<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198653</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="-4.15024"
                        y3="0.10938"
                        z3="0.21344"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.37332"
                        y3="3.90059"
                        z3="0.1961"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.38186"
                        y3="2.98906"
                        z3="0.30297"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.83707"
                        y3="-2.28056"
                        z3="0.03142"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.73559"
                        y3="-1.66436"
                        z3="-0.40864"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.08527"
                        y3="0.22585"
                        z3="-1.30855"/>
                  <atom elementType="F"
                        id="a7"
                        x3="4.1963"
                        y3="0.02181"
                        z3="0.7984"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.23885"
                        y3="-2.84054"
                        z3="1.21342"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.23807"
                        y3="-2.4983"
                        z3="-0.24251"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.57768"
                        y3="1.33116"
                        z3="-0.05136"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.99924"
                        y3="-0.88876"
                        z3="-0.14802"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-1.00582"
                        y3="-2.82239"
                        z3="-1.3520"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17102"
                        y3="-0.13073"
                        z3="-0.02822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.18327"
                        y3="1.26709"
                        z3="0.02765"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.52288"
                        y3="-0.54035"
                        z3="0.03654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.02056"
                        y3="-0.00271"
                        z3="-0.15699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.48037"
                        y3="0.44474"
                        z3="0.1340"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.81533"
                        y3="2.25837"
                        z3="0.13373"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.13066"
                        y3="1.84143"
                        z3="0.18148"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.47603"
                        y3="-0.36403"
                        z3="-0.26637"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.13297"
                        y3="2.17231"
                        z3="-0.03097"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0105"
                        y3="-3.03465"
                        z3="-1.29144"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47152"
                        y3="-3.46151"
                        z3="-1.9900"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.5237095999999</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/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/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-8977.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=000198653.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198653</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 35 32 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 0 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 4 4 4 5 6 7 10 10 10 11 11 12 12 13 13 14 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">17 18 19 8 9 12 15 20 20 20 14 16 21 13 16 22 23 14 15 18 17 20 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7051 1.7018 1.7021 1.4382 1.444 1.7025 1.7684 1.3336 1.3436 1.3422 1.3981 1.4094 1.0081 1.3995 1.3521 1.0195 1.0161 1.4431 1.414 1.4111 1.3772 1.5036 1.4406 1.3807</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 8 8 9 9 12 14 14 16 13 4 4 22 11 11 14 10 10 13 4 4 13 10 10 11 1 1 15 2 2 14 3 3 17 5 5 5 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 4 4 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 12 15 12 15 15 16 21 21 16 22 23 23 14 15 15 13 18 18 13 17 17 11 20 20 15 19 19 14 19 19 17 18 18 6 7 16 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">120.0488 109.9267 107.8706 105.7579 108.7422 103.226 105.9179 125.9052 128.1764 106.0965 119.6486 119.1201 110.7193 108.8253 130.2755 120.8992 106.6815 132.6776 120.6396 117.0522 125.4911 117.4328 112.4774 122.4813 125.0413 122.9225 115.2713 121.8058 119.7926 122.5193 117.6881 118.528 119.9438 121.5281 104.8964 105.0989 115.4971 104.2295 112.9448 113.1207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 9 9 15 15 8 8 9 9 12 12 16 16 21 21 14 14 21 21 16 16 13 13 11 11 15 15 11 11 14 14 10 10 13 13 4 4 13 13 10 10 10 11 11 11 1 1 15 15 2 2 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 13 13 16 16 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">22 23 22 23 22 23 13 17 13 17 13 17 13 18 13 18 11 20 11 20 14 15 10 20 10 18 10 18 4 17 4 17 2 19 2 19 1 19 1 19 5 6 7 5 6 7 3 18 3 18 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-30.4234 111.1185 -161.3977 -19.8558 84.4432 -134.0149 62.8502 -115.3148 -165.469 16.366 -53.4856 128.3494 0.2568 -179.3296 -179.5091 0.9044 -0.0459 179.9347 179.7129 -0.3065 0.3496 -179.6956 -0.1916 179.8285 -0.3823 179.2644 179.658 -0.6954 2.6853 -178.998 -177.3646 0.9521 -0.3871 179.5439 -179.9267 0.0044 -2.1393 177.5981 179.702 -0.5606 -177.6416 -56.8994 61.199 2.3365 123.0786 -118.823 -0.2159 179.6392 -179.9721 -0.117 0.1766 -179.6765 -179.7525 0.3945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 10153 NPrTT= 50511 LenC2= 8233 LenP2D= 25421.</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= 238 RedAO= T EigKep= 1.33D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 128</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="63">0.00074 0.00236 0.00631 0.01356 0.01538 0.01567 0.01727 0.01805 0.01851 0.01978 0.02071 0.02151 0.02237 0.02379 0.03533 0.04386 0.10057 0.10589 0.11155 0.11318 0.12020 0.13947 0.14987 0.16019 0.16230 0.20903 0.22704 0.23919 0.24368 0.24758 0.24981 0.25007 0.25080 0.25142 0.25277 0.26277 0.26532 0.26984 0.28403 0.30020 0.32071 0.32762 0.35308 0.35572 0.35835 0.38145 0.40565 0.41392 0.42718 0.43532 0.44084 0.44684 0.45379 0.46125 0.46486 0.49151 0.50092 0.51556 0.54393 0.56823 0.57841 0.61555 0.99639</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72800842D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145497 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000063 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.39721 3.40311 3.39052 3.06918 3.05282 3.41364 3.65775 2.65299 2.69176 2.65866 2.63073 2.63163 1.92990 2.65886 2.53113 1.96041 1.94652 2.70805 2.67167 2.65440 2.64791 2.83127 2.71885 2.65444 2.08998 1.99868 1.82834 1.83344 1.97837 1.69886 1.86000 2.21592 2.20717 1.82926 1.92843 1.91414 2.05471 1.91402 2.27917 2.08997 1.84406 2.31342 2.12570 2.03831 2.16461 2.07499 1.97742 2.12547 2.18025 2.11059 2.06606 2.10648 2.07653 2.14737 2.05928 2.09324 2.08044 2.10948 1.87681 1.86952 1.96564 1.86709 1.91093 1.96900 -0.82509 1.46794 3.12952 -0.86065 1.09367 -2.89649 1.29253 -1.73725 -2.68216 0.57125 -0.76366 2.48974 0.00347 3.14085 3.13104 -0.01476 -0.00149 -3.13376 -3.12916 0.02176 0.00344 3.13655 -0.00122 3.13070 -0.00436 3.14088 -3.13854 0.00671 0.08935 3.12512 -3.06144 -0.02566 0.00710 -3.13451 -3.13926 0.00231 -0.06575 3.06340 -3.09333 0.03582 -2.22123 -0.13412 1.94290 0.93081 3.01793 -1.18824 -0.03248 3.10214 3.12124 -0.02732 0.00076 -3.13391 -3.14082 0.00770</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">-0.00004 -0.00001 -0.00005 -0.00001 0.00004 -0.00014 0.00013 -0.00013 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00006 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">0.00005 -0.00007 -0.00005 0.00004 -0.00007 -0.00068 0.00047 -0.00001 -0.00013 0.00006 -0.00008 0.00006 0.00000 -0.00003 -0.00005 -0.00012 -0.00016 0.00013 -0.00004 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00013 -0.00008 0.00015 -0.00005 -0.00039 0.00024 0.00000 0.00007 -0.00008 0.00008 0.00070 0.00042 0.00096 -0.00008 0.00007 0.00001 0.00003 0.00005 -0.00008 0.00042 -0.00039 -0.00001 -0.00003 0.00003 -0.00001 -0.00007 0.00003 0.00004 -0.00006 0.00001 0.00005 0.00005 -0.00002 -0.00003 0.00007 -0.00019 0.00004 0.00001 -0.00011 0.00017 -0.00243 -0.00024 -0.00250 -0.00031 -0.00216 0.00003 0.00217 0.00196 0.00217 0.00196 0.00212 0.00192 0.00004 -0.00010 -0.00020 -0.00035 -0.00006 0.00061 0.00018 0.00085 -0.00001 0.00016 0.00004 -0.00065 -0.00002 0.00011 -0.00017 -0.00005 -0.00068 -0.00052 -0.00050 -0.00033 0.00029 0.00043 0.00012 0.00026 0.00062 0.00072 0.00039 0.00049 0.00021 0.00025 0.00031 0.00096 0.00100 0.00105 -0.00014 -0.00018 -0.00023 -0.00028 0.00000 0.00004 -0.00014 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">-0.00011 0.00000 -0.00010 0.00003 0.00011 -0.00079 0.00018 -0.00005 0.00003 -0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00004 -0.00005 -0.00009 0.00003 -0.00001 0.00002 0.00006 0.00010 0.00006 -0.00009 0.00013 -0.00004 -0.00003 0.00009 -0.00003 0.00004 0.00001 -0.00005 0.00002 0.00055 0.00052 0.00039 0.00002 0.00007 -0.00009 -0.00003 -0.00009 0.00011 0.00014 -0.00022 0.00008 -0.00005 0.00006 -0.00002 0.00002 0.00001 -0.00004 0.00005 -0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00003 0.00010 -0.00005 0.00001 0.00005 -0.00012 -0.00033 0.00106 -0.00028 0.00111 -0.00036 0.00103 0.00049 0.00050 0.00041 0.00042 0.00038 0.00039 -0.00009 -0.00019 -0.00013 -0.00023 0.00005 -0.00022 0.00008 -0.00018 -0.00008 0.00011 0.00002 0.00030 0.00011 0.00020 -0.00006 0.00003 -0.00006 -0.00009 0.00014 0.00012 0.00005 0.00009 -0.00007 -0.00003 0.00046 -0.00027 0.00046 -0.00027 0.00068 0.00072 0.00069 0.00039 0.00042 0.00039 -0.00040 -0.00043 0.00031 0.00028 -0.00011 -0.00008 -0.00016 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">-0.00006 -0.00007 -0.00015 0.00007 0.00005 -0.00146 0.00066 -0.00007 -0.00011 0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00004 -0.00016 -0.00021 0.00005 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00006 0.00004 0.00005 0.00010 -0.00008 -0.00030 0.00020 0.00004 0.00009 -0.00013 0.00009 0.00124 0.00094 0.00134 -0.00007 0.00015 -0.00008 0.00000 -0.00004 0.00003 0.00056 -0.00062 0.00008 -0.00008 0.00010 -0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00006 0.00010 -0.00010 -0.00001 0.00003 -0.00006 0.00005 -0.00276 0.00082 -0.00278 0.00080 -0.00251 0.00106 0.00266 0.00246 0.00258 0.00238 0.00251 0.00231 -0.00005 -0.00030 -0.00033 -0.00058 -0.00001 0.00039 0.00027 0.00067 -0.00009 0.00027 0.00006 -0.00035 0.00009 0.00031 -0.00023 -0.00001 -0.00075 -0.00061 -0.00035 -0.00021 0.00034 0.00052 0.00005 0.00023 0.00108 0.00045 0.00085 0.00022 0.00089 0.00097 0.00099 0.00135 0.00142 0.00144 -0.00054 -0.00061 0.00008 0.00000 -0.00011 -0.00004 -0.00030 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.39715 3.40304 3.39037 3.06925 3.05286 3.41217 3.65841 2.65292 2.69165 2.65867 2.63069 2.63164 1.92991 2.65882 2.53110 1.96025 1.94630 2.70809 2.67166 2.65440 2.64790 2.83132 2.71890 2.65450 2.09002 1.99873 1.82845 1.83336 1.97807 1.69907 1.86004 2.21601 2.20703 1.82936 1.92968 1.91508 2.05605 1.91396 2.27931 2.08989 1.84406 2.31338 2.12573 2.03887 2.16399 2.07506 1.97735 2.12557 2.18023 2.11054 2.06609 2.10648 2.07652 2.14736 2.05930 2.09325 2.08049 2.10942 1.87691 1.86942 1.96563 1.86712 1.91086 1.96905 -0.82784 1.46876 3.12674 -0.85985 1.09116 -2.89543 1.29519 -1.73479 -2.67957 0.57363 -0.76116 2.49205 0.00342 3.14055 3.13071 -0.01534 -0.00151 -3.13337 -3.12889 0.02243 0.00334 3.13682 -0.00115 3.13035 -0.00427 3.14119 -3.13877 0.00669 0.08860 3.12451 -3.06179 -0.02588 0.00744 -3.13399 -3.13921 0.00254 -0.06467 3.06385 -3.09248 0.03604 -2.22034 -0.13315 1.94390 0.93216 3.01935 -1.18679 -0.03302 3.10153 3.12132 -0.02732 0.00065 -3.13395 -3.14112 0.00747</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">0.000143 0.000028 0.008475 0.001455</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">-2.850164e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 4 4 4 5 6 7 10 10 10 11 11 12 12 13 13 14 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">17 18 19 8 9 12 15 20 20 20 14 16 21 13 16 22 23 14 15 18 17 20 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7977 1.8008 1.7942 1.6241 1.6155 1.8064 1.9356 1.4039 1.4244 1.4069 1.3921 1.3926 1.0213 1.407 1.3394 1.0374 1.0301 1.433 1.4138 1.4046 1.4012 1.4982 1.4388 1.4047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 8 8 9 9 12 14 14 16 13 4 4 22 11 11 14 10 10 13 4 4 13 10 10 11 1 1 15 2 2 14 3 3 17 5 5 5 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 4 4 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 12 15 12 15 15 16 21 21 16 22 23 23 14 15 15 13 18 18 13 17 17 11 20 20 15 19 19 14 19 19 17 18 18 6 7 16 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">119.7468 114.5161 104.7563 105.0485 113.352 97.3375 106.5703 126.9631 126.4613 104.809 110.4909 109.6721 117.7262 109.6654 130.5867 119.7462 105.6567 132.5492 121.7936 116.7864 124.0229 118.8879 113.298 121.7805 124.9191 120.9278 118.3762 120.6923 118.9766 123.0355 117.9879 119.9341 119.2004 120.8644 107.5335 107.1153 112.6227 106.9763 109.488 112.8154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 8 9 9 15 15 8 8 9 9 12 12 16 16 21 21 14 14 21 21 16 16 13 13 11 11 15 15 11 11 14 14 10 10 13 13 4 4 13 13 10 10 10 11 11 11 1 1 15 15 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 13 13 16 16 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">22 23 22 23 22 23 13 17 13 17 13 17 13 18 13 18 11 20 11 20 14 15 10 20 10 18 10 18 4 17 4 17 2 19 2 19 1 19 1 19 5 6 7 5 6 7 3 18 3 18 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-47.274 84.1065 179.308 -49.3114 62.6629 -165.9566 74.0566 -99.537 -153.6762 32.7302 -43.7548 142.6516 0.199 179.9576 179.3957 -0.8458 -0.0856 -179.5511 -179.2876 1.247 0.1969 179.7111 -0.0697 179.3761 -0.2499 179.9594 -179.825 0.3843 5.1195 179.0564 -175.4074 -1.4704 0.4069 -179.594 -179.8666 0.1325 -3.7669 175.5201 -177.2347 2.0523 -127.2672 -7.6844 111.3202 53.3316 172.9144 -68.081 -1.861 177.7393 178.8342 -1.5655 0.0435 -179.5597 -179.9556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.150238"
                                 y3="0.109379"
                                 z3="0.213438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.37332"
                                 y3="3.900591"
                                 z3="0.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.381859"
                                 y3="2.989057"
                                 z3="0.302966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.837071"
                                 y3="-2.280564"
                                 z3="0.031423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.735592"
                                 y3="-1.664356"
                                 z3="-0.408638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.085268"
                                 y3="0.225845"
                                 z3="-1.308549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="4.196298"
                                 y3="0.021807"
                                 z3="0.798401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.238848"
                                 y3="-2.840539"
                                 z3="1.213421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.238068"
                                 y3="-2.498298"
                                 z3="-0.242511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.577682"
                                 y3="1.331157"
                                 z3="-0.051359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.999238"
                                 y3="-0.888757"
                                 z3="-0.148016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-1.005821"
                                 y3="-2.822386"
                                 z3="-1.351995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.17102"
                                 y3="-0.130725"
                                 z3="-0.028219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.183266"
                                 y3="1.26709"
                                 z3="0.027649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.522879"
                                 y3="-0.540348"
                                 z3="0.036542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.02056"
                                 y3="-0.002712"
                                 z3="-0.156987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.480373"
                                 y3="0.444742"
                                 z3="0.134004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.815325"
                                 y3="2.25837"
                                 z3="0.133729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.130661"
                                 y3="1.841427"
                                 z3="0.181482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.476028"
                                 y3="-0.36403"
                                 z3="-0.26637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.132967"
                                 y3="2.172312"
                                 z3="-0.030968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.0105"
                                 y3="-3.034648"
                                 z3="-1.291443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.471517"
                                 y3="-3.461514"
                                 z3="-1.989999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.5237095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.351514 0.000000 2.981772 3.145413 0.000000 3.331021 6.354240 5.498092 0.000000 8.106752 6.943882 8.533390 5.623872 0.000000 8.375773 5.970489 8.123442 6.568996 2.122492 0.000000 8.367468 6.024047 8.153434 6.503131 2.124227 2.119716 0.000000 4.263587 6.872184 6.277389 1.438250 5.362792 6.641480 6.156791 0.000000 2.799986 7.024595 5.516275 1.444036 7.025311 7.885978 7.918600 2.496747 0.000000 5.862758 3.235682 5.241300 4.971108 3.709086 3.015001 3.048547 5.189948 6.155706 0.000000 5.257759 4.994015 5.868120 3.164486 2.856066 3.480338 3.456302 3.266802 4.533687 2.296075 0.000000 4.575280 6.927848 6.492867 1.702467 4.971112 5.934036 6.306796 2.576042 2.513745 5.061429 3.034592 0.000000 3.993773 4.042617 4.489121 2.720495 4.214067 4.458966 4.447475 3.166231 3.880478 2.279384 1.399453 3.113569 0.000000 4.489328 2.696941 3.968764 4.082600 4.626310 4.253850 4.271910 4.505672 5.094768 1.398121 2.311784 4.476735 1.443096 0.000000 2.712278 4.590085 3.997935 1.768359 5.395655 5.817872 5.797019 2.599345 2.617883 3.622670 2.552748 2.720860 1.414040 2.485526 0.000000 6.182922 4.592505 6.192606 4.483907 2.401192 2.375153 2.376384 4.533765 5.821377 1.409434 1.352130 4.305530 2.199089 2.241012 3.589215 0.000000 1.705059 4.048014 2.704582 2.802080 6.586424 6.725810 6.722963 3.674180 3.062246 4.157872 3.737037 3.880286 2.385496 2.789720 1.377206 4.532470 0.000000 3.968143 1.701807 2.673881 4.653639 6.032643 5.497921 5.528143 5.229147 5.351367 2.573026 3.643683 5.296956 2.479744 1.411054 2.888408 3.638578 2.462038 0.000000 2.660771 2.707142 1.702148 4.135157 6.859423 6.593032 6.612263 4.876580 4.498815 3.750520 4.166382 5.036662 2.788109 2.389097 2.462369 4.555002 1.440584 1.380663 0.000000 7.655995 5.763536 7.654930 5.656041 1.333590 1.343601 1.342161 5.527471 7.045194 2.554135 2.534529 5.225808 3.662254 3.686364 5.011179 1.503630 6.024378 5.045074 6.041488 0.000000 6.617710 3.052865 5.584970 5.966004 4.175052 3.038491 3.093519 6.168170 7.120910 1.008117 3.266372 6.045173 3.257659 2.150395 4.552833 2.181570 4.928957 2.954142 4.281722 2.879628 0.000000 5.411747 7.102251 7.084718 2.378020 4.085370 5.235114 5.604152 2.796580 3.435859 4.808366 2.632840 1.019503 3.170847 4.503610 3.205053 3.821627 4.498703 5.540298 5.517309 4.509862 5.770241 0.000000 4.978148 7.757941 7.107528 2.369477 5.731009 6.703645 7.213378 3.271337 2.664996 6.002136 4.014550 1.016074 4.078484 5.400825 3.555660 5.245746 4.559388 6.136602 5.768101 6.086338 6.969225 1.674743 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3067216 0.1863556 0.1213547</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-24.33325 -24.33263 -18.76096 -18.75903 -14.12205 -14.05843 -14.01705 -10.19356 -10.03985 -10.02315 -10.01898 -10.01672 -10.01450 -9.99853 -9.98051 -9.24518 -9.23154 -9.21794 -7.95439 -7.07080 -7.05738 -7.05685 -7.05623 -7.04400 -7.04337 -7.04210 -7.02994 -7.02802 -5.97400 -5.97172 -5.97005 -1.27473 -1.16778 -1.16659 -1.11046 -1.00385 -0.98360 -0.91244 -0.88374 -0.86478 -0.84659 -0.83804 -0.80871 -0.75429 -0.74130 -0.68204 -0.65703 -0.62860 -0.61925 -0.61049 -0.58168 -0.56813 -0.56448 -0.54698 -0.51839 -0.50599 -0.49833 -0.48179 -0.46652 -0.46195 -0.45649 -0.43388 -0.43287 -0.42873 -0.42353 -0.41894 -0.40462 -0.39168 -0.39102 -0.38976 -0.37903 -0.37268 -0.34218 -0.33577 -0.32835 -0.32660 -0.30943 -0.30456 -0.29733 -0.29200 -0.27527 -0.27086 -0.26265 -0.25367 -0.25130 -0.23968</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12544 -0.08297 -0.06354 -0.06339 -0.02677 -0.00106 0.00723 0.02082 0.03470 0.03981 0.04552 0.05691 0.08553 0.09266 0.09635 0.10129 0.10933 0.13458 0.14423 0.15312 0.16760 0.18990 0.19585 0.21101 0.21601 0.22357 0.25223 0.26037 0.27739 0.28235 0.29813 0.30199 0.30444 0.31512 0.32582 0.33236 0.34360 0.35321 0.35384 0.35694 0.36804 0.38683 0.39138 0.40750 0.41868 0.42998 0.43904 0.44515 0.46036 0.47089 0.47850 0.48813 0.50368 0.50871 0.54172 0.55031 0.56338 0.57274 0.58145 0.60201 0.60283 0.61674 0.62979 0.63632 0.66316 0.67003 0.68068 0.69671 0.70560 0.71090 0.72183 0.72583 0.73638 0.74685 0.76270 0.78300 0.79259 0.80784 0.81334 0.82467 0.82865 0.86531 0.86976 0.89171 0.91446 0.91805 0.93666 0.94383 0.97184 0.97452 0.98566 1.01861 1.04227 1.05346 1.06839 1.07549 1.08708 1.09764 1.12477 1.14598 1.15672 1.17773 1.24523 1.29111 1.40594 1.47489 1.51340 1.62539 1.77195 1.85624 2.19961 5.03633 5.07641 5.15580 5.80426 5.81489 5.83731 5.84241 5.86898 5.87129 5.88354 5.89444 5.96972 7.41577 8.73504 8.88965 8.99270 22.19746 22.32831 22.44982 22.50804 22.53817 22.61792 22.66225 22.77026 31.39430 31.42535 31.51341 41.51561 41.52808 52.88611 52.91990 53.05140 191.68543 217.63788 217.81828 217.92899</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="238">0.74384 1.22399 0.97513 1.00846 1.10206 0.91357 1.78209 1.80466 1.80168 0.22845 0.22611 0.22718 0.66769 0.96025 0.91231 0.48801 0.86534 0.92354 0.74383 1.22402 0.97480 1.00907 1.09519 0.91631 1.80231 1.78397 1.80233 0.22666 0.22816 0.22720 0.92619 0.69245 0.92001 0.87423 0.51568 0.93653 0.74383 1.22401 0.97486 1.00901 1.09738 0.91523 1.79240 1.79425 1.80193 0.22741 0.22729 0.22727 0.80098 0.82413 0.91449 0.66842 0.70280 0.93264 0.74089 1.22759 0.97491 1.00632 1.15178 0.41315 1.80058 1.79950 1.79888 0.20742 0.20858 0.20833 0.75759 0.74307 0.73421 0.28316 0.46958 0.36977 1.13096 0.86124 1.03253 0.89075 1.40089 1.13046 1.41232 0.46907 0.28301 0.48592 1.13096 0.86127 1.02922 0.89723 1.34468 1.36074 1.23963 0.43733 0.45788 0.36435 1.13096 0.86127 1.02951 0.89760 1.31730 1.38982 1.23752 0.41876 0.47950 0.35793 1.13255 0.85901 0.96068 1.01486 1.17995 1.18931 1.04107 0.40733 0.41736 0.30169 1.13254 0.85901 0.95944 1.01766 0.96060 1.23349 1.21906 0.26106 0.45187 0.44913 1.15913 0.83110 0.83072 0.73841 0.98092 0.99956 1.14154 0.13361 0.15058 0.44406 1.15981 0.83021 0.88835 0.78942 0.89196 1.14088 0.87159 -0.08106 0.26086 0.28121 1.15920 0.83125 0.82301 0.79463 0.97927 1.15153 1.00018 0.25173 0.49928 0.31705 1.17427 0.81386 0.75878 0.37527 0.90075 0.87045 0.84414 -0.17357 0.03911 0.20282 1.17425 0.81394 0.75666 0.25026 0.81900 0.93645 0.85772 -0.09987 -0.24363 0.18868 1.17415 0.81374 0.73117 0.60072 0.92400 0.88373 0.87360 0.05245 -0.09157 0.20792 1.17429 0.81422 0.77325 0.29875 0.90015 0.80403 0.87627 -0.05360 0.13176 0.21089 1.17428 0.81381 0.73438 0.73286 0.84415 0.92035 0.84945 -0.03228 0.03964 0.24616 1.17422 0.81390 0.73126 0.71069 0.93957 0.82049 0.88029 0.08754 -0.02913 0.24528 1.17427 0.81386 0.73770 0.64225 0.87552 0.87435 0.87218 -0.06520 -0.03689 0.23744 1.17459 0.81383 0.81723 0.26347 0.91158 0.74521 0.73540 0.11265 0.08686 0.06974 0.48493 0.16925 0.48101 0.15244 0.48419 0.15074</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2370 4.8003 -2.2572</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.1903 -137.6423 -141.8951</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1902 2.0994 10.8761</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2811 7.2669 3.0142 -1.1902 2.0994 10.8761</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">249.1998 -76.3936 -6.2742 112.5444 21.2329 5.6474 79.4003 -34.4080 -41.1670 -9.4704</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5850.2312 -3554.8606 -362.7313 86.1823 145.1005 195.8928 40.1462 169.1475 -78.7367 -1591.9974 -1009.2421 -653.0779 -31.0970 91.3889 70.8004</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.257776"
                                 y3="0.119582"
                                 z3="0.311354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.238401"
                                 y3="4.009273"
                                 z3="0.129538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.389049"
                                 y3="3.187874"
                                 z3="0.331574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.941411"
                                 y3="-2.369671"
                                 z3="0.049979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.687703"
                                 y3="-1.221646"
                                 z3="-1.469261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.206866"
                                 y3="0.79136"
                                 z3="-0.529534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="3.917018"
                                 y3="-1.051439"
                                 z3="0.773798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.528752"
                                 y3="-2.823994"
                                 z3="1.553685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.403047"
                                 y3="-2.743548"
                                 z3="-0.527617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.566188"
                                 y3="1.302193"
                                 z3="-0.14625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.967094"
                                 y3="-0.898646"
                                 z3="-0.225263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.782509"
                                 y3="-2.88918"
                                 z3="-1.234624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.188631"
                                 y3="-0.10712"
                                 z3="-0.093123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.177879"
                                 y3="1.277465"
                                 z3="-0.046306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.551619"
                                 y3="-0.474912"
                                 z3="-0.017015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.980463"
                                 y3="-0.023184"
                                 z3="-0.251523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.516428"
                                 y3="0.529843"
                                 z3="0.134667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.783435"
                                 y3="2.29354"
                                 z3="0.082159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.133799"
                                 y3="1.916386"
                                 z3="0.167946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.428315"
                                 y3="-0.390474"
                                 z3="-0.367984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.16663"
                                 y3="2.12825"
                                 z3="-0.154806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.192495"
                                 y3="-2.675012"
                                 z3="-0.952306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.996393"
                                 y3="-3.854039"
                                 z3="-1.524985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.5237095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.596260 0.000000 3.188967 3.262223 0.000000 3.410315 6.602840 5.749892 0.000000 8.252280 6.732976 8.530375 5.942472 0.000000 8.532792 5.527182 8.011411 6.937525 2.281406 0.000000 8.271179 6.579771 8.458484 6.048374 2.261166 2.275652 0.000000 4.201857 7.098361 6.410680 1.624140 6.238359 7.092806 5.779843 0.000000 3.103538 7.486483 5.993344 1.615481 7.313112 8.390849 7.624976 2.802011 0.000000 5.960413 3.265101 5.323390 5.081765 3.552598 2.716807 3.451445 5.430824 6.419248 0.000000 5.350142 5.066239 5.998808 3.270943 3.008916 3.666719 3.118256 3.619512 4.753231 2.282291 0.000000 4.849760 7.053059 6.795411 1.806418 4.776873 6.239983 5.431077 2.887178 2.718140 4.926311 2.835867 0.000000 4.095478 4.122711 4.613029 2.865633 4.261676 4.507562 4.301120 3.448087 4.179953 2.251305 1.407009 3.065220 0.000000 4.598222 2.768932 4.063918 4.219272 4.537535 4.086875 4.480795 4.721708 5.405852 1.392121 2.321712 4.437947 1.433038 0.000000 2.790078 4.674819 4.112623 1.935597 5.487907 5.918300 5.555516 2.825916 2.972408 3.591034 2.562583 2.811190 1.413789 2.462285 0.000000 6.265209 4.618363 6.283515 4.580175 2.415340 2.386973 2.420503 4.839205 6.038111 1.392598 1.339418 4.100541 2.176489 2.232288 3.568565 0.000000 1.797728 4.158830 2.804527 2.957194 6.643157 6.761082 6.655686 3.773239 3.455401 4.164515 3.782202 4.070767 2.424098 2.801960 1.401212 4.547198 0.000000 4.104835 1.800847 2.766092 4.804943 5.895296 5.247268 5.810465 5.376805 5.710205 2.560404 3.653616 5.347382 2.479452 1.404648 2.874764 3.621834 2.473186 0.000000 2.785740 2.823860 1.794187 4.291994 6.813045 6.477360 6.766641 4.975696 4.879526 3.763756 4.206490 5.185233 2.818939 2.407900 2.468086 4.567827 1.438754 1.404667 0.000000 7.732895 5.748923 7.731133 5.738107 1.403902 1.424419 1.406901 5.846995 7.227029 2.526224 2.517185 4.972489 3.638425 3.667538 4.993001 1.498246 6.036523 5.014519 6.045324 0.000000 6.747225 3.066476 5.676702 6.095017 3.906823 2.467845 3.746543 6.410890 7.409096 1.021262 3.256679 5.919294 3.247759 2.165812 4.541015 2.161639 4.956787 2.964179 4.317725 2.825114 0.000000 5.404767 6.784963 6.989223 2.377259 3.820471 5.320681 4.414464 3.043826 3.621184 4.284264 2.069799 1.037403 2.734506 4.055012 2.959247 3.274160 4.334843 5.168081 5.267594 4.003884 5.254003 0.000000 5.458793 8.071163 7.665517 2.361550 5.373392 7.045889 6.105782 3.289774 2.831946 5.920680 3.778743 1.030053 4.091712 5.467882 3.741757 5.015857 4.927816 6.357750 6.120254 5.736983 6.904338 1.769610 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2821190 0.1835459 0.1171728</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= 227 227 227 227 227 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 10153 NPrTT= 50511 LenC2= 8166 LenP2D= 25086.</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= 238 RedAO= T EigKep= 1.88D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 226 226 226 226 MxSgAt= 23 MxSgA2= 23.</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">-2696.91462024916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2696.33071247004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.583907779122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.06842390224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.737711432200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.39545027363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327026371388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.44181434750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046364073873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47479095083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032976603328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47928468244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004493731607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47982935050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000544668068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47992275089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093400387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47992637947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003628576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47993065410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004274637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47993107109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000416991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990141960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029651492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990187577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990169981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990192555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990193506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990193610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990193622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990193620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.47990193625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-2697.47990194</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.691308972038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.092045495496e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.264074594238e+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=411476685.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191384 IEndB=      191384 NGot=   939524096 MDV=   534873252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873252 LenY=   534816167</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=  28441 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">8.80116012e-01 1.88859167e+00 -8.88036225e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 17 17 16 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049346976 -0.013086767 0.003087840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014921588 0.048802567 0.001726017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032898100 0.037378200 0.003532713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065402184 0.052635824 -0.094943590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007025996 -0.065583733 -0.005928774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018975570 0.040301307 -0.060213624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025572879 0.027626154 0.064204423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082677388 -0.072919553 0.162313016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.177423956 -0.032350605 -0.036970302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011835451 -0.020072031 -0.000332652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012460172 -0.000738221 -0.001181387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027635054 -0.015948784 -0.036281930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017714774 0.019054534 0.002986838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546729 -0.008112096 -0.001203078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028832939 0.033141351 -0.006698852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018026211 -0.002839892 0.000563108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018642866 0.022914720 0.000819570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013126130 -0.038733250 -0.001833057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016153248 -0.031948743 -0.003116295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037254631 0.001330824 0.002265906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007374109 0.008797774 -0.000048833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222376 0.009326925 0.008699277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015353227 0.001023496 -0.001446332</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.177423956</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.042332258</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">-2697.58157861026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163752191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058911653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58162560196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011919950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163850347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012901508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163877906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163890157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163893778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163893919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163893924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163893934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58163893931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-2697.58163894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.688859481206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.078690416164e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.198937629331e+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=411476685.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191384 IEndB=      191384 NGot=   939524096 MDV=   534873252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873252 LenY=   534816167</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=  28441 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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-100.765731 -100.751736 -100.741840 -88.330224 -24.351126 -24.345505 -24.343498 -18.780685 -18.778300 -14.132805 -14.073384 -14.036574 -10.206166 -10.053620 -10.037107 -10.033709 -10.032487 -10.026750 -10.011911 -10.003287 -9.244380 -9.230496 -9.220609 -7.919878 -7.070724 -7.057121 -7.056081 -7.055765 -7.047393 -7.042362 -7.041371 -7.032434 -7.031332 -5.939149 -5.938585 -5.937434 -1.233719 -1.158268 -1.154148 -1.022406 -0.997493 -0.896463 -0.894384 -0.889713 -0.844745 -0.833562 -0.823347 -0.805713 -0.760814 -0.737944 -0.695865 -0.656453 -0.634526 -0.625919 -0.617409 -0.572397 -0.560812 -0.560579 -0.536512 -0.515879 -0.504776 -0.491742 -0.480228 -0.473641 -0.460524 -0.451656 -0.431225 -0.429191 -0.422448 -0.420454 -0.416003 -0.410814 -0.403306 -0.397250 -0.394656 -0.384564 -0.371852 -0.339858 -0.335535 -0.328599 -0.321154 -0.315751 -0.306813 -0.294470 -0.280198 -0.268585 -0.266852 -0.263224 -0.256533 -0.248219 -0.238550 -0.137526 -0.117543 -0.094356 -0.091194 -0.079856 -0.060491 -0.039428 -0.032481 -0.016557 -0.015167 0.004517 0.009183 0.021562 0.051416 0.061534 0.072356 0.083494 0.119262 0.129468 0.146681 0.156184 0.173891 0.179997 0.191388 0.208677 0.213159 0.243541 0.262068 0.275598 0.279803 0.291438 0.294056 0.302368 0.306846 0.314626 0.316000 0.325687 0.337340 0.346970 0.350564 0.357755 0.376012 0.387278 0.392120 0.413258 0.422772 0.430501 0.438265 0.448637 0.456203 0.469082 0.478652 0.485528 0.496840 0.530463 0.536933 0.556973 0.573671 0.582554 0.590674 0.601927 0.618631 0.631286 0.633807 0.655324 0.668135 0.675543 0.690222 0.691481 0.704902 0.719738 0.721049 0.736302 0.746582 0.753449 0.763557 0.774595 0.788643 0.802031 0.812773 0.826611 0.835081 0.865293 0.870921 0.890629 0.904731 0.915930 0.922352 0.941501 0.953062 0.992633 1.004014 1.013190 1.045535 1.055512 1.070692 1.090293 1.111987 1.117042 1.127204 1.138691 1.172930 1.209632 1.254908 1.383653 1.386010 1.448073 1.519162 1.763373 1.799879 2.156269 5.042990 5.049233 5.068324 5.803943 5.805704 5.835325 5.841605 5.861985 5.866331 5.873431 5.887676 5.958377 7.361358 8.693823 8.837764 8.918154 22.175432 22.320993 22.439805 22.491217 22.514484 22.600186 22.637674 22.744870 31.380882 31.412274 31.496783 41.408947 41.427491 52.868700 52.878036 53.020612 191.603311 217.584489 217.751232 217.835320</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">137.016850 137.016815 137.016763 121.098595 37.166745 37.166560 37.166641 29.118355 29.118708 22.044084 22.045723 22.046432 15.965017 15.953359 15.954947 15.955729 15.955871 15.952276 15.951988 15.952736 21.398663 21.398484 21.398479 18.409380 20.478914 20.478342 20.498555 20.498371 20.478148 20.498187 20.498871 20.498203 20.499010 17.472608 17.476477 17.478965 3.286318 3.863360 3.871455 1.817307 2.568805 2.736880 2.121812 2.036140 2.539556 2.138094 2.387225 2.708264 2.205510 2.226558 2.475664 2.443128 1.900990 2.164243 2.176680 2.006862 2.653460 2.671276 1.939442 1.871252 1.859570 1.686013 1.615774 1.474221 2.071255 2.323550 3.109209 3.118244 2.222182 2.133783 1.918050 2.492506 3.180196 3.031308 3.058678 3.516510 1.630957 1.901429 2.307268 2.021925 2.321657 2.073767 2.054527 2.533866 2.003581 1.966226 2.141963 1.970622 2.269934 2.277060 2.209781 1.997296 3.028021 2.767972 2.236298 2.092127 2.900368 2.904819 3.147469 2.941449 3.097570 4.040173 2.669337 2.042658 3.050971 2.626997 1.592315 2.208604 1.970143 1.811835 2.261508 1.616904 2.045213 1.910304 1.655176 1.305022 1.562164 1.491963 2.128948 2.164488 2.158597 1.557776 1.532847 1.653720 2.241047 2.203970 2.184686 2.571523 2.355939 1.906361 1.781951 1.949538 1.960424 2.019258 2.516203 2.637648 2.122681 2.323007 2.010450 2.349600 2.531734 2.418215 2.182607 3.427803 2.444366 2.194453 2.431584 2.370835 2.918842 2.945600 2.780608 3.045328 2.740489 3.028741 2.643055 2.927856 2.975574 2.801617 2.723378 2.951125 2.818598 2.758289 3.043786 2.729012 2.904083 2.723010 2.926034 2.662582 2.825753 2.724698 2.705223 2.770222 2.977636 3.218225 2.815791 2.955701 3.075827 3.132917 3.377678 3.002691 3.103627 3.016026 3.061817 3.030389 3.064292 3.372815 3.252330 3.504416 3.485090 3.463077 3.145050 3.510747 3.853367 3.453166 4.147204 4.886765 3.972263 4.289294 4.713400 6.315607 6.331163 6.469417 13.867479 13.829578 13.888359 16.520485 16.516797 16.512978 16.570803 16.523071 16.542508 16.541503 16.581430 16.493023 29.747213 34.817410 34.905630 34.932767 57.403361 57.407625 57.388763 57.405598 57.410446 57.395416 57.400767 57.387868 80.078076 80.072095 80.069606 105.856096 105.855125 135.441275 135.439154 135.431921 495.403208 561.838825 562.024249 562.108349</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.688859481206D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5578.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 10:33:15 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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl S F F F O O N N N C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.145638 0.101063 0.121668 1.104710 -0.097167 -0.123293 -0.120173 -0.503793 -0.543857 -0.409642 -0.033218 -0.807118 0.194104 0.546532 -0.169910 0.069986 -0.322808 -0.374114 -0.125487 0.269436 0.345822 0.366551 0.365070</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="86">-24.34551 -24.34350 -18.78068 -18.77830 -14.13280 -14.07338 -14.03657 -10.20617 -10.05362 -10.03711 -10.03371 -10.03249 -10.02675 -10.01191 -10.00329 -9.24438 -9.23050 -9.22061 -7.91988 -7.07072 -7.05712 -7.05608 -7.05576 -7.04739 -7.04236 -7.04137 -7.03243 -7.03133 -5.93915 -5.93859 -5.93743 -1.23372 -1.15827 -1.15415 -1.02241 -0.99749 -0.89646 -0.89438 -0.88971 -0.84475 -0.83356 -0.82335 -0.80571 -0.76081 -0.73794 -0.69586 -0.65645 -0.63453 -0.62592 -0.61741 -0.57240 -0.56081 -0.56058 -0.53651 -0.51588 -0.50478 -0.49174 -0.48023 -0.47364 -0.46052 -0.45166 -0.43122 -0.42919 -0.42245 -0.42045 -0.41600 -0.41081 -0.40331 -0.39725 -0.39466 -0.38456 -0.37185 -0.33986 -0.33553 -0.32860 -0.32115 -0.31575 -0.30681 -0.29447 -0.28020 -0.26859 -0.26685 -0.26322 -0.25653 -0.24822 -0.23855</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.13753 -0.11754 -0.09436 -0.09119 -0.07986 -0.06049 -0.03943 -0.03248 -0.01656 -0.01517 0.00452 0.00918 0.02156 0.05142 0.06153 0.07236 0.08349 0.11926 0.12947 0.14668 0.15618 0.17389 0.18000 0.19139 0.20868 0.21316 0.24354 0.26207 0.27560 0.27980 0.29144 0.29406 0.30237 0.30685 0.31463 0.31600 0.32569 0.33734 0.34697 0.35056 0.35775 0.37601 0.38728 0.39212 0.41326 0.42277 0.43050 0.43826 0.44864 0.45620 0.46908 0.47865 0.48553 0.49684 0.53046 0.53693 0.55697 0.57367 0.58255 0.59067 0.60193 0.61863 0.63129 0.63381 0.65532 0.66814 0.67554 0.69022 0.69148 0.70490 0.71974 0.72105 0.73630 0.74658 0.75345 0.76356 0.77459 0.78864 0.80203 0.81277 0.82661 0.83508 0.86529 0.87092 0.89063 0.90473 0.91593 0.92235 0.94150 0.95306 0.99263 1.00401 1.01319 1.04554 1.05551 1.07069 1.09029 1.11199 1.11704 1.12720 1.13869 1.17293 1.20963 1.25491 1.38365 1.38601 1.44807 1.51916 1.76337 1.79988 2.15627 5.04299 5.04923 5.06832 5.80394 5.80570 5.83532 5.84161 5.86198 5.86633 5.87343 5.88768 5.95838 7.36136 8.69382 8.83776 8.91815 22.17543 22.32099 22.43981 22.49122 22.51448 22.60019 22.63767 22.74487 31.38088 31.41227 31.49678 41.40895 41.42749 52.86870 52.87804 53.02061 191.60331 217.58449 217.75123 217.83532</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-100.76573 -100.75174 -100.74184 -88.33022 -24.35113 -24.34551 -24.34350 -18.78068 -18.77830 -14.13280 -14.07338 -14.03657 -10.20617 -10.05362 -10.03711 -10.03371 -10.03249 -10.02675 -10.01191 -10.00329 -9.24438 -9.23050 -9.22061 -7.91988 -7.07072 -7.05712 -7.05608 -7.05576 -7.04739 -7.04236 -7.04137 -7.03243 -7.03133 -5.93915 -5.93859 -5.93743 -1.23372 -1.15827 -1.15415 -1.02241 -0.99749 -0.89646 -0.89438 -0.88971 -0.84475 -0.83356 -0.82335 -0.80571 -0.76081 -0.73794 -0.69586 -0.65645 -0.63453 -0.62592 -0.61741 -0.57240 -0.56081 -0.56058 -0.53651 -0.51588 -0.50478 -0.49174 -0.48023 -0.47364 -0.46052 -0.45166 -0.43122 -0.42919 -0.42245 -0.42045 -0.41600 -0.41081 -0.40331 -0.39725 -0.39466 -0.38456 -0.37185 -0.33986 -0.33553 -0.32860 -0.32115 -0.31575 -0.30681 -0.29447 -0.28020 -0.26859 -0.26685 -0.26322 -0.25653 -0.24822 -0.23855 -0.13753 -0.11754 -0.09436 -0.09119 -0.07986 -0.06049 -0.03943 -0.03248 -0.01656 -0.01517 0.00452 0.00918 0.02156 0.05142 0.06153 0.07236 0.08349 0.11926 0.12947 0.14668 0.15618 0.17389 0.18000 0.19139 0.20868 0.21316 0.24354 0.26207 0.27560 0.27980 0.29144 0.29406 0.30237 0.30685 0.31463 0.31600 0.32569 0.33734 0.34697 0.35056 0.35775 0.37601 0.38728 0.39212 0.41326 0.42277 0.43050 0.43826 0.44864 0.45620 0.46908 0.47865 0.48553 0.49684 0.53046 0.53693 0.55697 0.57367 0.58255 0.59067 0.60193 0.61863 0.63129 0.63381 0.65532 0.66814 0.67554 0.69022 0.69148 0.70490 0.71974 0.72105 0.73630 0.74658 0.75345 0.76356 0.77459 0.78864 0.80203 0.81277 0.82661 0.83508 0.86529 0.87092 0.89063 0.90473 0.91593 0.92235 0.94150 0.95306 0.99263 1.00401 1.01319 1.04554 1.05551 1.07069 1.09029 1.11199 1.11704 1.12720 1.13869 1.17293 1.20963 1.25491 1.38365 1.38601 1.44807 1.51916 1.76337 1.79988 2.15627 5.04299 5.04923 5.06832 5.80394 5.80570 5.83532 5.84161 5.86198 5.86633 5.87343 5.88768 5.95838 7.36136 8.69382 8.83776 8.91815 22.17543 22.32099 22.43981 22.49122 22.51448 22.60019 22.63767 22.74487 31.38088 31.41227 31.49678 41.40895 41.42749 52.86870 52.87804 53.02061 191.60331 217.58449 217.75123 217.83532</array>
                        <matrix cols="238"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5025 0.3570 7.3823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4286 9.2615 0.1671 -4.5025 0.3570 7.3823</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">274.2490 -95.5907 6.6868 127.0310 28.8774 13.7151 96.0839 -17.9351 -30.3273 -4.8436</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5930.0702 -3763.1174 -434.0090 41.6541 178.7188 142.8798 37.6537 218.4256 -86.5784 -1701.6957 -1051.2909 -759.5972 -42.5678 91.0191 44.2246</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">-2697.5816389</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.904E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.788E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0099388,6.8856788,0.12426,-3.3475213,0.2654432,5.4885566</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H3Cl3F3N3O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4822665 1.8833025 -0.6191836</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="-4.25777622"
                        y3="0.11958212"
                        z3="0.31135352">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046896 0.000005179 0.000009372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003986 -0.000009438 -0.000009136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032087 -0.000041528 -0.000007929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000080789 -0.000164707 -0.000068947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035637 0.000062991 0.000105729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000717 0.000021192 0.000013536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009438 -0.000012944 0.000024060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008508 0.000002504 -0.000000251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000040795 0.000001943 -0.000009356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000052029 -0.000021882 0.000042468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004860 0.000029311 0.000020283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000094654 0.000048564 0.000156928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000075597 -0.000009814 -0.000026339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038226 -0.000039567 -0.000005034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000065498 0.000168504 -0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028841 0.000042845 -0.000036548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000112982 -0.000092960 -0.000023647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000079784 0.000027467 -0.000000394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000055689 0.000103279 0.000015805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000058846 -0.000115858 -0.000130145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020604 0.000002468 -0.000033753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008533 0.000002032 -0.000017923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001150 -0.000009580 -0.000015974</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.23840112"
                        y3="4.009273"
                        z3="0.12953841"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.38904924"
                        y3="3.18787397"
                        z3="0.33157372"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.94141085"
                        y3="-2.36967094"
                        z3="0.04997863"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.68770272"
                        y3="-1.22164636"
                        z3="-1.4692614"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.20686596"
                        y3="0.79136002"
                        z3="-0.52953396"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.91701754"
                        y3="-1.05143911"
                        z3="0.77379773"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.52875222"
                        y3="-2.82399363"
                        z3="1.55368513"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.40304677"
                        y3="-2.74354795"
                        z3="-0.52761653"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.56618767"
                        y3="1.30219294"
                        z3="-0.14625033"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.96709382"
                        y3="-0.8986465"
                        z3="-0.22526345"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.78250945"
                        y3="-2.88917976"
                        z3="-1.23462401"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18863073"
                        y3="-0.10712028"
                        z3="-0.09312301"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.17787881"
                        y3="1.27746498"
                        z3="-0.04630638"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55161899"
                        y3="-0.47491226"
                        z3="-0.0170146"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.98046315"
                        y3="-0.02318388"
                        z3="-0.2515229"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.51642782"
                        y3="0.52984272"
                        z3="0.13466713"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.78343518"
                        y3="2.29353958"
                        z3="0.08215888"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.13379948"
                        y3="1.91638559"
                        z3="0.1679458"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.42831549"
                        y3="-0.39047379"
                        z3="-0.36798413"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.16663007"
                        y3="2.12825049"
                        z3="-0.15480644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.19249454"
                        y3="-2.67501228"
                        z3="-0.95230554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.99639269"
                        y3="-3.85403868"
                        z3="-1.52498528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.5237095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198653</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H3Cl3F3N3O2S)]</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="-4.25778"
                        y3="0.11958"
                        z3="0.31135"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.2384"
                        y3="4.00927"
                        z3="0.12954"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.38905"
                        y3="3.18787"
                        z3="0.33157"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.94141"
                        y3="-2.36967"
                        z3="0.04998"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.6877"
                        y3="-1.22165"
                        z3="-1.46926"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.20687"
                        y3="0.79136"
                        z3="-0.52953"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.91702"
                        y3="-1.05144"
                        z3="0.7738"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.52875"
                        y3="-2.82399"
                        z3="1.55369"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.40305"
                        y3="-2.74355"
                        z3="-0.52762"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.56619"
                        y3="1.30219"
                        z3="-0.14625"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.96709"
                        y3="-0.89865"
                        z3="-0.22526"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.78251"
                        y3="-2.88918"
                        z3="-1.23462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18863"
                        y3="-0.10712"
                        z3="-0.09312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.17788"
                        y3="1.27747"
                        z3="-0.04631"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55162"
                        y3="-0.47491"
                        z3="-0.01702"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.98046"
                        y3="-0.02318"
                        z3="-0.25152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.51643"
                        y3="0.52984"
                        z3="0.13467"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.78344"
                        y3="2.29354"
                        z3="0.08216"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.1338"
                        y3="1.91639"
                        z3="0.16795"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.42832"
                        y3="-0.39047"
                        z3="-0.36798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.16663"
                        y3="2.12825"
                        z3="-0.15481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1925"
                        y3="-2.67501"
                        z3="-0.95231"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.99639"
                        y3="-3.85404"
                        z3="-1.52499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.5237095999999</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/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/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-14018.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=000198653-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">000198653</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 35 32 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 0 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000159 0.000067 0.157420 0.036094</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.513044e-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">2201.5253927664</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-4.257776"
                                 y3="0.119582"
                                 z3="0.311354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.238401"
                                 y3="4.009273"
                                 z3="0.129538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.389049"
                                 y3="3.187874"
                                 z3="0.331574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-1.941411"
                                 y3="-2.369671"
                                 z3="0.049979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.687703"
                                 y3="-1.221646"
                                 z3="-1.469261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.206866"
                                 y3="0.79136"
                                 z3="-0.529534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="3.917018"
                                 y3="-1.051439"
                                 z3="0.773798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.528752"
                                 y3="-2.823994"
                                 z3="1.553685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.403047"
                                 y3="-2.743548"
                                 z3="-0.527617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.566188"
                                 y3="1.302193"
                                 z3="-0.14625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.967094"
                                 y3="-0.898646"
                                 z3="-0.225263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.782509"
                                 y3="-2.88918"
                                 z3="-1.234624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.188631"
                                 y3="-0.10712"
                                 z3="-0.093123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.177879"
                                 y3="1.277465"
                                 z3="-0.046306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.551619"
                                 y3="-0.474912"
                                 z3="-0.017015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.980463"
                                 y3="-0.023184"
                                 z3="-0.251523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.516428"
                                 y3="0.529843"
                                 z3="0.134667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.783435"
                                 y3="2.29354"
                                 z3="0.082159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.133799"
                                 y3="1.916386"
                                 z3="0.167946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.428315"
                                 y3="-0.390474"
                                 z3="-0.367984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.16663"
                                 y3="2.12825"
                                 z3="-0.154806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.192495"
                                 y3="-2.675012"
                                 z3="-0.952306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.996393"
                                 y3="-3.854039"
                                 z3="-1.524985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.5237095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.596260 0.000000 3.188967 3.262223 0.000000 3.410314 6.602840 5.749892 0.000000 8.252280 6.732976 8.530375 5.942472 0.000000 8.532792 5.527182 8.011411 6.937526 2.281405 0.000000 8.271179 6.579771 8.458484 6.048375 2.261166 2.275653 0.000000 4.201856 7.098362 6.410680 1.624139 6.238359 7.092806 5.779843 0.000000 3.103538 7.486483 5.993344 1.615482 7.313113 8.390849 7.624976 2.802012 0.000000 5.960413 3.265101 5.323390 5.081766 3.552597 2.716806 3.451445 5.430824 6.419249 0.000000 5.350141 5.066238 5.998808 3.270944 3.008916 3.666718 3.118256 3.619512 4.753232 2.282290 0.000000 4.849761 7.053059 6.795411 1.806419 4.776873 6.239983 5.431078 2.887178 2.718140 4.926311 2.835868 0.000000 4.095478 4.122711 4.613028 2.865633 4.261677 4.507562 4.301121 3.448087 4.179953 2.251305 1.407009 3.065220 0.000000 4.598222 2.768932 4.063918 4.219273 4.537535 4.086875 4.480795 4.721708 5.405852 1.392121 2.321712 4.437947 1.433038 0.000000 2.790078 4.674819 4.112623 1.935597 5.487907 5.918300 5.555516 2.825917 2.972408 3.591034 2.562583 2.811190 1.413789 2.462285 0.000000 6.265209 4.618363 6.283515 4.580175 2.415340 2.386973 2.420503 4.839205 6.038111 1.392598 1.339418 4.100541 2.176489 2.232288 3.568565 0.000000 1.797728 4.158830 2.804526 2.957194 6.643157 6.761082 6.655687 3.773240 3.455402 4.164516 3.782203 4.070768 2.424098 2.801960 1.401212 4.547198 0.000000 4.104835 1.800846 2.766092 4.804943 5.895296 5.247268 5.810465 5.376806 5.710206 2.560404 3.653616 5.347383 2.479452 1.404648 2.874764 3.621835 2.473186 0.000000 2.785740 2.823860 1.794187 4.291994 6.813045 6.477360 6.766641 4.975697 4.879527 3.763756 4.206490 5.185234 2.818938 2.407899 2.468086 4.567826 1.438754 1.404666 0.000000 7.732894 5.748922 7.731132 5.738107 1.403902 1.424420 1.406901 5.846994 7.227029 2.526223 2.517184 4.972488 3.638425 3.667538 4.993000 1.498246 6.036523 5.014519 6.045323 0.000000 6.747225 3.066476 5.676701 6.095017 3.906822 2.467845 3.746543 6.410890 7.409096 1.021261 3.256678 5.919293 3.247759 2.165811 4.541015 2.161638 4.956786 2.964179 4.317724 2.825113 0.000000 5.404767 6.784963 6.989223 2.377260 3.820470 5.320681 4.414464 3.043826 3.621185 4.284264 2.069800 1.037403 2.734506 4.055012 2.959247 3.274159 4.334844 5.168081 5.267594 4.003883 5.254002 0.000000 5.458793 8.071163 7.665517 2.361550 5.373393 7.045889 6.105782 3.289773 2.831946 5.920681 3.778744 1.030053 4.091712 5.467883 3.741757 5.015858 4.927816 6.357750 6.120254 5.736983 6.904338 1.769610 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H3Cl3F3N3O2S</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="-3.690072"
                                 y3="-0.7034"
                                 z3="0.033837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.370571"
                                 y3="3.801834"
                                 z3="-0.009972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.346905"
                                 y3="2.466457"
                                 z3="-0.027481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-0.979431"
                                 y3="-2.772135"
                                 z3="0.08865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.494935"
                                 y3="-0.741917"
                                 z3="-1.017021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.587203"
                                 y3="1.361857"
                                 z3="-0.139278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="4.491004"
                                 y3="-0.456195"
                                 z3="1.226016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.633619"
                                 y3="-3.096606"
                                 z3="1.642021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.301247"
                                 y3="-3.408282"
                                 z3="-0.588034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.874819"
                                 y3="1.431387"
                                 z3="-0.000805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.658051"
                                 y3="-0.840513"
                                 z3="-0.019053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.35987"
                                 y3="-3.132964"
                                 z3="-1.068597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.380061"
                                 y3="-0.251948"
                                 z3="-0.022215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.506489"
                                 y3="1.175481"
                                 z3="-0.014469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.904443"
                                 y3="-0.842301"
                                 z3="-0.04041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.510639"
                                 y3="0.192418"
                                 z3="-0.005362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.0320"
                                 y3="-0.010704"
                                 z3="-0.019026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.61743"
                                 y3="2.017999"
                                 z3="-0.016471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.888853"
                                 y3="1.420905"
                                 z3="-0.023525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.003857"
                                 y3="0.071714"
                                 z3="0.016317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.328465"
                                 y3="2.346362"
                                 z3="-0.001049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.256666"
                                 y3="-2.746952"
                                 z3="-0.717946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.335637"
                                 y3="-4.129754"
                                 z3="-1.327113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 3 Cl 3 F 3 N 3 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.5237095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2821189 0.1835459 0.1171728</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= 10153 NPrTT= 50511 LenC2= 8166 LenP2D= 25086.</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= 238 RedAO= T EigKep= 1.88D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 226 226 226 226 MxSgAt= 23 MxSgA2= 23.</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">-2696.96802287762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2695.04615892689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.921863950726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2696.48465658372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.438497656826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2696.53644437138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051787787662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.51200633093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975561959553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.46640942215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045596908776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.41854037354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047869048611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.41881539990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275026356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.24181881188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176996588018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.51859948430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276780672419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.55891981226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040320327956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.57670372756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017783915301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58139220589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004688478328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58153986221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147656325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58164529739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105435180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165001925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004721862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165097462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000955368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165118865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165119883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165119926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165119936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165119942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2697.58165119938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-2697.58165120</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.688859708730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.078690474253e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.198937989836e+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=411477065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191764 IEndB=      191764 NGot=   939524096 MDV=   534872872</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872872 LenY=   534815787</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=  28441 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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=411292682.</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= 28441 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.86D-14 1.39D-09 XBig12= 6.18D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.86D-14 1.39D-09 XBig12= 2.12D+02 3.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.86D-14 1.39D-09 XBig12= 1.25D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.86D-14 1.39D-09 XBig12= 3.16D-03 7.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.86D-14 1.39D-09 XBig12= 2.05D-06 1.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 1.86D-14 1.39D-09 XBig12= 5.54D-10 2.70D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.86D-14 1.39D-09 XBig12= 1.57D-13 5.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 1.86D-14 1.39D-09 XBig12= 1.13D-15 4.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 72 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 179.19 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">233.375 -2.379 214.194 -0.086 2.730 89.998</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">494.539 7.006 417.580 14.244 -0.435 208.270</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">PT1833.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 10:40:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.76571 -100.75173 -100.74185 -88.33022 -24.35114 -24.34551 -24.34351 -18.78067 -18.77829 -14.13280 -14.07339 -14.03657 -10.20617 -10.05361 -10.03710 -10.03370 -10.03249 -10.02674 -10.01191 -10.00328 -9.24436 -9.23049 -9.22061 -7.91987 -7.07070 -7.05712 -7.05606 -7.05574 -7.04740 -7.04236 -7.04137 -7.03244 -7.03134 -5.93914 -5.93858 -5.93743 -1.23373 -1.15827 -1.15415 -1.02240 -0.99749 -0.89646 -0.89438 -0.88971 -0.84474 -0.83356 -0.82334 -0.80571 -0.76082 -0.73794 -0.69587 -0.65645 -0.63453 -0.62592 -0.61741 -0.57240 -0.56082 -0.56059 -0.53651 -0.51588 -0.50477 -0.49174 -0.48023 -0.47364 -0.46052 -0.45165 -0.43123 -0.42920 -0.42245 -0.42045 -0.41600 -0.41081 -0.40331 -0.39725 -0.39466 -0.38457 -0.37185 -0.33985 -0.33553 -0.32860 -0.32116 -0.31575 -0.30681 -0.29447 -0.28020 -0.26858 -0.26685 -0.26322 -0.25652 -0.24821 -0.23854</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.13752 -0.11753 -0.09435 -0.09119 -0.07985 -0.06049 -0.03941 -0.03248 -0.01656 -0.01517 0.00451 0.00919 0.02157 0.05141 0.06153 0.07235 0.08350 0.11928 0.12946 0.14668 0.15616 0.17391 0.17999 0.19141 0.20874 0.21319 0.24360 0.26208 0.27563 0.27980 0.29141 0.29402 0.30240 0.30688 0.31473 0.31602 0.32571 0.33737 0.34700 0.35057 0.35777 0.37603 0.38729 0.39213 0.41330 0.42279 0.43050 0.43829 0.44861 0.45622 0.46907 0.47867 0.48553 0.49686 0.53045 0.53696 0.55703 0.57370 0.58257 0.59064 0.60192 0.61861 0.63130 0.63380 0.65534 0.66817 0.67553 0.69025 0.69152 0.70491 0.71977 0.72105 0.73633 0.74660 0.75344 0.76354 0.77466 0.78869 0.80205 0.81280 0.82664 0.83509 0.86531 0.87095 0.89064 0.90474 0.91600 0.92234 0.94155 0.95306 0.99261 1.00401 1.01325 1.04556 1.05552 1.07069 1.09029 1.11198 1.11705 1.12723 1.13872 1.17289 1.20970 1.25494 1.38364 1.38600 1.44808 1.51915 1.76337 1.79987 2.15622 5.04301 5.04923 5.06831 5.80394 5.80571 5.83533 5.84159 5.86200 5.86635 5.87344 5.88766 5.95841 7.36135 8.69384 8.83779 8.91818 22.17544 22.32100 22.43981 22.49122 22.51449 22.60019 22.63768 22.74488 31.38088 31.41228 31.49678 41.40895 41.42750 52.86869 52.87802 53.02060 191.60332 217.58450 217.75125 217.83532</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl S F F F O O N N N C C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.096563 0.047975 0.075953 0.941046 -0.125091 -0.158202 -0.127041 -0.498966 -0.499561 -0.424288 -0.062483 -0.725866 0.221876 0.538236 -0.060386 0.132537 -0.306665 -0.310208 -0.111438 0.271729 0.364936 0.373490 0.345854</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl Cl S F F F O O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.096563 0.047975 0.075953 0.941046 -0.125091 -0.158202 -0.127041 -0.498966 -0.499561 -0.059352 -0.062483 -0.006522 0.221876 0.538236 -0.060386 0.132537 -0.306665 -0.310208 -0.111438 0.271729</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19941847e+00 2.08417441e+00 -5.88147591e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.33375424e+02 -2.37919060e+00 2.14193750e+02 -8.59511735e-02 2.72988478e+00 8.99977566e+01</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">-4.3472 0.0026 0.0031 0.0037 4.0521 5.0034 11.9220 33.4803 42.8063</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">11.8215 33.4425 42.8056 60.5913 76.5151 84.9844 135.1022 142.3887 170.0397 177.3767 188.4340 190.9722 214.0429 225.9467 236.9884 256.9964 271.1581 289.5299 314.5179 332.0379 370.2260 376.0567 386.0452 392.3773 415.2862 444.7877 457.9039 478.2264 491.3209 530.6990 611.6246 628.9673 651.7810 671.4017 686.4110 708.8564 732.7169 773.0014 784.2965 832.0398 847.8509 916.6182 942.7211 945.4521 952.2791 1014.0083 1028.0359 1084.7135 1115.4895 1201.9525 1205.1984 1277.3905 1311.8120 1381.5584 1401.8814 1425.8561 1498.0315 1519.0494 1555.8545 1629.6663 3303.6757 3534.5672 3576.3997</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">18.6279 14.2518 12.2224 15.9865 22.8996 14.6298 14.1179 11.8078 10.9486 14.7333 14.8793 8.2868 14.6054 3.6289 11.9984 18.2522 2.7457 11.6580 9.2424 26.2330 12.4408 8.6769 3.9064 5.4901 9.6645 8.9649 4.1560 5.0736 10.4674 12.3663 9.2384 8.4921 16.9012 3.3331 1.5951 10.4226 10.1172 11.7359 2.0798 6.1221 11.5730 10.1801 9.0351 8.7595 9.8816 12.5441 12.5190 4.8903 1.2984 9.3673 4.6634 2.5017 9.2223 8.1844 11.2277 8.5007 1.7819 1.9312 11.9917 10.3694 1.0475 1.0975 1.0823</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0015 0.0094 0.0132 0.0346 0.0790 0.0623 0.1518 0.1410 0.1865 0.2731 0.3113 0.1781 0.3942 0.1092 0.3970 0.7103 0.1189 0.5758 0.5387 1.7040 1.0047 0.7230 0.3430 0.4980 0.9820 1.0450 0.5134 0.6836 1.4887 2.0520 2.0362 1.9793 4.2303 0.8852 0.4428 3.0856 3.2003 4.1317 0.7538 2.4971 4.9016 5.0394 4.7310 4.6132 5.2797 7.5993 7.7954 3.3901 0.9519 7.9733 3.9908 2.4051 9.3505 9.2040 13.0006 10.1825 2.3561 2.6256 17.1029 16.2256 6.7360 8.0784 8.1564</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.0101 2.4655 1.2950 0.5491 0.0875 1.9647 1.0102 2.2591 1.9962 2.3106 1.9343 5.6037 3.5029 27.8549 4.0308 2.6914 11.4191 0.2398 10.1276 1.8840 10.0579 2.3123 49.9314 102.2997 12.4436 55.8580 38.4876 52.2106 7.5379 3.2400 0.3074 14.6423 4.1130 23.5246 84.6273 0.3516 8.2920 24.0477 169.2818 32.5069 2.3247 44.0580 70.0936 49.7530 23.1463 210.7815 209.0823 209.0998 45.5650 43.1528 332.6832 138.2656 6.3033 71.3922 26.1373 1.9971 98.1449 3.9120 89.2162 1.8175 86.3060 88.9932 134.3507</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 17 17 16 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.08 0.01 0.44 -0.36 -0.01 0.07 0.52 -0.01 -0.52 -0.24 -0.01 0.05 0.09 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.03 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 0.09 0.01 -0.04 0.13 -0.04 0.03 -0.25 -0.01 0.01 0.17 -0.01 0.03 -0.08 0.09 0.02 0.08 -0.07 -0.07 -0.01 -0.01 -0.06 -0.03 -0.02 -0.05 -0.01 0.52 0.13 0.01 -0.04 -0.10 0.46 -0.02 -0.01 0.07 -0.05 -0.01 -0.03 -0.16 0.04 -0.24 -0.03 0.01 0.01 -0.02 0.00 0.05 -0.04 0.01 -0.02 -0.03 -0.02 0.01 -0.03 0.01 -0.08 -0.02 0.01 0.06 -0.02 0.01 -0.03 -0.04 -0.05 -0.01 0.00 -0.02 0.10 -0.08 -0.04 -0.33 -0.23 0.04 -0.24 -0.01 0.01 0.27 -0.01 0.01 -0.25 -0.01 0.01 0.02 0.04 0.01 -0.09 0.06 -0.01 0.13 0.01 -0.02 0.18 -0.12 -0.05 0.14 0.31 -0.15 -0.18 -0.05 0.06 0.04 -0.01 0.00 -0.05 -0.02 -0.01 0.01 -0.12 0.13 -0.34 -0.01 0.01 -0.01 -0.01 0.00 -0.06 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.01 0.08 -0.01 0.01 -0.09 -0.01 0.01 0.00 -0.02 -0.02 0.11 0.00 -0.01 -0.05 -0.05 -0.03 -0.33 -0.21 0.17 -0.49 0.01 -0.01 -0.11 0.00 0.00 -0.03 0.00 0.00 0.38 0.00 0.02 0.01 0.20 0.00 0.13 0.03 -0.01 0.16 -0.25 -0.02 0.14 -0.02 0.28 0.07 0.01 -0.11 0.10 0.00 0.00 -0.24 0.00 0.00 -0.25 0.02 -0.15 0.09 0.00 0.00 -0.28 0.00 0.00 -0.26 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.19 0.00 -0.05 0.02 0.05 -0.20 0.26 0.03 -0.01 0.38 0.02 -0.02 0.40 0.01 -0.01 -0.39 -0.05 0.00 -0.02 0.21 0.05 0.06 0.00 0.05 0.07 -0.16 0.06 0.06 -0.05 0.16 0.02 -0.08 -0.03 0.07 0.01 -0.02 -0.08 0.02 -0.01 -0.34 -0.08 -0.14 0.01 0.01 -0.02 -0.28 0.01 -0.02 -0.13 0.01 -0.02 -0.18 0.01 -0.01 -0.21 0.02 -0.01 -0.05 0.01 -0.02 -0.01 0.01 -0.01 -0.12 0.02 0.03 -0.03 0.00 -0.01 0.04 -0.07 -0.05 -0.10 -0.07 -0.17 0.13 -0.04 0.06 -0.09 0.18 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007422 0.000054636 0.000008118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022878 0.000039524 -0.000016983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000130669 -0.000125577 -0.000008303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000045562 -0.000138311 -0.000074115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016352 0.000085563 0.000112382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019646 0.000067998 0.000034285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016323 -0.000042530 0.000030574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000034805 0.000013007 -0.000001531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000094828 -0.000025731 0.000015621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012740 -0.000076198 0.000049623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003436 0.000063521 0.000003635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000086395 0.000060020 0.000149768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000106207 0.000023668 0.000000584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000096119 -0.000091700 -0.000050960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000022251 0.000158521 -0.000025539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000014334 0.000006900 -0.000022106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000123159 -0.000088299 0.000009067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000086340 -0.000014108 0.000006602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000094053 0.000115966 0.000021130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000055699 -0.000100358 -0.000151881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000014760 0.000045230 -0.000018186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000038347 -0.000034661 -0.000056352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001541 0.000002918 -0.000015431</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.238401"
                        y3="4.009273"
                        z3="0.129538"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.389049"
                        y3="3.187874"
                        z3="0.331574"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-1.941411"
                        y3="-2.369671"
                        z3="0.049979"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.687703"
                        y3="-1.221646"
                        z3="-1.469261"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.206866"
                        y3="0.79136"
                        z3="-0.529534"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.917018"
                        y3="-1.051439"
                        z3="0.773798"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.528752"
                        y3="-2.823994"
                        z3="1.553685"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.403047"
                        y3="-2.743548"
                        z3="-0.527617"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.566188"
                        y3="1.302193"
                        z3="-0.14625"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.967094"
                        y3="-0.898646"
                        z3="-0.225263"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.782509"
                        y3="-2.88918"
                        z3="-1.234624"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.188631"
                        y3="-0.10712"
                        z3="-0.093123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.177879"
                        y3="1.277465"
                        z3="-0.046306"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.551619"
                        y3="-0.474912"
                        z3="-0.017015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.980463"
                        y3="-0.023184"
                        z3="-0.251523"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.516428"
                        y3="0.529843"
                        z3="0.134667"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.783435"
                        y3="2.29354"
                        z3="0.082159"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.133799"
                        y3="1.916386"
                        z3="0.167946"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.428315"
                        y3="-0.390474"
                        z3="-0.367984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.16663"
                        y3="2.12825"
                        z3="-0.154806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.192495"
                        y3="-2.675012"
                        z3="-0.952306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.996393"
                        y3="-3.854039"
                        z3="-1.524985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.5237095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H3Cl3F3N3O2S/c9-1-2(10)4-5(6(3(1)11)20(15,18)19)17-7(16-4)8(12,13)14/h16H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,13,15,16,20,3,2,1,5,6,7,12,10,11,8,9,4/E:(12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2,18.1,19.1/rA:23ClClClSFFFO1O1NN2NC3C3C3C3C3C3C3CHHH/rB:;;;;;;s4;s4;;;s4;s11;s10s13;s4s13;s10s11;s1s15;s2s14;s3s17s18;s5s6s7s16;s10;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
