<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.4115"
                        y3="-1.8413"
                        z3="1.4350"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.7879"
                        y3="-2.0186"
                        z3="-0.7158"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.2914"
                        y3="-1.4760"
                        z3="-0.9936"/>
                  <atom elementType="F" id="a4" x3="2.4223" y3="0.3044" z3="1.7752"/>
                  <atom elementType="F" id="a5" x3="2.9481" y3="1.7651" z3="0.2478"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.5053"
                        y3="-0.3270"
                        z3="-0.0028"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.4144"
                        y3="0.5576"
                        z3="-1.6418"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.4418"
                        y3="1.1690"
                        z3="-1.5203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1919"
                        y3="0.2316"
                        z3="-0.2618"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1319"
                        y3="1.2036"
                        z3="0.3006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7883"
                        y3="-1.2547"
                        z3="-0.1977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5289"
                        y3="0.4944"
                        z3="0.4391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2508"
                        y3="1.0494"
                        z3="-0.3129"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3704"
                        y3="0.7925"
                        z3="0.6367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4716"
                        y3="0.0745"
                        z3="0.3545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5474"
                        y3="-0.0876"
                        z3="1.3966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7571"
                        y3="-0.6371"
                        z3="-0.9385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0609"
                        y3="1.0979"
                        z3="1.3893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4291"
                        y3="2.2426"
                        z3="0.1059"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6019"
                        y3="0.3469"
                        z3="-2.1329"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2435"
                        y3="1.2233"
                        z3="1.6263"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.5017"
                        y3="0.2918"
                        z3="1.0164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6706"
                        y3="-1.1446"
                        z3="1.6548"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.3198"
                        y3="0.4552"
                        z3="2.3202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.1239"
                        y3="-1.6500"
                        z3="-0.7380"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5263"
                        y3="-0.1003"
                        z3="-1.5025"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8776"
                        y3="-0.7533"
                        z3="-1.5753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.5401159999999</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/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/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-354.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=000036946.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 13 14 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 11 11 12 12 12 9 20 13 10 11 12 13 18 19 14 15 21 16 17 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7753 1.3606 1.3595 1.3537 1.3517 1.3503 1.4353 0.9725 1.2283 1.5442 1.5415 1.5323 1.5205 1.0961 1.0981 1.4904 1.3445 1.0867 1.5065 1.5032 1.0951 1.095 1.0952 1.0958 1.0945 1.092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 7 7 7 10 10 11 9 9 9 13 13 18 1 1 1 2 2 3 4 4 4 5 5 6 8 8 10 13 13 15 14 14 16 15 15 15 22 22 23 15 15 15 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">20 10 11 12 11 12 12 13 18 19 18 19 19 2 3 9 3 9 9 5 6 9 6 9 9 10 14 14 15 21 21 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.8667 108.2762 107.4316 105.4011 114.3332 108.929 112.0126 114.4201 110.2118 110.195 109.3941 105.6963 106.552 108.7004 108.4249 114.3563 105.6144 109.4609 109.9109 107.2205 107.1309 111.0191 107.5353 111.5373 112.1426 121.8814 121.7559 116.329 124.9999 115.0968 119.8976 119.8103 126.0767 114.106 110.1731 110.3227 112.4338 108.557 107.5886 107.6341 110.1065 110.1539 113.5149 108.2039 106.1369 108.5244</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">20 20 20 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 9 9 18 18 19 19 8 8 10 10 13 13 21 21 14 14 14 17 17 17 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">10 11 12 13 18 19 13 18 19 13 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 8 14 8 14 15 21 15 21 16 17 16 17 22 23 24 22 23 24 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-67.2551 56.6981 176.3005 65.8616 -170.3738 -53.0586 -53.8468 69.9177 -172.767 179.9993 -56.2361 61.0791 -177.9603 59.8157 -55.754 -57.7796 179.9964 64.4268 66.7507 -55.4733 -171.0429 175.9968 56.4848 -64.1989 59.9986 -59.5135 179.8028 -67.4823 173.0056 52.3219 -58.1215 123.9567 177.6772 -0.2446 63.3057 -114.6161 33.0899 -147.7854 -148.9854 30.1392 -178.722 2.2982 2.1924 -176.7874 121.8801 -118.2771 1.882 -59.0233 60.8196 -179.0213 133.9705 -106.7725 15.1502 -45.0596 74.1973 -163.88</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7149 LenP2D= 23229.</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= 198 RedAO= T EigKep= 1.72D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 31 out of a maximum of 138</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="75">0.00043 0.00202 0.00301 0.00511 0.00635 0.00907 0.00987 0.01485 0.01935 0.02339 0.03006 0.03771 0.04826 0.05283 0.05699 0.05834 0.05934 0.06726 0.06939 0.07380 0.07415 0.07879 0.08569 0.09174 0.09404 0.09618 0.13506 0.15554 0.15849 0.15883 0.15990 0.16025 0.16057 0.16191 0.17932 0.18761 0.22601 0.22823 0.23657 0.24382 0.24845 0.24952 0.25154 0.25860 0.25955 0.27132 0.27725 0.28624 0.28944 0.30021 0.30994 0.31733 0.32012 0.33028 0.33284 0.33785 0.33969 0.34119 0.34210 0.34269 0.34350 0.34491 0.34637 0.35233 0.41806 0.43995 0.45979 0.51425 0.53693 0.53931 0.54717 0.56550 0.60458 0.71650 0.86289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11770111D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00042411 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.54760 2.64065 2.68735 2.68123 2.66538 2.63736 2.71620 1.93500 2.43275 2.95281 2.98159 2.95475 2.90794 2.08051 2.09359 2.75601 2.61286 2.07254 2.85465 2.85516 2.09354 2.09357 2.08264 2.08395 2.08847 2.08993 1.86532 1.97762 1.86919 1.83646 1.92792 1.89315 1.95883 1.98138 1.93179 1.86418 1.94596 1.85838 1.87562 1.88240 1.85616 2.01227 1.86118 1.96012 1.88320 1.84845 1.87257 1.96155 1.87516 1.91353 1.98559 2.07091 2.15890 2.05266 2.18795 2.02648 2.06866 2.09232 2.15975 2.03107 1.92405 1.92054 1.97152 1.85047 1.89721 1.89583 1.94404 1.94012 1.93268 1.91358 1.90853 1.82090 -0.45686 1.67345 -2.52231 0.78022 2.98397 -1.26258 -1.31699 0.88676 2.92339 2.81254 -1.26689 0.76974 3.08673 0.92105 -1.12519 -1.03532 3.08218 1.03594 1.07976 -1.08592 -3.13216 3.05144 1.00070 -1.09925 0.93001 -1.12074 3.06251 -1.20493 3.02750 0.92756 -0.68773 2.49290 -2.88397 0.29666 1.35845 -1.74410 0.00305 3.12935 3.10346 -0.05342 3.12754 -0.00447 0.00158 -3.13043 2.12737 -2.12088 0.00109 -1.02311 1.01182 3.13379 -3.11213 -0.97250 1.04314 0.03874 2.17837 -2.08918</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00000 0.00002 -0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00006 0.00006 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00004 0.00005 0.00002 -0.00005 -0.00008 -0.00008 -0.00006 0.00021 0.00029 0.00030 0.00022 0.00029 0.00030 0.00018 0.00026 0.00027 0.00017 0.00019 0.00017 0.00016 0.00017 0.00015 0.00018 0.00019 0.00018 0.00020 0.00023 0.00025 0.00023 0.00026 0.00028 0.00021 0.00023 0.00025 -0.00021 -0.00017 -0.00026 -0.00022 -0.00032 -0.00027 -0.00036 -0.00023 -0.00041 -0.00028 0.00018 0.00009 0.00004 -0.00005 -0.00052 -0.00055 -0.00049 -0.00044 -0.00047 -0.00041 0.00033 0.00042 0.00034 0.00025 0.00033 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00004 -0.00003 0.00005 -0.00003 -0.00005 0.00000 0.00005 -0.00005 -0.00004 -0.00006 0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00006 0.00001 0.00006 0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00009 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00002 0.00006 -0.00005 0.00005 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00009 0.00007 -0.00004 0.00005 -0.00002 -0.00034 -0.00035 -0.00035 0.00009 0.00004 0.00006 0.00010 0.00005 0.00007 0.00003 -0.00002 0.00000 0.00037 0.00031 0.00033 0.00033 0.00028 0.00030 0.00043 0.00037 0.00039 0.00037 0.00032 0.00033 0.00041 0.00036 0.00037 0.00035 0.00030 0.00031 0.00025 0.00026 0.00029 0.00030 0.00031 0.00032 0.00014 0.00007 0.00013 0.00005 -0.00015 0.00017 -0.00007 0.00024 0.00033 0.00036 0.00036 0.00004 0.00007 0.00007 -0.00038 -0.00048 -0.00051 -0.00007 -0.00018 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00003 -0.00001 0.00001 -0.00006 -0.00002 -0.00006 0.00007 -0.00007 -0.00004 -0.00008 0.00003 -0.00005 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00005 -0.00005 0.00000 -0.00008 0.00002 0.00005 0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00006 0.00013 0.00004 -0.00004 -0.00005 0.00002 0.00005 -0.00005 -0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00007 0.00003 0.00001 0.00007 -0.00007 -0.00042 -0.00043 -0.00041 0.00030 0.00033 0.00036 0.00032 0.00035 0.00038 0.00021 0.00024 0.00027 0.00054 0.00050 0.00050 0.00049 0.00045 0.00046 0.00060 0.00057 0.00057 0.00057 0.00055 0.00058 0.00065 0.00063 0.00065 0.00055 0.00053 0.00056 0.00004 0.00010 0.00003 0.00009 -0.00001 0.00005 -0.00022 -0.00016 -0.00028 -0.00022 0.00003 0.00025 -0.00003 0.00019 -0.00019 -0.00019 -0.00013 -0.00040 -0.00039 -0.00034 -0.00004 -0.00006 -0.00017 0.00017 0.00015 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.54757 2.64063 2.68736 2.68116 2.66536 2.63731 2.71627 1.93493 2.43271 2.95273 2.98163 2.95471 2.90799 2.08052 2.09357 2.75599 2.61286 2.07254 2.85463 2.85515 2.09355 2.09357 2.08264 2.08393 2.08851 2.08993 1.86527 1.97757 1.86919 1.83638 1.92794 1.89320 1.95888 1.98137 1.93179 1.86416 1.94599 1.85835 1.87565 1.88238 1.85610 2.01240 1.86123 1.96008 1.88315 1.84846 1.87262 1.96150 1.87512 1.91358 1.98556 2.07092 2.15892 2.05263 2.18797 2.02646 2.06866 2.09233 2.15970 2.03111 1.92403 1.92060 1.97151 1.85045 1.89718 1.89584 1.94408 1.94005 1.93271 1.91359 1.90860 1.82084 -0.45728 1.67303 -2.52272 0.78052 2.98430 -1.26222 -1.31667 0.88710 2.92377 2.81275 -1.26665 0.77001 3.08727 0.92155 -1.12469 -1.03484 3.08263 1.03639 1.08036 -1.08535 -3.13159 3.05202 1.00125 -1.09866 0.93066 -1.12011 3.06316 -1.20438 3.02804 0.92812 -0.68769 2.49300 -2.88395 0.29674 1.35844 -1.74405 0.00283 3.12919 3.10318 -0.05365 3.12757 -0.00422 0.00155 -3.13024 2.12718 -2.12107 0.00095 -1.02351 1.01143 3.13345 -3.11217 -0.97256 1.04297 0.03891 2.17852 -2.08914</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">0.000032 0.000007 0.002154 0.000424</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">-2.081152e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 13 14 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 11 11 12 12 12 9 20 13 10 11 12 13 18 19 14 15 21 16 17 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8773 1.3974 1.4221 1.4188 1.4105 1.3956 1.4374 1.024 1.2874 1.5626 1.5778 1.5636 1.5388 1.101 1.1079 1.4584 1.3827 1.0967 1.5106 1.5109 1.1079 1.1079 1.1021 1.1028 1.1052 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 7 7 7 10 10 11 9 9 9 13 13 18 1 1 1 2 2 3 4 4 4 5 5 6 8 8 10 13 13 15 14 14 16 15 15 15 22 22 23 15 15 15 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">20 10 11 12 11 12 12 13 18 19 18 19 19 2 3 9 3 9 9 5 6 9 6 9 9 10 14 14 15 21 21 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.8747 113.3093 107.0969 105.2213 110.4618 108.4694 112.2329 113.5249 110.6837 106.8096 111.4953 106.4774 107.465 107.8538 106.3502 115.2945 106.6379 112.3068 107.8996 105.9081 107.2905 112.3886 107.4387 109.6374 113.7658 118.6546 123.6957 117.6089 125.3601 116.1086 118.5257 119.8813 123.7447 116.3719 110.2397 110.039 112.96 106.0242 108.7019 108.6229 111.3854 111.1609 110.7344 109.6401 109.351 104.3301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">20 20 20 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 9 9 18 18 19 19 8 8 10 10 13 13 21 21 14 14 14 17 17 17 14 14 14 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">10 11 12 13 18 19 13 18 19 13 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 8 14 8 14 15 21 15 21 16 17 16 17 22 23 24 22 23 24 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-26.176 95.8819 -144.5176 44.7033 170.9689 -72.3403 -75.4582 50.8073 167.4982 161.1467 -72.5877 44.1031 176.8568 52.7723 -64.4688 -59.3197 176.5957 59.3547 61.8657 -62.2188 -179.4598 174.8349 57.3357 -62.9822 53.2857 -64.2134 175.4687 -69.0376 173.4632 53.1453 -39.404 142.8328 -165.2395 16.9973 77.8334 -99.9298 0.1747 179.2983 177.8154 -3.061 179.1948 -0.2563 0.0905 -179.3607 121.8893 -121.5175 0.0623 -58.6201 57.9731 179.5529 -178.3118 -55.72 59.7678 2.2194 124.8111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.4115"
                                 y3="-1.8413"
                                 z3="1.4350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.7879"
                                 y3="-2.0186"
                                 z3="-0.7158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.2914"
                                 y3="-1.4760"
                                 z3="-0.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="2.4223" y3="0.3044" z3="1.7752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a5" x3="2.9481" y3="1.7651" z3="0.2478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.5053"
                                 y3="-0.3270"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.4144"
                                 y3="0.5576"
                                 z3="-1.6418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.4418"
                                 y3="1.1690"
                                 z3="-1.5203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1919"
                                 y3="0.2316"
                                 z3="-0.2618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1319"
                                 y3="1.2036"
                                 z3="0.3006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7883"
                                 y3="-1.2547"
                                 z3="-0.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5289"
                                 y3="0.4944"
                                 z3="0.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2508"
                                 y3="1.0494"
                                 z3="-0.3129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3704"
                                 y3="0.7925"
                                 z3="0.6367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4716"
                                 y3="0.0745"
                                 z3="0.3545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5474"
                                 y3="-0.0876"
                                 z3="1.3966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7571"
                                 y3="-0.6371"
                                 z3="-0.9385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0609"
                                 y3="1.0979"
                                 z3="1.3893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4291"
                                 y3="2.2426"
                                 z3="0.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6019"
                                 y3="0.3469"
                                 z3="-2.1329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2435"
                                 y3="1.2233"
                                 z3="1.6263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.5017"
                                 y3="0.2918"
                                 z3="1.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.6706"
                                 y3="-1.1446"
                                 z3="1.6548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.3198"
                                 y3="0.4552"
                                 z3="2.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.1239"
                                 y3="-1.6500"
                                 z3="-0.7380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.5263"
                                 y3="-0.1003"
                                 z3="-1.5025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8776"
                                 y3="-0.7533"
                                 z3="-1.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.5401159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.559659 0.000000 2.554527 2.166812 0.000000 2.960250 3.464661 4.266175 0.000000 4.566170 4.073202 4.747648 2.177857 0.000000 3.732556 2.513830 4.088620 2.175509 2.179485 0.000000 4.028303 2.762930 2.732297 3.571535 2.716778 2.800125 0.000000 4.607649 4.608576 2.932040 5.151614 4.769983 5.386522 2.923431 0.000000 2.790174 2.371652 2.377311 2.380872 2.386536 2.393937 1.435333 3.065765 0.000000 3.261358 3.762709 3.005727 2.868613 2.872116 3.716802 2.415583 2.406949 1.544240 0.000000 1.775327 1.360577 1.359479 2.998847 3.739305 2.877621 2.400387 3.549217 1.541457 2.592760 0.000000 3.306160 2.863223 3.726821 1.353745 1.351667 1.350308 2.361408 4.478928 1.532284 2.503549 2.548441 0.000000 3.764909 4.336894 2.785937 4.290321 4.296204 4.960960 3.018465 1.228251 2.576469 1.520533 3.078973 3.893541 0.000000 3.913202 5.198365 3.482271 4.950192 5.420668 6.015488 4.423963 2.378382 3.716435 2.558021 3.855468 4.912336 1.490383 0.000000 4.462761 5.760985 3.786172 6.067067 6.639432 6.997571 5.300150 2.972018 4.706670 3.776637 4.496493 6.015769 2.515513 1.344545 0.000000 5.260003 6.951764 5.074864 6.990974 7.806072 8.176895 6.722441 4.442083 5.982620 4.976370 5.689781 7.164465 3.883649 2.468067 1.506517 0.000000 4.945789 5.718843 3.566212 6.814365 7.220636 7.328994 5.354097 2.993510 5.070026 4.477484 4.646598 6.533902 3.084996 2.539281 1.503241 2.525711 0.000000 2.960389 4.138423 3.525236 2.520867 3.175548 3.978966 3.363250 3.275505 2.180772 1.096121 2.929574 2.712585 2.149510 2.563376 3.820565 4.758350 4.796457 0.000000 4.294771 4.547456 3.944110 3.242843 2.567782 4.009697 2.620018 2.701372 2.182015 1.098070 3.528782 2.752523 2.102661 3.197145 4.469667 5.644581 5.187265 1.758700 0.000000 4.189795 3.001726 2.327865 4.311486 3.630934 3.663495 0.972486 2.286446 1.965301 2.622357 2.518902 3.217183 2.690428 4.087030 4.780666 6.257911 4.625552 3.641782 2.938667 0.000000 4.059236 5.678691 4.238017 4.757756 5.398752 6.173014 4.950138 3.247578 4.043558 2.720366 4.319638 4.971573 2.185450 1.086738 2.108423 2.660672 3.511449 2.319947 3.239349 4.795411 0.000000 6.300101 7.840710 5.857682 7.960258 8.611648 9.085578 7.414116 4.866941 6.814815 5.751626 6.590129 8.053872 4.517870 3.193730 2.146308 1.095073 2.779949 5.633060 6.309439 6.868410 3.443187 0.000000 5.134340 6.935117 5.128474 7.240396 8.275904 8.382210 7.126870 5.085190 6.319509 5.514699 5.765715 7.483118 4.514478 3.174871 2.148159 1.095032 2.795933 5.242746 6.314994 6.661119 3.390955 1.778068 0.000000 5.333169 7.255411 5.562267 6.765773 7.670271 8.200022 6.970580 4.851993 6.090612 4.945353 5.946113 7.102448 4.087181 2.597711 2.174477 1.095203 3.482654 4.524397 5.536242 6.638144 2.320021 1.767337 1.767817 0.000000 5.032731 5.923322 3.844953 7.279326 7.915042 7.777888 6.030184 3.968931 5.659056 5.228150 4.957610 7.088284 3.965120 3.306111 2.143117 2.678985 1.095769 5.439569 6.049323 5.316629 4.169133 2.957506 2.505953 3.717907 0.000000 6.003487 6.645893 4.481730 7.693513 7.899995 8.173561 5.978641 3.335503 5.860657 5.162379 5.592863 7.341616 3.669586 3.165624 2.142754 2.899205 1.094495 5.553431 5.712453 5.186119 4.092980 2.729470 3.328653 3.868366 1.774248 0.000000 4.589535 4.909849 2.747563 6.358736 6.603394 6.587556 4.488223 2.399955 4.388182 4.050376 3.948165 5.902949 2.736761 2.745850 2.182250 3.473266 1.092033 4.566243 4.768240 3.691650 3.815662 3.833411 3.715038 4.326122 1.748830 1.774802 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7146688 0.2803010 0.2636681</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.792329"
                                 y3="-0.087635"
                                 z3="1.318761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.109607"
                                 y3="-0.076607"
                                 z3="-1.156342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.099646"
                                 y3="0.616649"
                                 z3="1.53361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.245198"
                                 y3="1.92135"
                                 z3="0.330186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.270342"
                                 y3="0.286499"
                                 z3="-1.935637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.197528"
                                 y3="0.415095"
                                 z3="1.770947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.596947"
                                 y3="0.653083"
                                 z3="1.14194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.265941"
                                 y3="-1.083927"
                                 z3="1.216444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.429454"
                                 y3="0.024972"
                                 z3="2.353282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.1946"
                                 y3="-0.250333"
                                 z3="-1.249808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.823573"
                                 y3="0.812681"
                                 z3="-1.746899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.562456"
                                 y3="-0.910323"
                                 z3="-1.634518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.5401159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.661858 0.000000 2.655127 2.261176 0.000000 3.056984 3.745646 4.390792 0.000000 4.709452 4.291481 4.856592 2.258222 0.000000 3.820373 2.758629 4.302432 2.266717 2.262086 0.000000 4.156783 2.795430 2.838521 3.664167 2.744373 2.865759 0.000000 4.982195 4.577120 3.073070 5.128006 4.438205 5.239570 2.602277 0.000000 2.923163 2.473008 2.427136 2.479500 2.432388 2.480212 1.437351 2.924905 0.000000 3.324268 3.826108 2.917906 2.889259 2.943202 3.804225 2.506990 2.434159 1.562562 0.000000 1.877311 1.397369 1.422086 3.127072 3.833257 2.990245 2.426694 3.627771 1.577791 2.579680 0.000000 3.389531 3.051363 3.825824 1.418845 1.410458 1.395633 2.385561 4.295049 1.563589 2.536615 2.607899 0.000000 4.190026 4.475227 2.860863 4.414967 4.198654 5.046816 2.936594 1.287358 2.594039 1.538814 3.251520 3.910339 0.000000 4.640190 5.503609 3.587759 5.283134 5.419926 6.273327 4.366240 2.422288 3.837980 2.564181 4.186098 5.082177 1.458416 0.000000 5.799065 6.511337 4.405119 6.653631 6.655777 7.513180 5.334639 2.973328 5.039760 3.877496 5.278928 6.371933 2.524422 1.382668 0.000000 6.580678 7.680025 5.530082 7.641274 7.893863 8.744180 6.758631 4.477306 6.305959 5.053464 6.407966 7.566650 3.888652 2.504976 1.510614 0.000000 6.676057 6.834733 4.756669 7.471467 7.108104 7.947025 5.400111 2.842391 5.502379 4.598305 5.784726 6.923199 3.066696 2.552539 1.510885 2.567560 0.000000 2.804786 4.088843 3.173991 2.695284 3.494633 4.143650 3.440970 3.333917 2.206576 1.100961 2.754409 2.886662 2.195822 2.653670 4.033157 4.947080 5.043239 0.000000 4.226897 4.615839 3.965237 2.943008 2.442393 3.949454 2.833500 2.828732 2.161080 1.107882 3.506848 2.592606 2.135989 3.109310 4.355093 5.512711 5.016565 1.780915 0.000000 4.593354 3.478357 2.832249 4.354878 3.392210 3.863382 1.023960 1.668195 1.992218 2.455942 2.893167 3.200866 2.327926 3.751754 4.554911 6.030068 4.463530 3.489098 2.794159 0.000000 4.324007 5.703455 3.934233 5.003210 5.521281 6.343293 4.888070 3.358128 4.057745 2.681804 4.318109 5.103883 2.176606 1.096739 2.136107 2.681455 3.530841 2.318181 3.211154 4.454849 0.000000 7.577448 8.606411 6.483166 8.379576 8.449623 9.504279 7.426751 5.012260 7.066671 5.742355 7.329971 8.278943 4.543867 3.241112 2.160373 1.107853 2.833148 5.710159 6.033084 6.635582 3.465305 0.000000 6.881893 7.917363 5.688600 8.308678 8.646026 9.287124 7.252354 4.997946 6.847922 5.749016 6.729166 8.198777 4.532942 3.236784 2.157836 1.107870 2.825228 5.637560 6.339542 6.516449 3.459725 1.769836 0.000000 6.238989 7.695969 5.649583 7.305808 7.818141 8.647530 6.974359 4.940539 6.303541 4.978379 6.365934 7.435206 4.093860 2.635813 2.189842 1.102086 3.525632 4.640549 5.435213 6.367990 2.339402 1.795805 1.794929 0.000000 7.619301 7.840341 5.708210 8.534871 8.196698 9.043733 6.482526 3.929793 6.595584 5.666912 6.808506 8.020598 4.146405 3.453195 2.171177 2.604964 1.102781 6.043850 6.066630 5.533908 4.306994 2.588147 2.604298 3.693711 0.000000 7.016897 6.965673 5.087215 7.373183 6.693684 7.756285 5.118820 2.543053 5.394465 4.499576 5.952537 6.717248 3.020227 2.867129 2.170190 3.338761 1.105172 5.117794 4.700886 4.131904 3.895811 3.393482 3.802492 4.218894 1.804664 0.000000 6.310704 6.172382 4.103253 7.345174 7.001328 7.560188 4.946819 2.601831 5.175518 4.561852 5.266560 6.682902 3.062496 2.885424 2.165418 3.303219 1.105942 5.077369 5.135822 4.026586 3.900892 3.780491 3.325655 4.186766 1.802077 1.746297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6579863 0.2486394 0.2282390</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7015 LenP2D= 22596.</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= 198 RedAO= T EigKep= 1.64D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-1457.08335073524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.40159921190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.681751523337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.16494535167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.763346139771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.37157314461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206627792934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.43902001617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067446871565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47802161918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039001603014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47945919105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001437571867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47970997255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250781497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47977056632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060593773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47977244578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001879461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980559704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033151264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980586341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980608793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980648361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980651947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980652048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980652051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.47980652059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-1457.47980652</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.453255756926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.609243710404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116841731237e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138592 IEndB=      138592 NGot=   939524096 MDV=   745310954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310954 LenY=   745271309</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.95186146e+00 1.06556620e-03 1.00415761e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010378131 -0.013496781 0.034592416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028710026 -0.026927072 -0.015312281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041293633 -0.004858654 -0.028249576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867737 -0.004803363 0.051115518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010245907 0.043462803 -0.008181586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035403815 -0.024307154 -0.015185514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024626771 -0.000692641 -0.004077133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932018 0.002630019 -0.060837202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014483468 0.022276235 -0.008837236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408851 -0.001060512 0.017778750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017169457 0.020526001 0.015254203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018959035 -0.009105446 -0.019156891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013288391 -0.007421236 0.051617442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027714862 0.013767643 -0.003244529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022566259 -0.010304592 -0.002384992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004282970 0.002568535 0.004201429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008117592 -0.004472938 -0.000506350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177049 -0.001584346 0.004895584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009293198 0.001672300 -0.004356719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018110016 0.003451191 -0.013699396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525145 0.000647187 0.008518860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007614895 -0.000188802 -0.002983749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003749369 -0.007129264 0.000743821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556866 0.003046738 0.004410327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006718953 -0.005078398 0.002897730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004914173 0.002953540 -0.004804280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003815372 0.004429009 -0.004208647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060837202</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017741734</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">-1457.51707223459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708319238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010957785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708315659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708320513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708320981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708321117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708321119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51708321123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1457.51708321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.451879194599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.494853033944e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.060962426740e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138592 IEndB=      138592 NGot=   939524096 MDV=   745310954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310954 LenY=   745271309</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-100.732298 -24.317579 -24.316703 -24.316444 -24.316379 -24.315103 -18.789465 -18.782120 -10.166761 -10.141467 -10.042181 -10.025553 -9.975003 -9.952723 -9.934965 -9.926705 -9.914700 -9.211286 -7.037531 -7.023154 -7.022898 -1.205488 -1.181023 -1.128869 -1.124851 -1.124389 -0.989340 -0.961713 -0.810955 -0.780799 -0.762754 -0.707579 -0.667785 -0.657695 -0.650389 -0.591421 -0.564593 -0.543578 -0.531640 -0.527576 -0.508974 -0.501632 -0.485807 -0.470188 -0.460736 -0.454401 -0.436976 -0.421127 -0.414230 -0.404624 -0.402191 -0.398603 -0.390849 -0.384686 -0.375171 -0.372962 -0.372343 -0.369851 -0.361384 -0.360823 -0.355060 -0.353746 -0.352022 -0.345479 -0.338930 -0.313305 -0.301555 -0.297996 -0.260577 -0.254629 -0.239784 -0.128573 -0.073070 -0.016567 -0.011355 0.004700 0.029946 0.033080 0.047791 0.060629 0.069179 0.097150 0.098742 0.107222 0.120252 0.122165 0.128742 0.135490 0.137989 0.146123 0.155587 0.166336 0.168974 0.175407 0.184671 0.208753 0.215953 0.225484 0.231989 0.258798 0.264028 0.268727 0.274691 0.281553 0.293289 0.295016 0.309172 0.316558 0.330596 0.337195 0.351739 0.353912 0.362757 0.400385 0.412432 0.421893 0.424973 0.444645 0.449696 0.467730 0.484679 0.497323 0.505951 0.537527 0.564531 0.588501 0.599261 0.620565 0.653149 0.664467 0.697765 0.715683 0.727164 0.750332 0.756253 0.791017 0.810936 0.826371 0.836089 0.840773 0.860947 0.868579 0.877311 0.894374 0.915864 0.950275 0.961094 0.972344 0.987700 1.005212 1.019885 1.028335 1.036889 1.046865 1.057402 1.064830 1.077041 1.086378 1.095245 1.117161 1.127549 1.139622 1.162475 1.173544 1.184541 1.212133 1.221352 1.320505 1.337383 1.389524 1.662283 1.741782 1.811349 1.892732 1.917107 2.006195 2.139948 5.871054 5.884365 5.894039 8.678273 22.232182 22.342623 22.378395 22.489702 22.519374 22.590858 22.610193 22.629947 22.704434 41.521868 41.548309 52.895859 52.939349 52.952054 52.978068 53.037466 217.566462</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">137.016831 37.166823 37.166620 37.166352 37.166107 37.166405 29.116829 29.116465 15.964716 15.963785 15.959166 15.956718 15.957829 15.954040 15.953317 15.955412 15.955200 21.397902 20.478394 20.497431 20.497733 3.281630 3.421410 3.854118 3.878193 3.886413 2.459403 2.616543 2.661468 1.576800 2.043028 1.856535 1.622495 1.426433 2.714373 2.565929 1.765811 2.249482 2.448539 2.562567 2.657634 2.139495 1.880762 1.974353 1.356723 1.751575 1.471822 1.202018 1.482879 1.979590 2.968532 2.678732 2.908237 3.100762 3.061138 1.264316 2.784141 2.085285 3.228546 2.616623 2.724951 2.323604 2.470235 1.304010 2.383813 2.251115 2.498077 2.592901 1.536122 2.358434 2.437932 1.779796 3.106405 2.869759 2.031984 2.963191 3.216120 3.660996 3.749640 1.415938 1.223329 1.458063 1.277329 1.533188 1.498911 1.434081 1.713377 2.221738 2.022503 1.034833 1.496262 1.490036 1.755942 1.521470 2.088194 1.906289 1.667448 1.466274 2.030776 1.768713 1.794233 1.559450 1.449218 1.782121 1.774762 1.794801 1.759438 1.749430 1.963155 1.931573 2.552795 1.883147 1.980852 2.037352 1.760188 1.744831 2.445226 2.147749 2.288988 2.205166 2.103958 2.297839 2.746112 2.286676 2.851823 2.751330 2.394047 2.536358 2.735396 2.633951 2.756465 2.834097 3.001240 2.837861 2.868464 3.150869 3.082719 3.095036 3.030041 3.075712 3.017689 3.172957 2.994005 3.069958 3.135881 3.167745 3.251809 3.141970 2.923279 3.181616 2.719089 3.319628 3.289131 2.847574 3.151314 3.178102 3.042073 2.969548 3.086249 3.131749 2.892807 3.446336 3.205524 3.323896 3.402718 3.325375 2.774475 2.847407 2.888606 2.995811 5.278232 5.433405 6.158600 6.430876 6.384446 6.419168 6.488949 16.515489 16.548165 16.519602 34.809892 57.400238 57.407408 57.392270 57.410864 57.395539 57.385947 57.396568 57.386409 57.393094 105.843008 105.845060 135.440916 135.435867 135.432667 135.435423 135.433412 561.795916</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.451879194599D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5617.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 19:00:47 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl F F F F F O O C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.113593 -0.075307 -0.100825 -0.132031 -0.115500 -0.106504 -0.394783 -0.194949 0.130470 -0.585249 -0.115998 0.361766 0.171351 -0.450423 0.443169 -0.787661 -0.781992 0.258350 0.295965 0.382452 0.242773 0.235580 0.236118 0.237338 0.218225 0.241301 0.272771</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="66">-24.31510 -18.78946 -18.78212 -10.16676 -10.14147 -10.04218 -10.02555 -9.97500 -9.95272 -9.93496 -9.92670 -9.91470 -9.21129 -7.03753 -7.02315 -7.02290 -1.20549 -1.18102 -1.12887 -1.12485 -1.12439 -0.98934 -0.96171 -0.81096 -0.78080 -0.76275 -0.70758 -0.66778 -0.65770 -0.65039 -0.59142 -0.56459 -0.54358 -0.53164 -0.52758 -0.50897 -0.50163 -0.48581 -0.47019 -0.46074 -0.45440 -0.43698 -0.42113 -0.41423 -0.40462 -0.40219 -0.39860 -0.39085 -0.38469 -0.37517 -0.37296 -0.37234 -0.36985 -0.36138 -0.36082 -0.35506 -0.35375 -0.35202 -0.34548 -0.33893 -0.31331 -0.30155 -0.29800 -0.26058 -0.25463 -0.23978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.12857 -0.07307 -0.01657 -0.01136 0.00470 0.02995 0.03308 0.04779 0.06063 0.06918 0.09715 0.09874 0.10722 0.12025 0.12217 0.12874 0.13549 0.13799 0.14612 0.15559 0.16634 0.16897 0.17541 0.18467 0.20875 0.21595 0.22548 0.23199 0.25880 0.26403 0.26873 0.27469 0.28155 0.29329 0.29502 0.30917 0.31656 0.33060 0.33719 0.35174 0.35391 0.36276 0.40038 0.41243 0.42189 0.42497 0.44465 0.44970 0.46773 0.48468 0.49732 0.50595 0.53753 0.56453 0.58850 0.59926 0.62056 0.65315 0.66447 0.69777 0.71568 0.72716 0.75033 0.75625 0.79102 0.81094 0.82637 0.83609 0.84077 0.86095 0.86858 0.87731 0.89437 0.91586 0.95027 0.96109 0.97234 0.98770 1.00521 1.01989 1.02834 1.03689 1.04686 1.05740 1.06483 1.07704 1.08638 1.09524 1.11716 1.12755 1.13962 1.16248 1.17354 1.18454 1.21213 1.22135 1.32051 1.33738 1.38952 1.66228 1.74178 1.81135 1.89273 1.91711 2.00619 2.13995 5.87105 5.88437 5.89404 8.67827 22.23218 22.34262 22.37839 22.48970 22.51937 22.59086 22.61019 22.62995 22.70443 41.52187 41.54831 52.89586 52.93935 52.95205 52.97807 53.03747 217.56646</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-100.73230 -24.31758 -24.31670 -24.31644 -24.31638 -24.31510 -18.78946 -18.78212 -10.16676 -10.14147 -10.04218 -10.02555 -9.97500 -9.95272 -9.93496 -9.92670 -9.91470 -9.21129 -7.03753 -7.02315 -7.02290 -1.20549 -1.18102 -1.12887 -1.12485 -1.12439 -0.98934 -0.96171 -0.81096 -0.78080 -0.76275 -0.70758 -0.66778 -0.65770 -0.65039 -0.59142 -0.56459 -0.54358 -0.53164 -0.52758 -0.50897 -0.50163 -0.48581 -0.47019 -0.46074 -0.45440 -0.43698 -0.42113 -0.41423 -0.40462 -0.40219 -0.39860 -0.39085 -0.38469 -0.37517 -0.37296 -0.37234 -0.36985 -0.36138 -0.36082 -0.35506 -0.35375 -0.35202 -0.34548 -0.33893 -0.31331 -0.30155 -0.29800 -0.26058 -0.25463 -0.23978 -0.12857 -0.07307 -0.01657 -0.01136 0.00470 0.02995 0.03308 0.04779 0.06063 0.06918 0.09715 0.09874 0.10722 0.12025 0.12217 0.12874 0.13549 0.13799 0.14612 0.15559 0.16634 0.16897 0.17541 0.18467 0.20875 0.21595 0.22548 0.23199 0.25880 0.26403 0.26873 0.27469 0.28155 0.29329 0.29502 0.30917 0.31656 0.33060 0.33719 0.35174 0.35391 0.36276 0.40038 0.41243 0.42189 0.42497 0.44465 0.44970 0.46773 0.48468 0.49732 0.50595 0.53753 0.56453 0.58850 0.59926 0.62056 0.65315 0.66447 0.69777 0.71568 0.72716 0.75033 0.75625 0.79102 0.81094 0.82637 0.83609 0.84077 0.86095 0.86858 0.87731 0.89437 0.91586 0.95027 0.96109 0.97234 0.98770 1.00521 1.01989 1.02834 1.03689 1.04686 1.05740 1.06483 1.07704 1.08638 1.09524 1.11716 1.12755 1.13962 1.16248 1.17354 1.18454 1.21213 1.22135 1.32051 1.33738 1.38952 1.66228 1.74178 1.81135 1.89273 1.91711 2.00619 2.13995 5.87105 5.88437 5.89404 8.67827 22.23218 22.34262 22.37839 22.48970 22.51937 22.59086 22.61019 22.62995 22.70443 41.52187 41.54831 52.89586 52.93935 52.95205 52.97807 53.03747 217.56646</array>
                        <matrix cols="198"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74387 1.22396 0.97491 1.01066 1.10086 0.89543 1.80263 1.80213 1.78196 0.22716 0.22720 0.22915 0.92331 0.91689 0.65577 0.95946 0.94886 0.54805 1.13104 0.86120 1.03430 0.90815 1.23765 1.33623 1.33143 0.38956 0.43863 0.42463 1.13104 0.86123 1.03074 0.91468 1.17175 1.35276 1.38012 0.36490 0.45977 0.46416 1.13103 0.86123 1.03140 0.91236 1.40892 1.40736 1.09168 0.49379 0.49738 0.32227 1.13103 0.86121 1.03279 0.90753 1.41288 1.12215 1.37369 0.49575 0.33481 0.47339 1.13104 0.86120 1.03451 0.90638 1.17792 1.35935 1.37215 0.35254 0.46085 0.46677 1.13233 0.85940 0.94349 0.92973 1.15964 1.32939 0.95436 0.35067 0.50918 0.24376 1.13249 0.85921 0.96519 0.89690 1.31025 1.02429 1.04403 0.46181 0.39280 0.21050 1.17445 0.81396 0.74247 0.51086 0.88459 0.85313 0.77930 0.08439 0.01356 0.00782 1.17418 0.81410 0.71699 0.70841 0.84909 0.92378 0.93086 0.07655 0.21462 0.20945 1.17495 0.81367 0.78438 0.60005 0.66350 0.87092 0.75633 0.08696 0.10300 0.11048 1.17489 0.81374 0.81628 0.30178 0.83500 0.74720 0.69296 0.08357 0.09170 0.07509 1.17466 0.81379 0.79298 0.34576 0.92701 0.67536 0.84771 0.02814 0.15279 -0.04211 1.17434 0.81402 0.74893 0.53602 0.89907 0.81989 0.92028 0.03766 0.26197 0.20412 1.17462 0.81393 0.77605 0.38235 0.92157 0.65040 0.91461 -0.05980 0.15376 -0.17531 1.17420 0.81429 0.72610 0.73928 0.90344 0.92446 0.90613 0.19134 0.22297 0.20095 1.17418 0.81429 0.72584 0.73676 0.93426 0.93454 0.87097 0.20343 0.24097 0.12780 0.50663 0.22380 0.49982 0.20931 0.44329 0.16972 0.51373 0.24971 0.50322 0.25213 0.50298 0.24929 0.51068 0.24968 0.51141 0.26737 0.49976 0.24043 0.49900 0.23717</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl F F F F F O O C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.027751 -0.092830 -0.131167 -0.157414 -0.145239 -0.122713 -0.411960 -0.297474 0.135472 -0.618038 0.035748 0.367791 0.283894 -0.416294 0.447814 -0.803178 -0.763019 0.269572 0.290862 0.386992 0.236555 0.244651 0.247728 0.239641 0.221217 0.259805 0.263833</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">-3.02177081e+00 4.55465552e-01 1.11720207e+00</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">-7.6806 1.1577 2.8396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.8001 -109.0303 -106.6836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1792 -1.1571 0.8975</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7046 -5.5256 -3.1789 -0.1792 -1.1571 0.8975</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-160.4022 46.0027 -41.2334 -16.9462 5.2123 -3.6316 -23.8194 11.7952 -17.0550 -1.9072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3800.0464 -944.2960 -840.0111 46.2869 -81.6918 36.0056 100.8893 -57.8303 95.4223 -878.4470 -845.0459 -300.2519 29.8445 -10.1540 6.4591</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">-1457.5170832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.809E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.069E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4716337,-4.1081754,-2.3634582,-0.1332156,-0.8602551,0.6672585</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10Cl1F5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.0217708 0.4554656 1.1172021</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="1.54098712"
                        y3="-1.74730852"
                        z3="1.98201463">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008607 -0.000009852 -0.000009947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008675 0.000001338 0.000011176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017053 -0.000002365 0.000003961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005553 -0.000003730 -0.000023438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008302 -0.000018693 0.000002055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018324 0.000002641 0.000000998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012865 -0.000001217 -0.000025019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005435 -0.000002900 0.000016898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006196 0.000004004 0.000030465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018723 0.000000507 -0.000006339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019428 -0.000005875 0.000018716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013415 0.000001216 0.000000847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012694 -0.000005452 -0.000020079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006584 0.000001922 -0.000012389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012661 0.000022341 0.000004838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009278 0.000002191 -0.000005059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014106 -0.000023646 0.000010444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003791 -0.000000235 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000529 -0.000006502 -0.000005944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018412 -0.000007521 0.000011186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001722 0.000002121 0.000000593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000520 0.000009940 -0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005013 0.000008522 0.000003275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000645 0.000010078 -0.000000600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005777 0.000009456 -0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006468 0.000006819 -0.000005487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004008 0.000004895 -0.000002307</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.39545407"
                        y3="-2.07407883"
                        z3="-0.51770399"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.14968607"
                        y3="-1.99772595"
                        z3="-0.26548867"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.7641629"
                        y3="1.02200937"
                        z3="1.55790597"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.57230388"
                        y3="2.21057735"
                        z3="-0.35260748"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.78560298"
                        y3="0.301506"
                        z3="-0.33300424"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.25797937"
                        y3="0.1998064"
                        z3="-1.67961045"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.32737438"
                        y3="0.41167482"
                        z3="-1.47248391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31272496"
                        y3="0.13250967"
                        z3="-0.24488021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10124792"
                        y3="0.82980125"
                        z3="0.45348073"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37024731"
                        y3="-1.3950204"
                        z3="0.1459764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.61908742"
                        y3="0.8944111"
                        z3="0.15227678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2555392"
                        y3="0.4930845"
                        z3="-0.1897127"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.402563"
                        y3="0.33299908"
                        z3="0.69667687"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.69825655"
                        y3="0.07355009"
                        z3="0.28969327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.79232927"
                        y3="-0.08763503"
                        z3="1.31876077"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10960725"
                        y3="-0.0766068"
                        z3="-1.15634171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09964649"
                        y3="0.61664914"
                        z3="1.5336096"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.24519786"
                        y3="1.92135003"
                        z3="0.33018627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27034168"
                        y3="0.28649921"
                        z3="-1.93563656"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.19752805"
                        y3="0.41509486"
                        z3="1.77094743"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.59694735"
                        y3="0.65308304"
                        z3="1.14194036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.26594114"
                        y3="-1.08392717"
                        z3="1.2164436"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.42945392"
                        y3="0.0249718"
                        z3="2.35328236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.19460036"
                        y3="-0.25033311"
                        z3="-1.24980817"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82357324"
                        y3="0.81268076"
                        z3="-1.74689902"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.56245629"
                        y3="-0.91032265"
                        z3="-1.63451794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.5401159999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10ClF5O2)]</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="1.54099"
                        y3="-1.74731"
                        z3="1.98202"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.39545"
                        y3="-2.07408"
                        z3="-0.5177"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.14969"
                        y3="-1.99773"
                        z3="-0.26549"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.76416"
                        y3="1.02201"
                        z3="1.55791"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.5723"
                        y3="2.21058"
                        z3="-0.35261"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.7856"
                        y3="0.30151"
                        z3="-0.3330"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.25798"
                        y3="0.19981"
                        z3="-1.67961"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.32737"
                        y3="0.41168"
                        z3="-1.47248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31273"
                        y3="0.13251"
                        z3="-0.24488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10125"
                        y3="0.8298"
                        z3="0.45348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37025"
                        y3="-1.39502"
                        z3="0.14598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.61909"
                        y3="0.89441"
                        z3="0.15228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.25554"
                        y3="0.49308"
                        z3="-0.18971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.40256"
                        y3="0.3330"
                        z3="0.69668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.69826"
                        y3="0.07355"
                        z3="0.28969"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.79233"
                        y3="-0.08764"
                        z3="1.31876"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10961"
                        y3="-0.07661"
                        z3="-1.15634"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09965"
                        y3="0.61665"
                        z3="1.53361"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2452"
                        y3="1.92135"
                        z3="0.33019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27034"
                        y3="0.2865"
                        z3="-1.93564"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.19753"
                        y3="0.4151"
                        z3="1.77095"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.59695"
                        y3="0.65308"
                        z3="1.14194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.26594"
                        y3="-1.08393"
                        z3="1.21644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.42945"
                        y3="0.02497"
                        z3="2.35328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.1946"
                        y3="-0.25033"
                        z3="-1.24981"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82357"
                        y3="0.81268"
                        z3="-1.7469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.56246"
                        y3="-0.91032"
                        z3="-1.63452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.5401159999999</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/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/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-1708.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=000036946-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000106 0.000035 0.081121 0.021877</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">-4.547165e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1524.4943454117</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1.540987"
                                 y3="-1.747309"
                                 z3="1.982015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.395454"
                                 y3="-2.074079"
                                 z3="-0.517704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.149686"
                                 y3="-1.997726"
                                 z3="-0.265489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.764163"
                                 y3="1.022009"
                                 z3="1.557906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.572304"
                                 y3="2.210577"
                                 z3="-0.352607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.785603"
                                 y3="0.301506"
                                 z3="-0.333004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.257979"
                                 y3="0.199806"
                                 z3="-1.67961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.327374"
                                 y3="0.411675"
                                 z3="-1.472484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.312725"
                                 y3="0.13251"
                                 z3="-0.24488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.101248"
                                 y3="0.829801"
                                 z3="0.453481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.370247"
                                 y3="-1.39502"
                                 z3="0.145976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.619087"
                                 y3="0.894411"
                                 z3="0.152277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.255539"
                                 y3="0.493084"
                                 z3="-0.189713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.402563"
                                 y3="0.332999"
                                 z3="0.696677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.698257"
                                 y3="0.07355"
                                 z3="0.289693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.792329"
                                 y3="-0.087635"
                                 z3="1.318761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.109607"
                                 y3="-0.076607"
                                 z3="-1.156342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.099646"
                                 y3="0.616649"
                                 z3="1.53361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.245198"
                                 y3="1.92135"
                                 z3="0.330186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.270342"
                                 y3="0.286499"
                                 z3="-1.935637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.197528"
                                 y3="0.415095"
                                 z3="1.770947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.596947"
                                 y3="0.653083"
                                 z3="1.14194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.265941"
                                 y3="-1.083927"
                                 z3="1.216444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.429454"
                                 y3="0.024972"
                                 z3="2.353282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.1946"
                                 y3="-0.250333"
                                 z3="-1.249808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.823573"
                                 y3="0.812681"
                                 z3="-1.746899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.562456"
                                 y3="-0.910323"
                                 z3="-1.634518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.5401159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.661858 0.000000 2.655127 2.261176 0.000000 3.056984 3.745646 4.390793 0.000000 4.709452 4.291481 4.856592 2.258221 0.000000 3.820374 2.758629 4.302432 2.266717 2.262086 0.000000 4.156783 2.795430 2.838520 3.664167 2.744374 2.865759 0.000000 4.982195 4.577120 3.073070 5.128006 4.438205 5.239569 2.602276 0.000000 2.923163 2.473008 2.427136 2.479500 2.432387 2.480212 1.437350 2.924905 0.000000 3.324268 3.826108 2.917906 2.889259 2.943202 3.804225 2.506990 2.434159 1.562562 0.000000 1.877312 1.397370 1.422085 3.127072 3.833257 2.990245 2.426693 3.627770 1.577791 2.579679 0.000000 3.389532 3.051363 3.825824 1.418845 1.410457 1.395634 2.385561 4.295048 1.563588 2.536614 2.607899 0.000000 4.190026 4.475227 2.860862 4.414967 4.198654 5.046816 2.936593 1.287357 2.594039 1.538814 3.251519 3.910338 0.000000 4.640190 5.503609 3.587759 5.283134 5.419926 6.273327 4.366240 2.422288 3.837980 2.564181 4.186098 5.082177 1.458416 0.000000 5.799065 6.511337 4.405119 6.653631 6.655777 7.513180 5.334639 2.973329 5.039760 3.877497 5.278928 6.371933 2.524423 1.382669 0.000000 6.580677 7.680025 5.530082 7.641274 7.893863 8.744180 6.758630 4.477306 6.305959 5.053464 6.407966 7.566650 3.888652 2.504976 1.510614 0.000000 6.676057 6.834733 4.756668 7.471467 7.108103 7.947024 5.400110 2.842391 5.502379 4.598305 5.784725 6.923199 3.066696 2.552539 1.510885 2.567560 0.000000 2.804787 4.088843 3.173991 2.695284 3.494633 4.143651 3.440970 3.333917 2.206576 1.100961 2.754409 2.886662 2.195823 2.653670 4.033157 4.947079 5.043239 0.000000 4.226898 4.615839 3.965237 2.943008 2.442392 3.949454 2.833499 2.828731 2.161079 1.107882 3.506847 2.592606 2.135989 3.109311 4.355094 5.512711 5.016565 1.780915 0.000000 4.593355 3.478356 2.832249 4.354878 3.392210 3.863382 1.023959 1.668195 1.992218 2.455943 2.893166 3.200866 2.327926 3.751754 4.554912 6.030068 4.463530 3.489099 2.794159 0.000000 4.324007 5.703455 3.934233 5.003210 5.521280 6.343293 4.888069 3.358128 4.057744 2.681803 4.318109 5.103882 2.176606 1.096738 2.136107 2.681455 3.530841 2.318181 3.211153 4.454850 0.000000 7.577447 8.606411 6.483166 8.379576 8.449622 9.504279 7.426750 5.012259 7.066671 5.742354 7.329970 8.278942 4.543867 3.241111 2.160372 1.107853 2.833148 5.710158 6.033084 6.635582 3.465305 0.000000 6.881892 7.917363 5.688600 8.308678 8.646026 9.287123 7.252354 4.997946 6.847922 5.749016 6.729166 8.198777 4.532942 3.236784 2.157835 1.107870 2.825228 5.637559 6.339542 6.516449 3.459725 1.769836 0.000000 6.238989 7.695969 5.649583 7.305808 7.818140 8.647529 6.974359 4.940539 6.303541 4.978379 6.365933 7.435205 4.093860 2.635813 2.189842 1.102085 3.525632 4.640549 5.435213 6.367991 2.339402 1.795804 1.794928 0.000000 7.619301 7.840341 5.708210 8.534871 8.196697 9.043733 6.482525 3.929793 6.595584 5.666912 6.808505 8.020598 4.146405 3.453194 2.171176 2.604964 1.102781 6.043849 6.066629 5.533908 4.306994 2.588146 2.604298 3.693711 0.000000 7.016898 6.965673 5.087214 7.373182 6.693684 7.756285 5.118820 2.543053 5.394465 4.499576 5.952536 6.717248 3.020227 2.867129 2.170190 3.338761 1.105172 5.117794 4.700886 4.131904 3.895810 3.393482 3.802492 4.218893 1.804664 0.000000 6.310704 6.172381 4.103253 7.345174 7.001328 7.560188 4.946819 2.601831 5.175518 4.561853 5.266559 6.682902 3.062496 2.885424 2.165418 3.303220 1.105943 5.077368 5.135822 4.026586 3.900891 3.780491 3.325655 4.186766 1.802077 1.746297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10ClF5O2</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="1.348915"
                                 y3="2.336113"
                                 z3="-0.59518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.129576"
                                 y3="1.188263"
                                 z3="1.676052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.10795"
                                 y3="1.312537"
                                 z3="1.374474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.546278"
                                 y3="-0.219596"
                                 z3="-1.769838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.291882"
                                 y3="-2.270401"
                                 z3="-0.85932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.513859"
                                 y3="-0.703703"
                                 z3="0.222003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.947511"
                                 y3="-1.322196"
                                 z3="1.337304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.631409"
                                 y3="-1.328413"
                                 z3="0.989492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.045523"
                                 y3="-0.463577"
                                 z3="0.188764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.147633"
                                 y3="-0.624652"
                                 z3="-0.807245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.121648"
                                 y3="1.01902"
                                 z3="0.723119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.359733"
                                 y3="-0.898684"
                                 z3="-0.538108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.521543"
                                 y3="-0.678427"
                                 z3="-0.116282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.640758"
                                 y3="-0.025576"
                                 z3="-0.785701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.946875"
                                 y3="-0.012209"
                                 z3="-0.332213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.008883"
                                 y3="0.720421"
                                 z3="-1.117928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.400681"
                                 y3="-0.689791"
                                 z3="0.939681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.115907"
                                 y3="0.157169"
                                 z3="-1.581753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.012388"
                                 y3="-1.600471"
                                 z3="-1.314087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.047736"
                                 y3="-1.517157"
                                 z3="1.478606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.404003"
                                 y3="0.50426"
                                 z3="-1.716323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.821784"
                                 y3="0.024576"
                                 z3="-1.404859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.48083"
                                 y3="1.497711"
                                 z3="-0.485109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.615689"
                                 y3="1.199476"
                                 z3="-2.029245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.487189"
                                 y3="-0.576033"
                                 z3="1.090299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1365"
                                 y3="-1.762918"
                                 z3="0.936166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.864331"
                                 y3="-0.278717"
                                 z3="1.815156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 1 F 5 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.5401159999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClF5O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,17H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,10,15,13,9,11,12,1,2,3,4,5,6,8,7/E:(1,2)(11,12)(13,14,15)/CRV:3.3,5.3,6.3,16.1/rA:27ClFFFFFOO1CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s15;s10;s10;s7;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6579863 0.2486394 0.2282390</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= 8001 NPrTT= 40856 LenC2= 7015 LenP2D= 22596.</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= 198 RedAO= T EigKep= 1.64D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 193 194 194 194 194 MxSgAt= 27 MxSgA2= 27.</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">-1457.11687823770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1456.33133435879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.785543878917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.05129058012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.719956221335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.30005531361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248764733483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.43660486826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136549554651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51097641414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074371545883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51593378780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004957373666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51676914807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000835360262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51689089134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121743275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51689944851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008557171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51690245479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003006282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707601755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173562760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707588372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707615997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707641880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707647843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707647914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707647923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.51707647925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1457.51707648</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.451879402646e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.494853753324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.060962928787e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153667.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138916 IEndB=      138916 NGot=   939524096 MDV=   745310630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310630 LenY=   745270985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523624 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=198022978.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.07D-14 1.19D-09 XBig12= 2.58D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.07D-14 1.19D-09 XBig12= 7.98D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.07D-14 1.19D-09 XBig12= 2.07D-01 4.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.07D-14 1.19D-09 XBig12= 2.47D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.07D-14 1.19D-09 XBig12= 8.06D-08 2.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.07D-14 1.19D-09 XBig12= 8.64D-12 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.19D-09 XBig12= 2.67D-15 8.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 84 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 121.13 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">158.977 -6.583 100.494 0.492 -17.224 103.924</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">251.214 -19.318 178.429 3.879 -52.978 202.743</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">PT1486.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 19:07:11 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.73225 -24.31758 -24.31671 -24.31643 -24.31639 -24.31511 -18.78947 -18.78212 -10.16677 -10.14146 -10.04218 -10.02555 -9.97500 -9.95273 -9.93497 -9.92670 -9.91469 -9.21125 -7.03750 -7.02311 -7.02286 -1.20549 -1.18102 -1.12887 -1.12485 -1.12439 -0.98934 -0.96171 -0.81094 -0.78080 -0.76275 -0.70758 -0.66778 -0.65769 -0.65039 -0.59142 -0.56459 -0.54358 -0.53164 -0.52758 -0.50897 -0.50163 -0.48580 -0.47019 -0.46074 -0.45440 -0.43697 -0.42113 -0.41423 -0.40462 -0.40220 -0.39861 -0.39085 -0.38468 -0.37517 -0.37296 -0.37235 -0.36985 -0.36138 -0.36083 -0.35506 -0.35375 -0.35202 -0.34548 -0.33893 -0.31330 -0.30153 -0.29797 -0.26057 -0.25463 -0.23979</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.12858 -0.07306 -0.01657 -0.01135 0.00470 0.02994 0.03308 0.04779 0.06063 0.06917 0.09714 0.09874 0.10721 0.12025 0.12216 0.12874 0.13549 0.13799 0.14612 0.15558 0.16632 0.16897 0.17540 0.18466 0.20874 0.21595 0.22549 0.23198 0.25879 0.26403 0.26872 0.27469 0.28155 0.29327 0.29502 0.30915 0.31655 0.33057 0.33716 0.35174 0.35390 0.36274 0.40038 0.41238 0.42191 0.42496 0.44467 0.44971 0.46772 0.48467 0.49733 0.50595 0.53752 0.56453 0.58850 0.59926 0.62057 0.65316 0.66446 0.69775 0.71569 0.72715 0.75033 0.75624 0.79102 0.81091 0.82637 0.83609 0.84078 0.86096 0.86858 0.87732 0.89436 0.91586 0.95029 0.96110 0.97235 0.98771 1.00521 1.01988 1.02834 1.03688 1.04687 1.05742 1.06482 1.07701 1.08636 1.09524 1.11716 1.12754 1.13961 1.16247 1.17354 1.18453 1.21212 1.22135 1.32050 1.33738 1.38954 1.66229 1.74179 1.81135 1.89272 1.91711 2.00622 2.13995 5.87101 5.88439 5.89406 8.67832 22.23218 22.34263 22.37840 22.48970 22.51937 22.59087 22.61020 22.62994 22.70443 41.52186 41.54831 52.89586 52.93934 52.95205 52.97807 53.03746 217.56651</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="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl F F F F F O O C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.027730 -0.092852 -0.131176 -0.157388 -0.145203 -0.122722 -0.411924 -0.297461 0.135177 -0.618032 0.035903 0.367842 0.283853 -0.416142 0.447824 -0.803188 -0.763080 0.269580 0.290917 0.386994 0.236484 0.244644 0.247721 0.239642 0.221218 0.259810 0.263831</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl F F F F F O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.027730 -0.092852 -0.131176 -0.157388 -0.145203 -0.122722 -0.024930 -0.297461 0.135177 -0.057535 0.035903 0.367842 0.283853 -0.179659 0.447824 -0.071181 -0.018222</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.98884068e+00 3.10963797e-01 -1.24750962e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58976807e+02 -6.58263712e+00 1.00493794e+02 4.92131204e-01 -1.72235322e+01 1.03924032e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5122 -0.0023 -0.0020 -0.0013 4.2913 8.4181 24.3804 28.3019 36.2686</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">24.1998 27.8546 36.0713 56.5242 90.4859 114.3225 133.0769 141.4216 153.0566 172.8629 192.0041 205.8451 232.4916 252.7046 271.8245 284.8942 303.0493 319.0432 324.2496 370.5985 375.6754 402.7853 414.5512 428.2223 461.8181 475.0600 512.3518 552.6033 576.3059 619.6447 656.2433 734.4487 777.6545 815.5707 828.2668 849.6457 863.8016 904.6988 940.6747 950.8299 982.0840 993.4456 1023.1911 1034.7603 1041.3835 1067.5171 1080.1052 1081.2863 1129.9606 1151.1714 1171.4899 1220.7737 1265.2246 1325.7702 1376.8960 1387.1274 1394.0865 1435.6229 1441.8102 1445.5165 1451.2844 1454.3151 1469.1165 1556.1520 1622.0066 2969.3126 2974.7405 2987.3031 3008.0096 3042.2616 3063.8433 3097.5038 3097.6883 3102.6940 3128.2300</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.1217 5.0728 3.8829 7.6634 3.4498 3.3137 2.5866 4.4024 2.2789 7.4297 1.7891 2.6043 9.3211 5.6929 9.1564 9.8114 11.1672 5.9930 5.0249 18.4535 9.0576 4.4227 5.9815 4.1960 5.9212 2.8075 11.0990 6.5861 3.8758 8.1625 6.3797 4.1952 1.2186 3.9218 2.6288 2.0245 3.2946 5.8584 3.9641 1.2428 1.4635 4.0951 5.1495 6.5240 2.1993 8.6658 1.9372 3.6312 7.3902 1.8689 4.5360 2.8850 1.5541 1.6966 1.3518 1.4441 1.1956 1.0974 1.5984 1.0473 1.1510 1.0533 1.1238 3.0552 5.7657 1.0381 1.0696 1.0372 1.0648 1.0952 1.0936 1.0986 1.0986 1.1004 1.0904</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0021 0.0023 0.0030 0.0144 0.0166 0.0255 0.0270 0.0519 0.0315 0.1308 0.0389 0.0650 0.2968 0.2142 0.3986 0.4692 0.6043 0.3594 0.3113 1.4933 0.7532 0.4228 0.6056 0.4533 0.7440 0.3733 1.7166 1.1850 0.7584 1.8465 1.6188 1.3333 0.4342 1.5369 1.0625 0.8611 1.4484 2.8251 2.0667 0.6620 0.8317 2.3812 3.1764 4.1157 1.4053 5.8185 1.3316 2.5014 5.5595 1.4592 3.6677 2.5332 1.4658 1.7569 1.5100 1.6371 1.3690 1.3325 1.9577 1.2894 1.4283 1.3126 1.4290 4.3590 8.9374 5.3925 5.5766 5.4534 5.6762 5.9721 6.0485 6.2101 6.2109 6.2412 6.2871</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.6502 0.1978 0.0361 0.1083 0.2326 0.7131 1.4309 0.8939 0.6405 1.3811 4.3918 1.2965 1.3270 0.8029 3.1416 1.3598 0.2650 12.4169 3.5959 0.8675 3.8863 28.9895 9.0534 10.4525 7.2446 1.2085 7.4337 9.1478 4.1492 46.9745 35.6066 39.1499 79.7611 15.3644 38.2253 14.2354 74.2228 13.5038 142.9080 4.8678 25.4159 116.9094 32.6682 190.5609 25.1664 85.3323 37.2333 46.6833 109.1975 129.9149 255.3402 20.4424 42.5574 56.4079 8.1820 38.3608 20.5472 36.2186 320.9616 11.9785 103.3949 28.1250 15.1869 69.1154 245.5590 17.4214 771.0375 1.3874 10.1146 9.0953 3.7087 8.7218 5.1012 36.2714 9.6791</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.21 0.04 0.06 0.06 -0.05 0.06 0.08 0.11 0.00 -0.07 -0.03 -0.05 -0.11 -0.01 -0.01 -0.02 -0.03 -0.08 -0.02 0.04 0.00 -0.01 0.13 0.07 -0.01 0.05 0.01 -0.04 0.13 0.03 0.08 0.04 0.03 -0.05 -0.01 -0.03 -0.03 0.09 0.05 -0.07 0.00 0.01 -0.09 -0.12 -0.04 -0.13 -0.24 -0.09 -0.07 -0.16 -0.06 -0.05 0.18 0.08 -0.07 0.16 -0.04 -0.03 0.09 0.03 -0.08 0.01 0.01 -0.02 -0.34 -0.16 -0.26 -0.31 -0.11 -0.13 -0.18 -0.06 -0.10 -0.34 -0.15 0.11 -0.12 0.00 -0.22 -0.04 -0.03 0.13 -0.02 -0.03 -0.12 0.01 0.07 -0.09 0.05 -0.15 -0.04 -0.08 -0.05 0.05 -0.02 0.12 0.00 0.12 -0.02 -0.02 0.03 0.00 0.00 -0.14 -0.08 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.02 0.01 0.08 0.07 0.00 0.02 0.06 0.02 0.17 0.18 -0.01 -0.20 -0.06 -0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.07 -0.06 0.02 0.23 0.16 0.04 0.22 0.01 -0.01 0.03 0.33 0.04 0.36 0.29 -0.04 -0.32 -0.12 0.10 -0.17 -0.18 -0.12 -0.25 0.03 0.09 -0.01 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