
                        z3="0.34841052"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.36091865"
                        y3="0.08596164"
                        z3="2.43679891"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.60832885"
                        y3="1.38129803"
                        z3="-1.36332238"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.48165991"
                        y3="1.84495543"
                        z3="-1.04471795"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.99700978"
                        y3="0.09471819"
                        z3="0.5236722"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.20679994"
                        y3="0.0518513"
                        z3="-0.21946833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.17647498"
                        y3="0.48871385"
                        z3="0.65715872"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51921602"
                        y3="1.11993128"
                        z3="-0.4254624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.84253277"
                        y3="-0.8465437"
                        z3="-0.37156309"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51474086"
                        y3="-0.23357047"
                        z3="1.66748132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.11520878"
                        y3="-0.37068809"
                        z3="1.63441374"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.41218044"
                        y3="0.24877751"
                        z3="0.55011708"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.10995047"
                        y3="0.98448425"
                        z3="-0.44308721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.20923246"
                        y3="1.90135657"
                        z3="-1.52629112"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.20784585"
                        y3="-0.36794504"
                        z3="-0.86797465"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.39002001"
                        y3="-1.14781781"
                        z3="2.71836581"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.90005671"
                        y3="0.59672256"
                        z3="-0.43342148"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.41315321"
                        y3="0.66757204"
                        z3="-0.62617727"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.64186033"
                        y3="-0.21774558"
                        z3="-0.50640325"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.74170704"
                        y3="-0.04653771"
                        z3="-1.39234157"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.85047566"
                        y3="-1.20064638"
                        z3="0.49203133"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.94440856"
                        y3="-0.7659099"
                        z3="-1.28419999"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.02546803"
                        y3="-1.94387107"
                        z3="0.65629727"/>
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                        id="a31"
                        x3="-8.08546054"
                        y3="-1.71354747"
                        z3="-0.24881745"/>
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                        id="a32"
                        x3="3.09710263"
                        y3="-0.66856894"
                        z3="2.48691208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.53900131"
                        y3="1.46521272"
                        z3="-1.23970994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.77104112"
                        y3="1.22381614"
                        z3="-2.19583722"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.46477514"
                        y3="2.43579"
                        z3="-2.13721526"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.93091814"
                        y3="2.62795284"
                        z3="-1.11835525"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.1572593"
                        y3="0.68858403"
                        z3="-1.17183306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.10401034"
                        y3="-1.53513501"
                        z3="3.4621744"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.33575313"
                        y3="-0.51703491"
                        z3="3.27044903"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15621363"
                        y3="-2.02192778"
                        z3="2.31018729"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.40265731"
                        y3="-0.38905562"
                        z3="1.32790236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.28494319"
                        y3="-0.84891642"
                        z3="0.26124692"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.74210184"
                        y3="-0.57890867"
                        z3="-2.00747562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.09982069"
                        y3="-2.67358312"
                        z3="1.46619592"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-9.01740875"
                        y3="-2.27692162"
                        z3="-0.14847147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.7136159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180854</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14ClF5N2O4S)]</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="8.45941"
                        y3="-0.50142"
                        z3="0.48508"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.04809"
                        y3="0.59707"
                        z3="0.92437"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.83816"
                        y3="-2.06695"
                        z3="0.30025"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.93033"
                        y3="-0.93086"
                        z3="-1.44968"/>
                  <atom elementType="F"
                        id="a5"
                        x3="7.61834"
                        y3="-1.16613"
                        z3="-1.98447"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-6.63422"
                        y3="0.85487"
                        z3="-2.44886"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.79475"
                        y3="-1.4655"
                        z3="1.41144"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.68761"
                        y3="1.98901"
                        z3="0.34841"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.36092"
                        y3="0.08596"
                        z3="2.4368"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.60833"
                        y3="1.3813"
                        z3="-1.36332"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.48166"
                        y3="1.84496"
                        z3="-1.04472"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.99701"
                        y3="0.09472"
                        z3="0.52367"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.2068"
                        y3="0.05185"
                        z3="-0.21947"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.17647"
                        y3="0.48871"
                        z3="0.65716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51922"
                        y3="1.11993"
                        z3="-0.42546"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.84253"
                        y3="-0.84654"
                        z3="-0.37156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.51474"
                        y3="-0.23357"
                        z3="1.66748"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.11521"
                        y3="-0.37069"
                        z3="1.63441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.41218"
                        y3="0.24878"
                        z3="0.55012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.10995"
                        y3="0.98448"
                        z3="-0.44309"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.20923"
                        y3="1.90136"
                        z3="-1.52629"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.20785"
                        y3="-0.36795"
                        z3="-0.86798"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.39002"
                        y3="-1.14782"
                        z3="2.71837"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.90006"
                        y3="0.59672"
                        z3="-0.43342"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.41315"
                        y3="0.66757"
                        z3="-0.62618"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.64186"
                        y3="-0.21775"
                        z3="-0.5064"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.74171"
                        y3="-0.04654"
                        z3="-1.39234"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.85048"
                        y3="-1.20065"
                        z3="0.49203"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.94441"
                        y3="-0.76591"
                        z3="-1.2842"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.02547"
                        y3="-1.94387"
                        z3="0.6563"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.08546"
                        y3="-1.71355"
                        z3="-0.24882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0971"
                        y3="-0.66857"
                        z3="2.48691"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5390"
                        y3="1.46521"
                        z3="-1.23971"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.77104"
                        y3="1.22382"
                        z3="-2.19584"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.46478"
                        y3="2.43579"
                        z3="-2.13721"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.93092"
                        y3="2.62795"
                        z3="-1.11835"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.15726"
                        y3="0.68858"
                        z3="-1.17183"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.10401"
                        y3="-1.53514"
                        z3="3.46217"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.33575"
                        y3="-0.51704"
                        z3="3.27045"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.15621"
                        y3="-2.02193"
                        z3="2.31019"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.40266"
                        y3="-0.38906"
                        z3="1.3279"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.28494"
                        y3="-0.84892"
                        z3="0.26125"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.7421"
                        y3="-0.57891"
                        z3="-2.00748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.09982"
                        y3="-2.67358"
                        z3="1.4662"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-9.01741"
                        y3="-2.27692"
                        z3="-0.14847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">470.7136159999998</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/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/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-7687.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=000180854-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">000180854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 32 19 19 19 19 19 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 0 1 1 1 1 1 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000055 0.073942 0.025651</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">-2.323857e-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">3324.9561239306</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">354</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="8.459408"
                                 y3="-0.501417"
                                 z3="0.48508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.048089"
                                 y3="0.597065"
                                 z3="0.924368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.838161"
                                 y3="-2.066946"
                                 z3="0.300254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.930327"
                                 y3="-0.930864"
                                 z3="-1.449676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="7.618339"
                                 y3="-1.166132"
                                 z3="-1.984474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-6.634224"
                                 y3="0.854865"
                                 z3="-2.448859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.794754"
                                 y3="-1.465503"
                                 z3="1.411439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.68761"
                                 y3="1.989009"
                                 z3="0.348411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.360919"
                                 y3="0.085962"
                                 z3="2.436799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.608329"
                                 y3="1.381298"
                                 z3="-1.363322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.48166"
                                 y3="1.844955"
                                 z3="-1.044718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.99701"
                                 y3="0.094718"
                                 z3="0.523672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.2068"
                                 y3="0.051851"
                                 z3="-0.219468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.176475"
                                 y3="0.488714"
                                 z3="0.657159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.519216"
                                 y3="1.119931"
                                 z3="-0.425462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.842533"
                                 y3="-0.846544"
                                 z3="-0.371563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.514741"
                                 y3="-0.23357"
                                 z3="1.667481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.115209"
                                 y3="-0.370688"
                                 z3="1.634414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.41218"
                                 y3="0.248778"
                                 z3="0.550117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.10995"
                                 y3="0.984484"
                                 z3="-0.443087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.209232"
                                 y3="1.901357"
                                 z3="-1.526291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.207846"
                                 y3="-0.367945"
                                 z3="-0.867975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.39002"
                                 y3="-1.147818"
                                 z3="2.718366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.900057"
                                 y3="0.596723"
                                 z3="-0.433421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.413153"
                                 y3="0.667572"
                                 z3="-0.626177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.64186"
                                 y3="-0.217746"
                                 z3="-0.506403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.741707"
                                 y3="-0.046538"
                                 z3="-1.392342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.850476"
                                 y3="-1.200646"
                                 z3="0.492031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.944409"
                                 y3="-0.76591"
                                 z3="-1.2842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.025468"
                                 y3="-1.943871"
                                 z3="0.656297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.085461"
                                 y3="-1.713547"
                                 z3="-0.248817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.097103"
                                 y3="-0.668569"
                                 z3="2.486912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.539001"
                                 y3="1.465213"
                                 z3="-1.23971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.771041"
                                 y3="1.223816"
                                 z3="-2.195837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.464775"
                                 y3="2.43579"
                                 z3="-2.137215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.930918"
                                 y3="2.627953"
                                 z3="-1.118355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.157259"
                                 y3="0.688584"
                                 z3="-1.171833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.10401"
                                 y3="-1.535135"
                                 z3="3.462174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.335753"
                                 y3="-0.517035"
                                 z3="3.270449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.156214"
                                 y3="-2.021928"
                                 z3="2.310187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.402657"
                                 y3="-0.389056"
                                 z3="1.327902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.284943"
                                 y3="-0.848916"
                                 z3="0.261247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.742102"
                                 y3="-0.578909"
                                 z3="-2.007476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.099821"
                                 y3="-2.673583"
                                 z3="1.466196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.017409"
                                 y3="-2.276922"
                                 z3="-0.148471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.7136159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 3.610642 0.000000 3.058754 2.847927 0.000000 4.047483 2.825689 2.275324 0.000000 2.692200 4.263380 3.033230 2.750776 0.000000 15.435842 12.162301 13.101717 11.744192 14.402626 0.000000 13.321427 10.068415 10.707724 10.151306 12.872712 4.865147 0.000000 3.728775 1.636527 4.059034 3.511731 4.373212 12.686158 11.087995 0.000000 3.708754 1.626818 3.070439 4.040301 5.119701 12.974757 10.324539 2.844236 0.000000 10.407715 7.082122 8.373057 6.935962 9.592009 5.168669 5.094789 7.518648 8.042962 0.000000 13.240732 9.810741 11.118032 9.821133 12.504390 2.754164 4.133989 10.265262 10.587322 2.927886 0.000000 9.475268 6.079156 7.172327 6.330817 9.061169 6.418095 4.200628 6.950050 6.639533 2.364264 4.203090 0.000000 11.700551 8.351575 9.304339 8.288062 11.035505 4.166803 2.735657 9.120614 8.970102 2.372960 2.349793 2.331795 0.000000 5.377672 1.893695 3.707203 3.087062 5.426499 10.297147 8.241868 2.941430 2.846247 5.270047 7.961332 4.194166 6.457981 0.000000 6.224447 2.913868 4.658137 3.326895 5.801522 9.378159 7.972003 3.375337 4.163761 4.240816 7.065508 3.783618 5.828421 1.415095 0.000000 2.775065 2.096327 1.393104 1.414764 2.420146 12.762422 10.803429 2.929629 2.998069 7.839784 10.690475 6.961808 9.095091 3.154211 3.861912 0.000000 6.067032 2.767675 4.034315 4.004740 6.344538 10.091209 7.417003 4.092298 2.965583 5.365936 7.786265 3.707893 6.031424 1.407244 2.492468 3.950650 0.000000 7.434737 4.111965 5.192644 4.937665 7.484636 8.844705 6.014649 5.303661 4.344929 4.412883 6.588760 2.431423 4.721777 2.437707 2.904526 5.157322 1.406622 0.000000 8.082382 4.664013 5.904767 5.079801 7.768838 7.681992 5.549126 5.558709 5.298688 3.004381 5.388966 1.417833 3.705139 2.776752 2.479972 5.615867 2.429388 1.433069 0.000000 7.555391 4.186761 5.676245 4.390565 7.025678 8.000760 6.656368 4.752948 5.212660 2.897125 5.689330 2.483060 4.422006 2.393085 1.415870 5.074950 2.812755 2.480429 1.419366 0.000000 6.114187 3.329910 5.098526 3.315044 5.390700 9.941826 9.166777 3.108786 4.861224 4.848290 7.706161 5.015851 6.803964 2.600786 1.516105 3.977264 3.903897 4.420088 3.855644 2.533964 0.000000 1.847966 2.967876 2.475359 2.417095 1.432542 13.985613 12.266327 3.057114 3.812965 9.001675 11.898433 8.334891 10.443258 4.394525 4.938911 1.529563 5.335900 6.586515 6.969391 6.260506 4.644569 0.000000 8.397644 5.287783 6.031111 6.167174 8.623551 8.947120 5.356385 6.597032 5.129457 5.200962 6.844761 2.878269 4.796581 3.832903 4.422648 6.274418 2.540600 1.518151 2.579200 3.880695 5.938227 7.742919 0.000000 10.457919 7.079571 8.216656 7.072513 9.803738 5.151792 4.004442 7.753864 7.824373 1.251151 2.931969 1.408378 1.431865 5.193477 4.450144 7.876201 4.959195 3.782017 2.536701 3.034896 5.385283 9.169150 4.268681 0.000000 12.973213 9.587714 10.650132 9.514923 12.245989 2.879306 2.974476 10.233349 10.259268 2.986608 1.251439 3.649705 1.414147 7.699441 6.950011 10.369979 7.353138 6.062264 4.984265 5.535217 7.773878 11.669549 6.127975 2.521473 0.000000 14.138927 10.816008 11.655948 10.638113 13.375986 2.430723 2.439796 11.573995 11.393675 4.422739 2.427052 4.767947 2.466684 8.922780 8.270374 11.502385 8.441337 7.089744 6.163220 6.858302 9.158198 12.855670 6.902735 3.830114 1.519162 0.000000 15.323365 12.032484 12.853016 11.705627 14.415791 1.392949 3.696657 12.714621 12.694622 5.328333 2.967558 6.057442 3.725705 10.141858 9.384040 12.650893 9.750863 8.425999 7.418791 7.975751 10.140682 13.963105 8.304954 4.977438 2.553258 1.422626 0.000000 14.326959 11.054293 11.722265 10.957587 13.694643 3.672631 1.424784 11.971715 11.451326 5.301375 3.675723 5.023455 3.010648 9.185154 8.733763 11.730202 8.502575 7.107365 6.428457 7.355051 9.786437 13.155333 6.625945 4.437658 2.608932 1.416504 2.382671 0.000000 16.501076 13.249169 13.934218 12.876856 15.583635 2.387452 4.204310 14.003105 13.842083 6.690491 4.343340 7.230175 4.924157 11.358566 10.666831 13.817351 10.880700 9.526342 8.615503 9.260279 11.470686 15.163194 9.253599 6.254181 3.867510 2.491422 1.405590 2.780027 0.000000 15.552857 12.340948 12.869144 12.182050 14.900323 4.198570 2.403156 13.311074 12.677263 6.669408 4.870279 6.365198 4.396828 10.487951 10.082563 12.955542 9.744907 8.348787 7.754843 8.716016 11.148926 14.401187 7.737913 5.823396 3.910059 2.499150 2.806655 1.399990 2.448994 0.000000 16.605437 13.386763 13.938925 13.094479 15.808906 3.680083 3.694148 14.274561 13.829530 7.264532 5.126771 7.356133 5.188335 11.510949 10.978113 13.955493 10.873215 9.486947 8.757792 9.585025 11.927680 15.364870 8.997666 6.605350 4.392946 2.876623 2.427394 2.409789 1.410649 1.412751 0.000000 5.726219 2.801735 3.774961 4.350429 6.378279 11.017323 8.004571 4.283297 2.386774 6.416179 8.730857 4.604202 6.898021 2.166472 3.466209 3.967359 1.095371 2.177932 3.435333 3.907206 4.766853 5.314494 2.758904 5.924603 8.238965 9.248386 10.594230 9.182692 11.668151 10.365519 11.559668 0.000000 8.341186 5.076297 6.552002 5.006897 7.589182 7.299981 6.638270 5.413378 6.218516 2.152521 5.038776 2.710554 4.131526 3.392334 2.168749 5.850244 3.903994 3.458777 2.167782 1.091646 2.720751 6.926193 4.745155 2.711712 5.053364 6.447723 7.437567 7.136606 8.772009 8.511045 9.244876 4.998462 0.000000 5.669615 3.429191 4.618720 2.557997 4.534118 10.414878 9.675625 3.275966 5.028294 5.445687 8.355714 5.604008 7.346414 3.005573 2.170734 3.450427 4.315958 4.926125 4.446674 3.195437 1.105886 4.013546 6.419139 5.971659 8.351902 9.671349 10.619664 10.279895 11.918132 11.607477 12.369140 5.095434 3.379132 0.000000 7.172116 4.407688 6.131527 4.229186 6.289387 9.240575 8.972948 4.094462 5.901775 4.277971 7.056599 4.954280 6.444198 3.479389 2.159756 5.029960 4.647977 4.891097 4.027148 2.609964 1.101391 5.654080 6.381498 5.033571 7.260560 8.684373 9.564314 9.448809 10.923810 10.818958 11.493064 5.605304 2.335838 1.782876 0.000000 5.733340 3.089546 5.262329 3.711303 5.361186 10.795198 9.964617 2.376051 4.598450 5.683081 8.449259 5.779101 7.641421 2.880621 2.178792 4.035356 4.237305 4.949525 4.563528 3.333892 1.102354 4.447061 6.443201 6.212512 8.585386 10.005527 11.006039 10.626720 12.351891 12.003889 12.806174 4.955830 3.587728 1.777112 1.795711 0.000000 2.420135 2.975068 3.391166 2.767496 2.076765 13.851478 12.416280 2.482361 4.075809 8.795002 11.696914 8.349821 10.427183 4.385408 4.717475 2.173834 5.519515 6.745624 6.975287 6.098243 4.145284 1.100519 8.018824 9.087831 11.583290 12.848412 13.920140 13.249106 15.171966 14.540345 15.458419 5.631443 6.664015 3.577923 5.099421 3.764743 0.000000 8.002096 5.151941 5.717757 6.255567 8.499331 10.026598 6.245461 6.566925 4.669114 6.256818 7.933271 3.963017 5.886943 4.032268 4.915882 6.133946 2.627766 2.167203 3.484401 4.647535 6.412973 7.574255 1.101384 5.361427 7.211492 7.936742 9.345455 7.569578 10.246641 8.609786 9.912097 2.382119 5.606161 6.836516 6.998077 6.804701 7.941081 0.000000 9.225691 5.977547 7.024350 7.083956 9.555267 8.617617 4.923231 7.148389 5.788838 5.166716 6.433367 2.890724 4.554785 4.491833 4.948764 7.179418 3.282556 2.191647 2.923368 4.258517 6.436168 8.605502 1.108796 4.172069 5.763001 6.519889 7.937206 6.212817 8.871213 7.322700 8.595048 3.524400 5.003602 7.055253 6.767936 6.881645 8.793896 1.773754 0.000000 8.937109 5.988688 6.322530 6.418714 8.923014 8.537510 4.757458 7.354350 5.907452 5.213948 6.702063 2.894609 4.472783 4.488055 4.951058 6.675199 3.278002 2.190840 2.928656 4.268747 6.437154 8.189368 1.108625 4.174411 5.828994 6.424995 7.808944 6.033640 8.669093 7.065982 8.337659 3.528014 5.024465 6.801650 6.820573 7.076789 8.541559 1.775445 1.794168 0.000000 9.898651 6.538149 7.503387 6.936511 9.641268 6.571191 3.559781 7.542313 6.870317 3.227869 4.483346 1.022435 2.417371 4.710502 4.553286 7.455887 3.935162 2.536520 2.074949 3.366929 5.887438 8.886117 2.392238 2.078804 3.741387 4.622214 6.001875 4.597875 7.054050 5.872351 6.992867 4.655027 3.714967 6.464151 5.911330 6.597995 8.982324 3.485971 2.219944 2.277010 0.000000 11.751623 8.483514 9.204137 8.391939 11.136671 4.633058 1.995658 9.411064 8.964260 3.228640 3.224068 2.488765 1.023999 6.610289 6.167349 9.149386 5.999373 4.634180 3.867441 4.813785 7.275548 10.564331 4.430816 2.119043 2.088089 2.557874 3.915020 2.599795 4.909778 3.917463 4.904358 6.761407 4.714935 7.753734 7.042810 8.127765 10.651629 5.475376 4.226484 3.919574 2.211837 0.000000 17.381334 14.147367 14.836574 13.688328 16.370992 2.587214 5.296847 14.844561 14.801650 7.426174 4.995336 8.175997 5.851017 12.259387 11.498092 14.678536 11.846564 10.510628 9.540819 10.097249 12.215467 15.991992 10.298198 7.118521 4.711847 3.463403 2.159488 3.872414 1.092891 3.450455 2.193505 12.663899 9.534504 12.643735 11.606004 13.102669 15.971679 11.303865 9.926078 9.718127 8.064009 5.916130 0.000000 15.740727 12.592158 13.004569 12.500554 15.192227 5.290972 2.603035 13.656779 12.799500 7.389500 5.794536 6.767285 5.042327 10.782250 10.511660 13.199241 9.921390 8.533366 8.112309 9.188425 11.668831 14.679021 7.745554 6.429696 4.770695 3.471013 3.898827 2.163193 3.452133 1.092678 2.198733 10.442184 9.099624 12.115108 11.426800 12.508533 14.883806 8.519556 7.325206 7.025002 6.139696 4.397113 4.376202 0.000000 17.578195 14.396146 14.863829 14.072823 16.773577 4.558448 4.574116 15.319355 14.798755 8.351820 6.194041 8.390665 6.260304 12.529509 12.029508 14.930292 11.851728 10.463382 9.786947 10.643635 12.994120 16.353005 9.899159 7.680868 5.486112 3.970221 3.420621 3.405595 2.173561 2.174029 1.093612 12.501738 10.320821 13.416085 12.570016 13.880117 16.476085 10.771728 9.495123 9.199500 7.982992 5.921844 2.532774 2.538037 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14ClF5N2O4S</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="7.781279"
                                 y3="0.41385"
                                 z3="0.361698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.409736"
                                 y3="0.253569"
                                 z3="-0.920386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.1329"
                                 y3="1.233801"
                                 z3="1.653884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.159945"
                                 y3="-0.822837"
                                 z3="1.680282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.816487"
                                 y3="-1.210449"
                                 z3="2.27971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-7.412945"
                                 y3="-2.30651"
                                 z3="0.341267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-5.427062"
                                 y3="2.129567"
                                 z3="0.124129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.040756"
                                 y3="-1.0318"
                                 z3="-1.712764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.785908"
                                 y3="1.777421"
                                 z3="-1.348061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.334976"
                                 y3="-1.868456"
                                 z3="-0.517501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.18358"
                                 y3="-1.782823"
                                 z3="-1.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.653847"
                                 y3="0.395554"
                                 z3="-0.509372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.896369"
                                 y3="-0.122829"
                                 z3="-0.135691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.526352"
                                 y3="0.153072"
                                 z3="-0.750547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.827931"
                                 y3="-1.075576"
                                 z3="-0.678968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.122674"
                                 y3="-0.013178"
                                 z3="1.032855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.902712"
                                 y3="1.41457"
                                 z3="-0.756283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.501407"
                                 y3="1.508336"
                                 z3="-0.67795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.242971"
                                 y3="0.286404"
                                 z3="-0.597499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.417649"
                                 y3="-0.969778"
                                 z3="-0.611155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.476401"
                                 y3="-2.445965"
                                 z3="-0.669324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.469739"
                                 y3="-0.735296"
                                 z3="0.973504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.182925"
                                 y3="2.863492"
                                 z3="-0.682869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.593674"
                                 y3="-0.648873"
                                 z3="-0.412278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.111819"
                                 y3="-0.770624"
                                 z3="-0.456404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.345677"
                                 y3="-0.130456"
                                 z3="0.156486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.483305"
                                 y3="-0.922029"
                                 z3="0.477542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.520892"
                                 y3="1.25582"
                                 z3="0.388915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.689443"
                                 y3="-0.386714"
                                 z3="0.961642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.697056"
                                 y3="1.849973"
                                 z3="0.861772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.794959"
                                 y3="1.007763"
                                 z3="1.146654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.516719"
                                 y3="2.317575"
                                 z3="-0.842386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.183261"
                                 y3="-1.88044"
                                 z3="-0.575168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.996862"
                                 y3="-2.627311"
                                 z3="0.289434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.71162"
                                 y3="-3.229358"
                                 z3="-0.789612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.226343"
                                 y3="-2.546743"
                                 z3="-1.470957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.419576"
                                 y3="-1.585015"
                                 z3="0.275935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.559673"
                                 y3="3.673195"
                                 z3="-0.760179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.873297"
                                 y3="2.979997"
                                 z3="-1.542661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.759671"
                                 y3="3.042705"
                                 z3="0.246807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.028057"
                                 y3="1.344095"
                                 z3="-0.584274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.964358"
                                 y3="0.787405"
                                 z3="0.328448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.517448"
                                 y3="-1.062913"
                                 z3="1.188741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.743495"
                                 y3="2.933084"
                                 z3="0.998366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.728877"
                                 y3="1.439549"
                                 z3="1.517256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a31 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14 Cl 1 F 5 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">470.7136159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14ClF5N2O4S/c1-8-7-13(31(29,30)18(23,24)16(19)22)9(2)6-12(8)25-17(28)26-15(27)14-10(20)4-3-5-11(14)21/h3-7,16,25-26H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,31,29,30,20,17,18,15,27,28,19,14,26,25,22,24,16,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(4,5)(10,11)(20,21)(23,24)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.1/rA:45ClSFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s14;s2s3s4;s14;s17;s12s18;s15s19;s15;s1s5s16;s18;s10s12s13;s11s13;s25;s6s26;s7s26;s27;s28;s29s30;s17;s20;s21;s21;s21;s22;s23;s23;s23;s12;s13;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3758439 0.0359279 0.0349269</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= 24753 NPrTT= 126944 LenC2= 16756 LenP2D= 50091.</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= 354 RedAO= T EigKep= 3.47D-04 NBF= 354</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354</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= 306 306 307 307 307 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.96867528314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2456.02897795576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.939697327377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.14205047392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.113072518161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.72296436651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.580913892585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.76345746281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040493096296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.89593638941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132478926600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.91513351071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019197121307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92010559573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004972085013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92288404136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002778445638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92309014604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206104681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92312031487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030168826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92326005859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139743717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92326469895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004640364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92325919105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005507900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92326982742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010636369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327149478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001667365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327156813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327157201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327157290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327157289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2459.92327157290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-2459.92327157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.450449414692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.244967115083e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.214342340632e+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=      399412 IEndB=      399412 NGot=   402653184 MDV=   402396083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402396083 LenY=   402270326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652376 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= 560000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 8.33D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 4.03D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.49D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.15D-03 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 3.86D-07 5.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 4.62D-11 6.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 1.12D-14 1.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 696 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 290.74 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">454.006 0.298 262.116 -21.810 5.361 156.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.838 22.621 652.999 -56.610 23.015 321.724</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">PT8520.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T06:44:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-100.73111 -88.30516 -24.33586 -24.33579 -24.32892 -24.30614 -24.30394 -18.78413 -18.78329 -18.77432 -18.77327 -14.07850 -14.07163 -10.12371 -10.07527 -10.07118 -10.05169 -10.04308 -10.03773 -9.99082 -9.97946 -9.97186 -9.96532 -9.96010 -9.95975 -9.95567 -9.95420 -9.94457 -9.93127 -9.92917 -9.90364 -9.20977 -7.89765 -7.03648 -7.02175 -7.02077 -5.91771 -5.91550 -5.91454 -1.19635 -1.15473 -1.14284 -1.13815 -1.13169 -1.00889 -0.98429 -0.98320 -0.90908 -0.89667 -0.87642 -0.84009 -0.82003 -0.81861 -0.75532 -0.74848 -0.73094 -0.72859 -0.71950 -0.68793 -0.67267 -0.64834 -0.62625 -0.61396 -0.60423 -0.59837 -0.58720 -0.56353 -0.56051 -0.54698 -0.53509 -0.53451 -0.52270 -0.52053 -0.50616 -0.49754 -0.48579 -0.47615 -0.47051 -0.46479 -0.45941 -0.45549 -0.45156 -0.44897 -0.43156 -0.42001 -0.41768 -0.41398 -0.41277 -0.41095 -0.40995 -0.39997 -0.39762 -0.39455 -0.39167 -0.39104 -0.39066 -0.38944 -0.38697 -0.38186 -0.37779 -0.36334 -0.36241 -0.35215 -0.35072 -0.34968 -0.34621 -0.34565 -0.34371 -0.33940 -0.30828 -0.29881 -0.29016 -0.27742 -0.26968 -0.26672 -0.26373 -0.26105 -0.25739 -0.25480 -0.25149 -0.24732 -0.23358 -0.22844</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.12175 -0.11691 -0.09630 -0.08151 -0.07490 -0.06661 -0.06338 -0.04005 -0.03399 -0.02461 -0.02335 -0.01385 0.00347 0.01302 0.04593 0.04642 0.05755 0.06744 0.07356 0.07450 0.08388 0.09400 0.09761 0.09849 0.10491 0.10697 0.11183 0.11965 0.12382 0.12640 0.13717 0.14048 0.14664 0.14759 0.15672 0.16243 0.16811 0.17310 0.18612 0.18961 0.19372 0.20812 0.21319 0.21865 0.22088 0.22271 0.22710 0.23012 0.23815 0.24008 0.24760 0.25080 0.26616 0.26763 0.27140 0.28030 0.28619 0.28758 0.29183 0.29398 0.30156 0.30624 0.30972 0.31410 0.31846 0.32008 0.32425 0.32848 0.33597 0.34039 0.34321 0.34618 0.34871 0.34924 0.35260 0.35639 0.35954 0.36842 0.37093 0.37993 0.38233 0.39242 0.40017 0.40307 0.40982 0.41929 0.42375 0.43210 0.44696 0.46089 0.46633 0.47410 0.47728 0.48497 0.48825 0.49485 0.50908 0.51570 0.52173 0.53192 0.53605 0.55330 0.55784 0.57038 0.57378 0.58447 0.59015 0.59309 0.59669 0.61238 0.62333 0.63347 0.63987 0.65342 0.66009 0.66046 0.67568 0.68577 0.70199 0.71702 0.72013 0.72132 0.73673 0.74454 0.75542 0.75560 0.77688 0.78577 0.78858 0.79821 0.80846 0.81939 0.82536 0.83674 0.83765 0.85115 0.86617 0.87057 0.87787 0.88241 0.89219 0.90155 0.91589 0.91957 0.92508 0.93874 0.94584 0.94792 0.95691 0.96468 0.97161 0.98947 0.99773 1.01245 1.02366 1.02745 1.03205 1.03947 1.04481 1.04927 1.05951 1.06795 1.08173 1.08726 1.09746 1.10063 1.11980 1.13157 1.14820 1.15664 1.16542 1.16999 1.18092 1.18845 1.19515 1.22520 1.29143 1.29520 1.32542 1.33720 1.37307 1.37729 1.43298 1.46524 1.51485 1.66162 1.69736 1.81862 1.84792 1.85210 1.93352 1.97225 5.07469 5.11945 5.15710 5.86775 5.87307 5.88378 7.39779 8.61137 22.20927 22.26895 22.28482 22.37619 22.45727 22.47128 22.49522 22.50786 22.53112 22.58971 22.59379 22.60072 22.61220 22.62734 22.65147 22.71069 22.71393 22.77942 31.42983 31.48746 41.41353 41.42876 41.51824 41.52455 52.90428 52.91167 52.92674 52.94636 52.97061 191.64685 217.48509</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl S F F F F F O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.071241 0.851420 -0.109746 -0.148174 -0.151656 -0.153343 -0.222295 -0.532555 -0.503846 -0.198380 -0.153814 -0.498076 -0.500563 -0.285585 0.527026 0.241024 -0.400966 0.289820 0.348244 -0.520715 -0.835608 -0.253496 -0.841582 0.289362 0.219984 -0.091261 0.259688 0.288446 -0.379160 -0.373735 -0.145729 0.302470 0.317742 0.250994 0.241510 0.282974 0.323031 0.262664 0.235096 0.232934 0.333685 0.338829 0.271668 0.269011 0.251420</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl S F F F F F O O O O N N 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="31">0.071241 0.851420 -0.109746 -0.148174 -0.151656 -0.153343 -0.222295 -0.532555 -0.503846 -0.198380 -0.153814 -0.164391 -0.161734 -0.285585 0.527026 0.241024 -0.098496 0.289820 0.348244 -0.202973 -0.060130 0.069536 -0.110889 0.289362 0.219984 -0.091261 0.259688 0.288446 -0.107491 -0.104724 0.105691</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">-3.66722436e+00 2.16115504e+00 1.34979080e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.54005606e+02 2.97694788e-01 2.62116152e+02 -2.18096904e+01 5.36075954e+00 1.56092621e+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">-3.2206 -1.9843 -0.0013 -0.0005 0.0007 3.3161 11.8788 13.3935 18.7390</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">11.6094 13.3587 18.7202 27.0114 32.9561 33.9816 47.4610 57.6028 67.6557 72.8523 88.3810 100.2193 114.5204 119.9930 138.9112 148.7042 154.5627 170.2409 177.3156 184.2461 197.6740 208.1517 224.0741 229.2498 231.1794 241.1415 249.5413 260.8100 267.4631 281.7464 293.0926 314.2422 334.8988 337.7932 353.0823 367.5921 381.3196 387.4328 424.1264 446.0442 457.9152 474.6166 476.7531 489.9841 500.0184 504.6318 522.8072 558.8633 570.6107 573.8744 602.3243 620.1624 633.7574 660.0457 680.5229 708.4691 720.7354 732.1480 738.5578 744.3100 750.8074 759.3924 796.1671 802.3816 814.0805 840.8463 876.6300 882.8231 905.1573 927.5974 932.3030 935.0819 945.8151 952.0807 969.2015 972.3840 1002.6276 1022.1584 1033.2465 1045.5641 1050.5206 1057.9518 1091.2062 1147.1102 1161.0553 1167.9860 1173.8654 1197.1438 1205.7694 1229.2104 1233.5144 1236.5790 1271.3616 1286.3256 1298.5327 1363.4854 1375.1718 1395.7863 1405.9169 1410.8947 1433.5279 1447.7935 1452.5607 1455.3169 1466.8947 1477.1148 1482.2865 1488.9753 1519.9475 1566.4934 1573.2073 1619.8159 1620.8013 1638.6468 1683.9057 2958.6231 2994.7465 3028.5533 3079.6771 3097.2165 3109.3459 3111.7365 3144.5497 3164.7163 3182.6169 3183.8897 3194.3820 3505.6978 3527.3108</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
