<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.4281"
                        y3="0.0983"
                        z3="-1.9157"/>
                  <atom elementType="S" id="a2" x3="4.0051" y3="0.2401" z3="0.0819"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.4962"
                        y3="0.8997"
                        z3="-1.0652"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.4900"
                        y3="1.1299"
                        z3="1.1240"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.3487"
                        y3="-1.0925"
                        z3="-0.8616"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-4.9722"
                        y3="0.7971"
                        z3="0.0216"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.7905"
                        y3="-0.8404"
                        z3="0.2283"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.7092"
                        y3="-0.8551"
                        z3="0.7220"/>
                  <atom elementType="O" id="a9" x3="4.2627" y3="1.6266" z3="0.4241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2889"
                        y3="-0.0804"
                        z3="0.1253"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4528"
                        y3="-0.5912"
                        z3="0.1949"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3802"
                        y3="0.9718"
                        z3="0.0115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8267"
                        y3="-1.3882"
                        z3="0.2738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0094"
                        y3="0.7164"
                        z3="0.0464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4558"
                        y3="-1.6435"
                        z3="0.3085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6978"
                        y3="0.2561"
                        z3="0.1092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1178"
                        y3="-0.2447"
                        z3="0.1711"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7199"
                        y3="1.9966"
                        z3="-0.1098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.5162"
                        y3="-2.2235"
                        z3="0.3581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6324"
                        y3="1.5842"
                        z3="-0.0476"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1013"
                        y3="-2.6643"
                        z3="0.4228"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3431"
                        y3="-0.7608"
                        z3="1.1083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.5954127999999</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/C8H5ClF4O3S/c9-17(14,15)6-3-1-5(2-4-6)16-8(12,13)7(10)11/h1-4,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,1,5,6,3,4,8,9,7,2/E:(1,2)(3,4)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:22ClSFFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:s1;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25145.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=000110411.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 32 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 3 4 5 6 7 7 10 10 11 11 12 12 13 13 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 8 9 10 16 16 17 17 11 16 12 13 14 15 14 18 15 19 20 21 17 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.0468 1.4508 1.4512 1.7464 1.3543 1.3552 1.3559 1.3556 1.3611 1.4282 1.3949 1.395 1.3948 1.3949 1.3948 1.0864 1.3949 1.0864 1.0834 1.0866 1.507 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 8 8 9 11 2 2 12 7 7 14 10 10 14 10 10 15 11 11 12 11 11 13 3 3 3 4 4 7 5 5 5 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 2 2 2 2 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 9 10 9 10 10 16 12 13 13 14 15 15 14 18 18 15 19 19 12 20 20 13 21 21 4 7 17 7 17 17 6 16 22 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">106.1405 105.0493 102.3937 122.0766 109.1117 110.1163 118.7992 119.9807 120.0191 120.0002 119.9945 120.0028 120.0027 120.0036 121.1272 118.8686 119.9905 121.2513 118.7571 119.9989 124.3213 115.6798 120.0041 120.3145 119.6814 108.67 110.0362 109.5005 109.5835 109.1474 109.8797 106.8095 109.6916 108.8206 109.5096 109.1118 112.7204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 8 8 9 9 16 16 11 11 11 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 10 10 18 18 10 10 19 19 3 3 3 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 2 2 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 10 10 10 10 10 11 11 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">12 13 12 13 12 13 14 15 3 4 17 14 18 14 18 15 19 15 19 12 20 12 20 13 21 13 21 11 20 11 20 11 21 11 21 5 6 22 5 6 22 5 6 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-90.0009 90.0028 157.828 -22.1683 21.3207 -158.6756 -0.0065 -179.9744 59.3551 -60.0776 179.9992 -179.9858 0.3119 0.0105 -179.6918 179.9947 -0.3827 -0.0016 179.621 -179.9684 0.0434 -0.0005 -179.9887 179.9773 0.065 0.0094 -179.9029 -0.0094 179.9797 179.6995 -0.3113 -0.0084 179.9045 -179.6403 0.2726 59.5 -57.4148 -179.0787 178.3449 61.4301 -60.2338 -61.467 -178.3818 59.9543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7260 NPrTT= 36955 LenC2= 5967 LenP2D= 19338.</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= 196 RedAO= T EigKep= 5.63D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 12 out of a maximum of 113</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="60">0.00265 0.00671 0.00983 0.01485 0.01753 0.02154 0.02157 0.02157 0.02157 0.02157 0.02159 0.02170 0.02181 0.06101 0.07603 0.08197 0.08239 0.09750 0.11440 0.13773 0.15669 0.16001 0.16005 0.16077 0.16265 0.19636 0.21190 0.21525 0.22134 0.23248 0.23577 0.24577 0.24911 0.24994 0.25013 0.25034 0.25204 0.25313 0.29731 0.31162 0.33105 0.34609 0.35220 0.35233 0.35272 0.35772 0.40094 0.42491 0.42795 0.45157 0.46473 0.46766 0.46926 0.49737 0.53045 0.53565 0.54963 0.58480 0.63052 0.95495</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.58061621D-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">0.00239438 0.00000641 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000277 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">4.57030 3.05600 3.05534 3.54207 2.68972 2.72403 2.68044 2.67576 2.70033 2.63164 2.65198 2.65516 2.67007 2.66594 2.66516 2.06750 2.66016 2.06699 2.06258 2.06541 2.92605 2.08433 1.87658 1.87041 1.73474 2.13077 1.90228 1.90716 2.13662 2.05919 2.05595 2.16799 2.16497 1.97907 2.13892 2.06112 2.11302 2.10888 2.04976 2.11485 2.11848 2.06736 2.12450 2.09133 2.08111 2.08616 2.11589 1.83776 1.96366 1.94228 1.94973 1.88472 1.88474 1.88780 1.90419 1.90893 1.89840 1.90898 1.95435 -1.53277 1.61873 2.79022 -0.34147 0.42218 -2.70952 0.18413 -2.97987 0.93347 -1.12931 3.08386 -3.11674 0.00522 0.01426 3.13622 3.11874 -0.00848 -0.01228 -3.13950 3.12718 -0.01567 0.00998 -3.13286 -3.12769 0.02186 -0.00812 3.14143 -0.01243 3.13040 -3.13443 0.00839 0.00869 -3.14100 3.13588 -0.01381 1.08943 -0.96625 -3.07807 3.09825 1.04256 -1.06926 -1.07390 -3.12959 1.04178</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">-0.00002 0.00019 0.00019 0.00009 0.00009 0.00017 -0.00009 -0.00015 0.00018 -0.00004 0.00003 0.00000 0.00004 -0.00003 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00004 0.00006 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00002 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">-0.00005 0.00073 0.00074 0.00043 -0.00004 0.00034 -0.00013 -0.00003 0.00034 -0.00022 -0.00003 0.00000 0.00000 -0.00006 0.00010 -0.00002 0.00010 -0.00002 0.00000 0.00000 -0.00013 0.00004 -0.00003 0.00011 0.00019 0.00002 -0.00010 -0.00015 -0.00009 -0.00015 -0.00017 0.00031 -0.00031 0.00009 0.00021 -0.00021 -0.00001 0.00021 -0.00016 -0.00005 0.00021 -0.00006 -0.00008 0.00014 -0.00010 -0.00006 0.00016 -0.00013 -0.00006 0.00005 -0.00020 -0.00008 0.00040 0.00000 0.00008 -0.00006 0.00001 -0.00012 0.00009 -0.00090 -0.00075 -0.00092 -0.00077 -0.00074 -0.00059 0.00475 0.00425 -0.00249 -0.00215 -0.00219 0.00017 0.00002 0.00000 -0.00015 -0.00001 0.00002 0.00016 0.00019 -0.00033 -0.00041 0.00021 0.00013 0.00045 0.00045 -0.00004 -0.00004 -0.00018 -0.00011 -0.00003 0.00005 -0.00014 -0.00014 -0.00017 -0.00018 -0.00024 -0.00029 -0.00020 -0.00041 -0.00046 -0.00038 -0.00046 -0.00051 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">-0.00025 -0.00008 -0.00007 0.00007 0.00010 0.00021 -0.00007 -0.00019 0.00013 0.00003 0.00006 -0.00004 0.00002 -0.00005 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00000 0.00014 0.00000 -0.00009 0.00018 0.00007 -0.00003 0.00002 -0.00013 0.00014 0.00004 0.00008 -0.00012 -0.00003 0.00006 -0.00003 0.00006 -0.00001 -0.00006 0.00009 0.00006 -0.00015 0.00001 0.00004 -0.00005 -0.00001 0.00013 -0.00012 0.00000 0.00019 -0.00010 -0.00007 0.00001 -0.00004 0.00019 -0.00002 -0.00003 0.00010 0.00011 -0.00032 -0.00107 -0.00103 -0.00101 -0.00097 -0.00088 -0.00084 0.00173 0.00146 0.00020 0.00013 0.00018 -0.00002 0.00007 -0.00006 0.00002 -0.00008 0.00004 -0.00004 0.00008 -0.00022 -0.00015 0.00007 0.00014 0.00009 0.00017 -0.00017 -0.00009 0.00005 -0.00002 -0.00004 -0.00011 0.00015 0.00007 0.00003 -0.00005 -0.00048 -0.00076 -0.00075 -0.00053 -0.00081 -0.00080 -0.00063 -0.00090 -0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">-0.00030 0.00066 0.00066 0.00050 0.00006 0.00055 -0.00020 -0.00022 0.00047 -0.00019 0.00003 -0.00004 0.00002 -0.00011 0.00007 -0.00001 0.00014 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00012 0.00030 0.00026 0.00000 -0.00007 -0.00028 0.00005 -0.00011 -0.00009 0.00019 -0.00034 0.00014 0.00018 -0.00015 -0.00001 0.00016 -0.00007 0.00001 0.00006 -0.00005 -0.00004 0.00009 -0.00011 0.00007 0.00004 -0.00013 0.00012 -0.00005 -0.00027 -0.00007 0.00036 0.00019 0.00006 -0.00010 0.00011 -0.00002 -0.00023 -0.00197 -0.00178 -0.00193 -0.00173 -0.00162 -0.00142 0.00648 0.00572 -0.00228 -0.00202 -0.00201 0.00015 0.00009 -0.00006 -0.00013 -0.00009 0.00006 0.00012 0.00027 -0.00055 -0.00056 0.00027 0.00027 0.00054 0.00062 -0.00021 -0.00013 -0.00013 -0.00013 -0.00006 -0.00006 0.00001 -0.00007 -0.00014 -0.00022 -0.00072 -0.00104 -0.00095 -0.00094 -0.00127 -0.00117 -0.00109 -0.00142 -0.00132</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">4.57000 3.05665 3.05601 3.54257 2.68979 2.72458 2.68024 2.67554 2.70080 2.63145 2.65201 2.65512 2.67010 2.66583 2.66523 2.06748 2.66030 2.06698 2.06259 2.06541 2.92606 2.08437 1.87646 1.87071 1.73500 2.13076 1.90221 1.90688 2.13667 2.05909 2.05586 2.16819 2.16463 1.97922 2.13910 2.06097 2.11300 2.10904 2.04968 2.11487 2.11854 2.06731 2.12446 2.09141 2.08101 2.08622 2.11593 1.83763 1.96379 1.94223 1.94947 1.88466 1.88511 1.88799 1.90424 1.90884 1.89851 1.90897 1.95412 -1.53474 1.61695 2.78829 -0.34320 0.42056 -2.71094 0.19061 -2.97415 0.93119 -1.13133 3.08185 -3.11659 0.00530 0.01420 3.13609 3.11865 -0.00842 -0.01216 -3.13923 3.12662 -0.01623 0.01026 -3.13259 -3.12715 0.02249 -0.00834 3.14130 -0.01256 3.13027 -3.13450 0.00833 0.00870 -3.14107 3.13574 -0.01404 1.08871 -0.96730 -3.07902 3.09730 1.04129 -1.07043 -1.07499 -3.13100 1.04046</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">0.000188 0.000046 0.009873 0.002394</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">-4.759122e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 2 3 4 5 6 7 7 10 10 11 11 12 12 13 13 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 8 9 10 16 16 17 17 11 16 12 13 14 15 14 18 15 19 20 21 17 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.4185 1.6172 1.6168 1.8744 1.4233 1.4415 1.4184 1.416 1.429 1.3926 1.4034 1.4051 1.4129 1.4108 1.4103 1.0941 1.4077 1.0938 1.0915 1.093 1.5484 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 8 8 9 11 2 2 12 7 7 14 10 10 14 10 10 15 11 11 12 11 11 13 3 3 3 4 4 7 5 5 5 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 2 2 2 2 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 9 10 9 10 10 16 12 13 13 14 15 15 14 18 18 15 19 19 12 20 20 13 21 21 4 7 17 7 17 17 6 16 22 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">107.52 107.1668 99.3933 122.0839 108.9927 109.2723 122.4194 117.9831 117.7975 124.2168 124.0434 113.3926 122.5511 118.0934 121.0669 120.83 117.4425 121.1722 121.38 118.4509 121.7247 119.8243 119.239 119.5279 121.2314 105.296 112.5096 111.2847 111.7115 107.9868 107.9879 108.1629 109.1018 109.3739 108.7705 109.3766 111.976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 8 8 9 9 16 16 11 11 11 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 10 10 18 18 10 10 19 19 3 3 3 4 4 4 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 2 2 2 2 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">10 10 10 10 10 10 11 11 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">12 13 12 13 12 13 14 15 3 4 17 14 18 14 18 15 19 15 19 12 20 12 20 13 21 13 21 11 20 11 20 11 21 11 21 5 6 22 5 6 22 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-87.821 92.7462 159.8678 -19.565 24.189 -155.2438 10.55 -170.7339 53.4839 -64.7046 176.6922 -178.5762 0.299 0.8171 179.6922 178.6908 -0.4858 -0.7035 -179.8801 179.174 -0.8979 0.572 -179.4999 -179.2034 1.2526 -0.4655 179.9905 -0.712 179.3585 -179.5899 0.4806 0.4978 -179.9662 179.6726 -0.7914 62.4199 -55.3622 -176.3605 177.5165 59.7344 -61.2639 -61.53 -179.312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4281"
                                 y3="0.0983"
                                 z3="-1.9157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.0051" y3="0.2401" z3="0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.4962"
                                 y3="0.8997"
                                 z3="-1.0652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.4900"
                                 y3="1.1299"
                                 z3="1.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.3487"
                                 y3="-1.0925"
                                 z3="-0.8616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.9722"
                                 y3="0.7971"
                                 z3="0.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.7905"
                                 y3="-0.8404"
                                 z3="0.2283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.7092"
                                 y3="-0.8551"
                                 z3="0.7220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="4.2627" y3="1.6266" z3="0.4241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2889"
                                 y3="-0.0804"
                                 z3="0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4528"
                                 y3="-0.5912"
                                 z3="0.1949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3802"
                                 y3="0.9718"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8267"
                                 y3="-1.3882"
                                 z3="0.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0094"
                                 y3="0.7164"
                                 z3="0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4558"
                                 y3="-1.6435"
                                 z3="0.3085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6978"
                                 y3="0.2561"
                                 z3="0.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1178"
                                 y3="-0.2447"
                                 z3="0.1711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7199"
                                 y3="1.9966"
                                 z3="-0.1098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.5162"
                                 y3="-2.2235"
                                 z3="0.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.6324"
                                 y3="1.5842"
                                 z3="-0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1013"
                                 y3="-2.6643"
                                 z3="0.4228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.3431"
                                 y3="-0.7608"
                                 z3="1.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.5954127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClF4O3S/c9-17(14,15)6-3-1-5(2-4-6)16-8(12,13)7(10)11/h1-4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,1,5,6,3,4,8,9,7,2/E:(1,2)(3,4)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.1,15.1/rA:22ClSFFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:s1;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1678941 0.1416218 0.1398223</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.5954127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.418496 0.000000 7.289072 6.963218 0.000000 8.110313 7.093042 2.277350 0.000000 9.038084 8.621995 2.882103 3.659021 0.000000 9.970629 9.365591 2.808731 2.796894 2.295431 0.000000 6.898809 6.042233 2.341565 2.345738 2.797279 3.609389 0.000000 3.289245 1.617164 8.012937 8.032848 9.255216 10.227969 6.707887 0.000000 3.281995 1.616818 7.428423 7.320235 9.427089 9.815111 6.769722 2.829651 0.000000 3.292743 1.874381 5.206877 5.337103 6.771956 7.522037 4.168853 2.846314 2.850948 0.000000 5.571353 4.618611 2.933565 3.019041 4.116195 4.867901 1.428954 5.363272 5.367984 2.744379 0.000000 3.946520 2.819787 4.323968 4.389444 6.349321 6.718689 3.767994 4.097683 3.133348 1.403365 2.425727 0.000000 4.009256 2.818478 5.195646 5.366570 6.154197 7.254194 3.681895 3.104846 4.086927 1.405051 2.431435 2.482174 0.000000 5.096462 4.134014 3.030448 3.045179 5.045628 5.312575 2.509761 5.233530 4.518283 2.412999 1.412941 1.410340 2.858843 0.000000 5.138080 4.126063 4.175170 4.331860 4.796412 5.973030 2.373368 4.494165 5.217795 2.403917 1.410753 2.844373 1.407694 2.476214 0.000000 7.696483 6.965167 1.423340 1.441495 2.418048 2.411107 1.392604 7.822791 7.480952 5.114665 2.472842 4.377981 4.888804 2.974376 3.680594 0.000000 9.059076 8.363202 2.454277 2.419489 1.418430 1.415953 2.380902 9.087621 8.966171 6.491785 3.758181 5.878961 6.053939 4.488496 4.713269 1.548400 0.000000 3.950900 2.936587 4.869920 4.894572 7.178421 7.307849 4.682046 4.423849 2.698745 2.179692 3.428077 1.094072 3.465919 2.183488 3.938183 5.082182 6.622882 0.000000 4.059467 2.935574 6.185988 6.378759 6.872022 8.156161 4.559330 2.650966 4.402628 2.182100 3.434501 3.466159 1.093804 3.952386 2.186672 5.841912 6.893006 4.357763 0.000000 5.839081 4.990157 2.588559 2.472987 5.002600 4.817615 2.798588 6.203288 5.113674 3.406898 2.193078 2.170605 3.950306 1.091470 3.467565 2.721158 4.259831 2.513902 5.043828 0.000000 5.922485 5.002506 4.576930 4.751359 4.507507 5.990548 2.542560 5.110332 6.197986 3.410793 2.169022 3.936852 2.184413 3.454036 1.092967 3.925573 4.628030 5.030806 2.543983 4.355291 0.000000 9.567107 8.635597 3.413560 2.714356 2.065550 2.063445 2.674139 9.220916 9.244781 6.774483 4.062225 6.264092 6.231402 4.909692 4.867111 2.211860 1.102980 7.053235 7.001534 4.772213 4.655515 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9821543 0.1316806 0.1307775</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= 186 186 186 186 186 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 7260 NPrTT= 36955 LenC2= 5884 LenP2D= 18897.</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= 196 RedAO= T EigKep= 7.27D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22.</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">-1789.00428391101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1788.82272931964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.181554591371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.44291402266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.620184703023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.50858489166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065670869002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58254898892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073964097255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58715847412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004609485202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58800410353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000845629411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58816866960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164566069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58817129638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002626782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58817428018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002983798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812658122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047698961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812663675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812656464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812678966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812682469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812682614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812682626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812682630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.58812682627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1789.58812683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.785880673408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.312240718346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.197335682248e+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=190329253.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136194 IEndB=      136194 NGot=   939524096 MDV=   753017432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017432 LenY=   752978575</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.86415628e+00 -6.95927143e-01 4.77065801e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 16 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020221486 -0.008498627 -0.103525913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081954120 -0.017854984 -0.022699458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829833 0.027270423 -0.044928051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001844600 0.036990866 0.040692314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004699897 -0.035513583 -0.038503672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028930391 0.043952330 -0.001131719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043734064 -0.021146196 0.003394222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083617432 -0.130091364 0.079619078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028448170 0.164473799 0.045579015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042019022 -0.006570550 0.000206635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023680587 0.016131139 -0.002466760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498867 0.007305043 -0.002066100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794328 -0.009830956 -0.000134271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016641171 0.018485435 -0.001084529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485152 -0.012478646 0.002440044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010490967 -0.045990129 0.002053300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006809197 -0.022334105 0.032070679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856773 0.004871481 0.000115316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005192905 -0.003006308 0.001106569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138002 0.000615875 -0.000173032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003142958 -0.004001153 0.000321382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177288 -0.002779792 0.009114954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.164473799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038978113</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">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">-1789.69279521671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69312779880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332582084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69303902250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088776295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69312991387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090891370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69313153887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001625002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69313374584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002206971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328806939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154323544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328827384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328780097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000472871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328827377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328831846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328832061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328832123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328832123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69328832125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1789.69328832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.783371548698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.162454110195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.124632568509e+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=190329253.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136194 IEndB=      136194 NGot=   939524096 MDV=   753017432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017432 LenY=   752978575</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=  19306 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">
                  <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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.701966 -88.338501 -24.336163 -24.334044 -24.323526 -24.323444 -18.884612 -18.825811 -18.825726 -10.177080 -10.120370 -10.042403 -10.008122 -9.981773 -9.981432 -9.975132 -9.974085 -9.179186 -7.930366 -7.005311 -6.991643 -6.991599 -5.950665 -5.948325 -5.947064 -1.205560 -1.177108 -1.140542 -1.129347 -1.064187 -1.023922 -0.938106 -0.858212 -0.790271 -0.752738 -0.750217 -0.730239 -0.679898 -0.643728 -0.623041 -0.602074 -0.570249 -0.560194 -0.551688 -0.521036 -0.514454 -0.510028 -0.490762 -0.464586 -0.461365 -0.449265 -0.445574 -0.438174 -0.432219 -0.421809 -0.409680 -0.397971 -0.394451 -0.388443 -0.383991 -0.382114 -0.374604 -0.367363 -0.359638 -0.343309 -0.304881 -0.302697 -0.294555 -0.293609 -0.291873 -0.286192 -0.270434 -0.269668 -0.199302 -0.120996 -0.103660 -0.078077 -0.046986 -0.040400 -0.033240 -0.025218 0.005600 0.036441 0.039897 0.057893 0.078182 0.088063 0.104089 0.110049 0.118599 0.126494 0.149987 0.164760 0.182115 0.194169 0.215708 0.242209 0.253414 0.260888 0.264067 0.280057 0.286064 0.288667 0.295176 0.301811 0.323158 0.327465 0.338266 0.342122 0.350127 0.353061 0.361387 0.381993 0.391028 0.396979 0.401381 0.429362 0.447864 0.478145 0.493380 0.545070 0.554568 0.567498 0.577321 0.590588 0.597026 0.601321 0.635798 0.653194 0.661111 0.676271 0.688144 0.695811 0.705207 0.744368 0.748104 0.758645 0.771430 0.782938 0.785662 0.788233 0.809900 0.824076 0.837996 0.856867 0.873986 0.889161 0.917491 0.935485 0.958587 0.977791 0.980820 0.984618 0.990950 1.035400 1.051532 1.080346 1.104410 1.136481 1.184738 1.197440 1.207852 1.292564 1.326957 1.402009 1.428720 1.669424 1.730676 1.807218 1.970318 2.109284 5.000696 5.021116 5.041082 5.868469 5.871918 5.900404 7.251341 8.521375 22.202274 22.233495 22.396157 22.454079 22.507243 22.555976 22.645170 22.707559 41.351801 41.374249 41.488247 52.853274 52.889315 52.947556 53.000244 191.481568 217.372606</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">137.017401 121.098093 37.166653 37.166946 37.167729 37.167888 29.113961 29.118194 29.118226 15.963615 15.960993 15.957323 15.953227 15.954364 15.954799 15.954116 15.954275 21.399987 18.405938 20.480973 20.499082 20.499062 17.467412 17.474019 17.477707 3.231135 3.512240 3.867708 3.881949 2.815064 2.656503 2.883534 1.596175 2.019419 1.800428 2.356943 2.677259 2.509889 2.338191 1.903214 2.402266 1.614427 2.152505 2.326243 2.164620 2.217160 2.794887 1.653909 1.825124 1.678070 1.413821 2.516944 2.226654 2.132317 2.565593 2.620236 2.823028 2.427767 2.859211 3.088589 3.032875 3.049838 2.227782 2.450315 2.947244 2.281713 2.089792 1.648264 2.337826 2.079379 1.859215 2.428619 2.207905 3.084470 2.329168 1.440767 2.698105 3.104043 2.863181 3.109863 2.928730 3.618937 2.262146 2.371216 2.930904 1.838104 2.389213 1.300985 1.435088 2.190568 2.576035 2.075245 1.116742 1.696288 1.775050 1.378974 1.948324 1.574177 1.754682 1.826852 1.427627 1.730183 1.721744 1.571639 1.774179 1.607574 1.773426 1.927121 2.150003 1.902635 2.112097 2.039152 2.090201 1.919839 1.973516 2.351293 1.878381 1.978230 2.788285 2.879092 2.741191 3.147461 2.766359 2.884429 2.447395 2.379158 2.229269 2.682952 2.662406 2.868601 2.974484 2.916372 3.038876 2.881568 2.919467 2.957074 2.817433 2.636657 2.548136 3.219990 3.225683 3.310027 2.915082 2.978788 3.103689 2.841847 3.066564 3.134796 3.186635 3.189137 3.123653 3.252571 3.366605 3.135194 3.322133 3.186545 2.904338 3.369311 2.689167 3.134417 3.370005 2.955869 3.526129 4.123013 3.704722 4.148124 5.674303 6.046700 6.337672 6.269816 6.487065 13.849187 13.833127 13.887446 16.514697 16.517818 16.539410 29.709478 34.688121 57.405356 57.405660 57.378154 57.406267 57.407129 57.395514 57.397100 57.384256 105.857989 105.855362 105.844244 135.446681 135.438500 135.438863 135.430554 495.279256 561.548662</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.783371548698D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1931.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 22:35:41 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S F F F F O O O C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.059879 0.843801 -0.112039 -0.115796 -0.137861 -0.134321 -0.240564 -0.482105 -0.480739 -0.146901 0.429447 -0.242975 -0.173222 -0.277058 -0.354353 0.289851 0.019245 0.287862 0.290158 0.298963 0.276095 0.222390</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="68">-24.32344 -18.88461 -18.82581 -18.82573 -10.17708 -10.12037 -10.04240 -10.00812 -9.98177 -9.98143 -9.97513 -9.97409 -9.17919 -7.93037 -7.00531 -6.99164 -6.99160 -5.95066 -5.94832 -5.94706 -1.20556 -1.17711 -1.14054 -1.12935 -1.06419 -1.02392 -0.93811 -0.85821 -0.79027 -0.75274 -0.75022 -0.73024 -0.67990 -0.64373 -0.62304 -0.60207 -0.57025 -0.56019 -0.55169 -0.52104 -0.51445 -0.51003 -0.49076 -0.46459 -0.46137 -0.44927 -0.44557 -0.43817 -0.43222 -0.42181 -0.40968 -0.39797 -0.39445 -0.38844 -0.38399 -0.38211 -0.37460 -0.36736 -0.35964 -0.34331 -0.30488 -0.30270 -0.29455 -0.29361 -0.29187 -0.28619 -0.27043 -0.26967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.19930 -0.12100 -0.10366 -0.07808 -0.04699 -0.04040 -0.03324 -0.02522 0.00560 0.03644 0.03990 0.05789 0.07818 0.08806 0.10409 0.11005 0.11860 0.12649 0.14999 0.16476 0.18211 0.19417 0.21571 0.24221 0.25341 0.26089 0.26407 0.28006 0.28606 0.28867 0.29518 0.30181 0.32316 0.32747 0.33827 0.34212 0.35013 0.35306 0.36139 0.38199 0.39103 0.39698 0.40138 0.42936 0.44786 0.47815 0.49338 0.54507 0.55457 0.56750 0.57732 0.59059 0.59703 0.60132 0.63580 0.65319 0.66111 0.67627 0.68814 0.69581 0.70521 0.74437 0.74810 0.75864 0.77143 0.78294 0.78566 0.78823 0.80990 0.82408 0.83800 0.85687 0.87399 0.88916 0.91749 0.93548 0.95859 0.97779 0.98082 0.98462 0.99095 1.03540 1.05153 1.08035 1.10441 1.13648 1.18474 1.19744 1.20785 1.29256 1.32696 1.40201 1.42872 1.66942 1.73068 1.80722 1.97032 2.10928 5.00070 5.02112 5.04108 5.86847 5.87192 5.90040 7.25134 8.52138 22.20227 22.23350 22.39616 22.45408 22.50724 22.55598 22.64517 22.70756 41.35180 41.37425 41.48825 52.85327 52.88931 52.94756 53.00024 191.48157 217.37261</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-100.70197 -88.33850 -24.33616 -24.33404 -24.32353 -24.32344 -18.88461 -18.82581 -18.82573 -10.17708 -10.12037 -10.04240 -10.00812 -9.98177 -9.98143 -9.97513 -9.97409 -9.17919 -7.93037 -7.00531 -6.99164 -6.99160 -5.95066 -5.94832 -5.94706 -1.20556 -1.17711 -1.14054 -1.12935 -1.06419 -1.02392 -0.93811 -0.85821 -0.79027 -0.75274 -0.75022 -0.73024 -0.67990 -0.64373 -0.62304 -0.60207 -0.57025 -0.56019 -0.55169 -0.52104 -0.51445 -0.51003 -0.49076 -0.46459 -0.46137 -0.44927 -0.44557 -0.43817 -0.43222 -0.42181 -0.40968 -0.39797 -0.39445 -0.38844 -0.38399 -0.38211 -0.37460 -0.36736 -0.35964 -0.34331 -0.30488 -0.30270 -0.29455 -0.29361 -0.29187 -0.28619 -0.27043 -0.26967 -0.19930 -0.12100 -0.10366 -0.07808 -0.04699 -0.04040 -0.03324 -0.02522 0.00560 0.03644 0.03990 0.05789 0.07818 0.08806 0.10409 0.11005 0.11860 0.12649 0.14999 0.16476 0.18211 0.19417 0.21571 0.24221 0.25341 0.26089 0.26407 0.28006 0.28606 0.28867 0.29518 0.30181 0.32316 0.32747 0.33827 0.34212 0.35013 0.35306 0.36139 0.38199 0.39103 0.39698 0.40138 0.42936 0.44786 0.47815 0.49338 0.54507 0.55457 0.56750 0.57732 0.59059 0.59703 0.60132 0.63580 0.65319 0.66111 0.67627 0.68814 0.69581 0.70521 0.74437 0.74810 0.75864 0.77143 0.78294 0.78566 0.78823 0.80990 0.82408 0.83800 0.85687 0.87399 0.88916 0.91749 0.93548 0.95859 0.97779 0.98082 0.98462 0.99095 1.03540 1.05153 1.08035 1.10441 1.13648 1.18474 1.19744 1.20785 1.29256 1.32696 1.40201 1.42872 1.66942 1.73068 1.80722 1.97032 2.10928 5.00070 5.02112 5.04108 5.86847 5.87192 5.90040 7.25134 8.52138 22.20227 22.23350 22.39616 22.45408 22.50724 22.55598 22.64517 22.70756 41.35180 41.37425 41.48825 52.85327 52.88931 52.94756 53.00024 191.48157 217.37261</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74388 1.22396 0.97455 1.01310 1.08864 0.94029 1.80186 1.80201 1.78158 0.22863 0.22849 0.23127 0.89833 0.90184 0.62185 1.02433 1.02275 0.66329 0.74108 1.22731 0.97829 1.00530 1.15294 0.62439 1.79747 1.79574 1.79710 0.20902 0.20785 0.21089 0.70792 0.69990 0.67702 0.45481 0.22273 0.59129 1.13104 0.86122 1.03145 0.91810 1.41153 1.34382 1.14918 0.48426 0.45385 0.36052 1.13104 0.86123 1.03013 0.91956 1.41362 1.22912 1.26003 0.49095 0.39886 0.43019 1.13104 0.86127 1.02993 0.92042 1.40761 1.24121 1.25613 0.50586 0.40543 0.40464 1.13104 0.86127 1.03028 0.91998 1.23878 1.26295 1.40402 0.40640 0.41583 0.48647 1.13227 0.85936 0.94328 0.89057 0.98247 1.17972 1.29713 0.16908 0.34123 0.46263 1.13292 0.85881 0.99097 1.01180 1.19392 0.95437 1.09205 0.45888 0.34434 0.41504 1.13292 0.85881 0.99107 1.01235 1.24286 0.87939 1.11732 0.48477 0.30345 0.42713 1.17445 0.81390 0.75134 0.61202 0.75859 0.95199 0.86316 -0.05621 -0.00988 0.26566 1.17449 0.81402 0.78184 0.29633 0.72518 0.96892 0.82531 -0.07725 -0.11751 0.19437 1.17438 0.81402 0.75547 0.56437 0.91163 0.95337 0.74710 -0.03044 0.10766 0.19700 1.17439 0.81407 0.75745 0.54041 0.93033 0.93417 0.74814 0.02037 0.06160 0.19924 1.17433 0.81410 0.75442 0.53445 0.92732 0.92534 0.78052 0.02857 0.11047 0.22927 1.17435 0.81410 0.75348 0.56496 0.91135 0.93932 0.77574 0.03956 0.15098 0.22375 1.17480 0.81388 0.81812 0.30122 0.90081 0.73860 0.69392 0.06880 0.09658 0.07248 1.17468 0.81393 0.79345 0.49981 0.79727 0.72887 0.88476 0.06715 0.05694 0.12345 0.50444 0.20232 0.50453 0.19863 0.50838 0.18772 0.50711 0.21031 0.50731 0.25504</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S F F F F O O O C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.190653 0.898951 -0.144972 -0.164729 -0.163537 -0.157008 -0.257734 -0.453100 -0.450080 -0.125032 0.414318 -0.194584 -0.180164 -0.278797 -0.347592 0.320793 0.059704 0.293245 0.296838 0.303900 0.282581 0.237653</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">-1.64274463e+00 -6.64966387e-01 9.80302458e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1754 -1.6902 2.4917</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1478</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.5950 -107.9414 -116.2073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9293 -5.8528 -3.1111</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.3471 16.3065 8.0406 1.9293 -5.8528 -3.1111</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-364.1942 -6.9329 53.4240 -76.5436 -23.0122 55.1649 -92.9535 -1.4188 15.5970 8.7968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8955.3374 -633.7254 -646.0261 39.2371 84.1976 -66.4201 -9.2229 246.3901 5.4035 -1548.0264 -1485.6848 -230.8718 -36.7899 56.3149 -3.9318</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">-1789.6932883</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.453E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.132E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.1015016,12.1235148,5.9779868,1.434367,-4.351442,-2.3130333</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H5Cl1F4O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6427446 -0.6649664 0.9803025</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="4.51152721"
                        y3="0.06938014"
                        z3="-2.29062065">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003100 -0.000013944 0.000019523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021230 -0.000006467 -0.000178760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002883 0.000047247 -0.000080985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033509 0.000123532 0.000112604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009724 0.000060130 0.000075439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000103624 -0.000091920 0.000058897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000164424 0.000092094 0.000040047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000080238 -0.000155261 0.000067545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026633 0.000169505 0.000075790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000083478 -0.000033936 0.000011237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000211893 -0.000068839 -0.000015818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016378 0.000047134 0.000019623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000063137 0.000012017 -0.000031821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038676 0.000022117 0.000015546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000087415 0.000015968 -0.000005068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003250 -0.000268425 -0.000006193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000181382 0.000077302 -0.000193165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004635 -0.000003690 0.000007328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003853 -0.000004921 -0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004696 0.000008502 0.000005931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005731 -0.000007681 -0.000010542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017524 -0.000020465 0.000016084</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.15412789"
                        y3="0.13205972"
                        z3="0.10050076"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.64495845"
                        y3="0.90575077"
                        z3="-1.18799916"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.77185539"
                        y3="1.33646225"
                        z3="1.04464691"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.2748518"
                        y3="-1.44010766"
                        z3="-0.80470259"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.20103594"
                        y3="0.53303006"
                        z3="-0.08504139"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.82833021"
                        y3="-0.68613697"
                        z3="0.32260962"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.84847121"
                        y3="-1.18524918"
                        z3="0.73121746"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.52924023"
                        y3="1.62328016"
                        z3="0.60015262"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.29245783"
                        y3="-0.08272891"
                        z3="0.13729046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.43264267"
                        y3="-0.39218945"
                        z3="0.23566253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49491613"
                        y3="1.06864746"
                        z3="0.04958136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78572867"
                        y3="-1.38714724"
                        z3="0.26333404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.09445731"
                        y3="0.91250486"
                        z3="0.10782855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.38715682"
                        y3="-1.53729906"
                        z3="0.31859683"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.80961657"
                        y3="0.2704842"
                        z3="0.07502188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19028704"
                        y3="-0.42255124"
                        z3="0.17986459"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.94504025"
                        y3="2.06157191"
                        z3="-0.04252608"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45429203"
                        y3="-2.25029509"
                        z3="0.32971641"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.55232684"
                        y3="1.78997513"
                        z3="0.05283887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07347"
                        y3="-2.52358237"
                        z3="0.41680947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.35604066"
                        y3="-0.86365947"
                        z3="1.17711749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.5954127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H5ClF4O3S)]</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="4.51153"
                        y3="0.06938"
                        z3="-2.29062"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.15413"
                        y3="0.13206"
                        z3="0.1005"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.64496"
                        y3="0.90575"
                        z3="-1.1880"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.77186"
                        y3="1.33646"
                        z3="1.04465"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.27485"
                        y3="-1.44011"
                        z3="-0.8047"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.20104"
                        y3="0.53303"
                        z3="-0.08504"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.82833"
                        y3="-0.68614"
                        z3="0.32261"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.84847"
                        y3="-1.18525"
                        z3="0.73122"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.52924"
                        y3="1.62328"
                        z3="0.60015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.29246"
                        y3="-0.08273"
                        z3="0.13729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.43264"
                        y3="-0.39219"
                        z3="0.23566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49492"
                        y3="1.06865"
                        z3="0.04958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78573"
                        y3="-1.38715"
                        z3="0.26333"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.09446"
                        y3="0.91251"
                        z3="0.10783"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.38716"
                        y3="-1.5373"
                        z3="0.3186"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.80962"
                        y3="0.27048"
                        z3="0.07502"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.19029"
                        y3="-0.42255"
                        z3="0.17987"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.94504"
                        y3="2.06157"
                        z3="-0.04253"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.45429"
                        y3="-2.25029"
                        z3="0.32972"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.55233"
                        y3="1.78998"
                        z3="0.05284"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07347"
                        y3="-2.52358"
                        z3="0.41681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.35604"
                        y3="-0.86366"
                        z3="1.17712"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.5954127999999</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/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29527.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=000110411-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">000110411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 32 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000263 0.000084 0.172653 0.035640</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.678672e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1464.7567095363</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="4.511527"
                                 y3="0.06938"
                                 z3="-2.290621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.154128"
                                 y3="0.13206"
                                 z3="0.100501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.644958"
                                 y3="0.905751"
                                 z3="-1.187999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.771855"
                                 y3="1.336462"
                                 z3="1.044647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.274852"
                                 y3="-1.440108"
                                 z3="-0.804703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.201036"
                                 y3="0.53303"
                                 z3="-0.085041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.82833"
                                 y3="-0.686137"
                                 z3="0.32261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.848471"
                                 y3="-1.185249"
                                 z3="0.731217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.52924"
                                 y3="1.62328"
                                 z3="0.600153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.292458"
                                 y3="-0.082729"
                                 z3="0.13729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.432643"
                                 y3="-0.392189"
                                 z3="0.235663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.494916"
                                 y3="1.068647"
                                 z3="0.049581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.785729"
                                 y3="-1.387147"
                                 z3="0.263334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.094457"
                                 y3="0.912505"
                                 z3="0.107829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.387157"
                                 y3="-1.537299"
                                 z3="0.318597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.809617"
                                 y3="0.270484"
                                 z3="0.075022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.190287"
                                 y3="-0.422551"
                                 z3="0.179865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.94504"
                                 y3="2.061572"
                                 z3="-0.042526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.454292"
                                 y3="-2.250295"
                                 z3="0.329716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.552327"
                                 y3="1.789975"
                                 z3="0.052839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.07347"
                                 y3="-2.523582"
                                 z3="0.416809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.356041"
                                 y3="-0.863659"
                                 z3="1.177117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.5954127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.418497 0.000000 7.289072 6.963218 0.000000 8.110312 7.093041 2.277350 0.000000 9.038084 8.621996 2.882104 3.659021 0.000000 9.970629 9.365591 2.808731 2.796894 2.295431 0.000000 6.898809 6.042233 2.341565 2.345737 2.797280 3.609390 0.000000 3.289245 1.617164 8.012936 8.032847 9.255216 10.227969 6.707887 0.000000 3.281995 1.616817 7.428422 7.320234 9.427089 9.815111 6.769722 2.829650 0.000000 3.292743 1.874381 5.206876 5.337103 6.771956 7.522037 4.168853 2.846314 2.850948 0.000000 5.571353 4.618612 2.933564 3.019040 4.116196 4.867900 1.428953 5.363272 5.367984 2.744379 0.000000 3.946520 2.819787 4.323968 4.389444 6.349321 6.718689 3.767994 4.097683 3.133348 1.403365 2.425727 0.000000 4.009256 2.818478 5.195646 5.366569 6.154198 7.254194 3.681895 3.104846 4.086927 1.405051 2.431436 2.482174 0.000000 5.096462 4.134015 3.030447 3.045178 5.045628 5.312574 2.509760 5.233530 4.518283 2.413000 1.412941 1.410340 2.858843 0.000000 5.138080 4.126063 4.175170 4.331860 4.796413 5.973030 2.373368 4.494165 5.217795 2.403917 1.410754 2.844372 1.407694 2.476214 0.000000 7.696484 6.965167 1.423341 1.441495 2.418048 2.411107 1.392605 7.822791 7.480952 5.114666 2.472842 4.377981 4.888804 2.974376 3.680594 0.000000 9.059076 8.363202 2.454278 2.419488 1.418431 1.415953 2.380902 9.087620 8.966171 6.491785 3.758181 5.878961 6.053939 4.488496 4.713269 1.548399 0.000000 3.950901 2.936587 4.869919 4.894571 7.178421 7.307849 4.682046 4.423849 2.698745 2.179693 3.428077 1.094073 3.465919 2.183488 3.938183 5.082182 6.622882 0.000000 4.059467 2.935574 6.185987 6.378759 6.872022 8.156161 4.559330 2.650966 4.402627 2.182100 3.434501 3.466158 1.093804 3.952386 2.186672 5.841912 6.893006 4.357763 0.000000 5.839081 4.990158 2.588559 2.472986 5.002600 4.817615 2.798587 6.203287 5.113674 3.406898 2.193077 2.170606 3.950306 1.091470 3.467565 2.721158 4.259831 2.513902 5.043828 0.000000 5.922485 5.002506 4.576930 4.751358 4.507507 5.990548 2.542560 5.110332 6.197985 3.410793 2.169022 3.936852 2.184413 3.454036 1.092967 3.925573 4.628029 5.030806 2.543983 4.355290 0.000000 9.567107 8.635597 3.413560 2.714356 2.065550 2.063444 2.674139 9.220916 9.244781 6.774484 4.062225 6.264091 6.231403 4.909691 4.867112 2.211859 1.102979 7.053235 7.001534 4.772213 4.655516 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H5ClF4O3S</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="4.197027"
                                 y3="0.206113"
                                 z3="1.914361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.721726"
                                 y3="-0.146599"
                                 z3="-0.430593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.999785"
                                 y3="-0.761104"
                                 z3="1.281151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.234604"
                                 y3="-1.45978"
                                 z3="-0.873619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.661962"
                                 y3="1.520138"
                                 z3="0.698377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-5.609864"
                                 y3="-0.526192"
                                 z3="0.270569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.269587"
                                 y3="0.63594"
                                 z3="-0.450323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.375285"
                                 y3="1.084684"
                                 z3="-1.250361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.081272"
                                 y3="-1.68729"
                                 z3="-0.763907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.859166"
                                 y3="0.061314"
                                 z3="-0.399855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.869417"
                                 y3="0.355339"
                                 z3="-0.398397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.074487"
                                 y3="-1.071244"
                                 z3="-0.133351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.33831"
                                 y3="1.340552"
                                 z3="-0.657587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.328125"
                                 y3="-0.923947"
                                 z3="-0.139878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.06223"
                                 y3="1.482267"
                                 z3="-0.660523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.231109"
                                 y3="-0.283971"
                                 z3="-0.039732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.61977"
                                 y3="0.390598"
                                 z3="-0.15854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.535093"
                                 y3="-2.04544"
                                 z3="0.055805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.99711"
                                 y3="2.189547"
                                 z3="-0.86154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.965646"
                                 y3="-1.788532"
                                 z3="0.053428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.533586"
                                 y3="2.449124"
                                 z3="-0.854399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.837722"
                                 y3="0.707279"
                                 z3="-1.192354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 F 4 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.5954127999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9821543 0.1316806 0.1307775</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= 7260 NPrTT= 36955 LenC2= 5884 LenP2D= 18897.</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= 196 RedAO= T EigKep= 7.27D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22.</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">-1789.08270426002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.24328974401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160585483995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.16305091713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080238826888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1788.59679699384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.566253923282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1788.59693357616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136582314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1779.21058076073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.386352815428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.99851812638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.787937365654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.56676709944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.431751026944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.52431005334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.957542953905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.63814731897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113837265631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.57488629094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063261028035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.66314103763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088254746688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69129877292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028157735287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69282928204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001530509121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69318154323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352261192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69321901604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037472814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322261247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003596431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322331304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000700566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322342875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322345393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322345669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322345679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1789.69322345679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1789.69322346</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">1.783371360590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.162453601956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.124632308373e+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=190329569.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136510 IEndB=      136510 NGot=   939524096 MDV=   753017116</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017116 LenY=   752978259</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=  19306 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523676 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=190199974.</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= 19306 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.30D-14 1.45D-09 XBig12= 6.07D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.30D-14 1.45D-09 XBig12= 5.19D+02 6.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.30D-14 1.45D-09 XBig12= 5.45D+00 5.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.30D-14 1.45D-09 XBig12= 1.43D-02 1.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.30D-14 1.45D-09 XBig12= 6.48D-06 2.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.30D-14 1.45D-09 XBig12= 1.14D-09 2.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.45D-09 XBig12= 2.11D-13 6.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.30D-14 1.45D-09 XBig12= 2.75D-16 1.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 351 with 69 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 142.02 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">197.422 1.944 121.052 8.345 -3.984 107.589</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.485 12.815 347.193 9.620 -5.243 332.621</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">PT1120.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 22:41:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.70197 -88.33851 -24.33616 -24.33405 -24.32353 -24.32344 -18.88461 -18.82582 -18.82574 -10.17708 -10.12037 -10.04241 -10.00813 -9.98178 -9.98143 -9.97514 -9.97409 -9.17919 -7.93037 -7.00532 -6.99165 -6.99161 -5.95067 -5.94833 -5.94707 -1.20556 -1.17711 -1.14054 -1.12935 -1.06419 -1.02393 -0.93811 -0.85821 -0.79027 -0.75274 -0.75022 -0.73024 -0.67990 -0.64373 -0.62304 -0.60207 -0.57025 -0.56019 -0.55169 -0.52104 -0.51446 -0.51003 -0.49076 -0.46459 -0.46137 -0.44927 -0.44558 -0.43818 -0.43222 -0.42181 -0.40968 -0.39797 -0.39445 -0.38844 -0.38399 -0.38211 -0.37461 -0.36736 -0.35964 -0.34331 -0.30489 -0.30270 -0.29456 -0.29361 -0.29188 -0.28620 -0.27041 -0.26967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.19931 -0.12100 -0.10366 -0.07808 -0.04698 -0.04040 -0.03324 -0.02522 0.00559 0.03644 0.03990 0.05789 0.07818 0.08806 0.10409 0.11005 0.11859 0.12649 0.14999 0.16476 0.18211 0.19416 0.21569 0.24221 0.25342 0.26089 0.26407 0.28006 0.28605 0.28866 0.29516 0.30181 0.32316 0.32747 0.33825 0.34213 0.35013 0.35305 0.36135 0.38199 0.39101 0.39698 0.40137 0.42936 0.44784 0.47814 0.49336 0.54508 0.55456 0.56749 0.57732 0.59057 0.59703 0.60132 0.63579 0.65319 0.66112 0.67630 0.68814 0.69572 0.70517 0.74438 0.74810 0.75862 0.77142 0.78292 0.78566 0.78821 0.80990 0.82405 0.83799 0.85687 0.87398 0.88914 0.91747 0.93548 0.95857 0.97778 0.98081 0.98460 0.99095 1.03540 1.05154 1.08034 1.10439 1.13649 1.18472 1.19745 1.20785 1.29257 1.32696 1.40202 1.42872 1.66943 1.73068 1.80723 1.97032 2.10926 5.00070 5.02113 5.04106 5.86842 5.87195 5.90040 7.25133 8.52135 22.20227 22.23350 22.39616 22.45407 22.50724 22.55597 22.64517 22.70756 41.35179 41.37424 41.48825 52.85327 52.88931 52.94756 53.00024 191.48156 217.37260</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S F F F F O O O C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.190662 0.899009 -0.144950 -0.164736 -0.163553 -0.157012 -0.257715 -0.453121 -0.450063 -0.125009 0.414126 -0.194516 -0.180272 -0.278683 -0.347585 0.320768 0.059721 0.293252 0.296851 0.303924 0.282584 0.237641</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl S F F F F O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.190662 0.899009 -0.144950 -0.164736 -0.163553 -0.157012 -0.257715 -0.453121 -0.450063 -0.125009 0.414126 0.098736 0.116579 0.025241 -0.065001 0.320768 0.297362</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">-1.69367779e+00 5.40331877e-01 -9.70278871e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97421883e+02 1.94420523e+00 1.21051887e+02 8.34491189e+00 -3.98412133e+00 1.07589189e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-17.8292 -2.0502 -0.0019 0.0007 0.0010 5.2987 13.5524 28.0481 46.0782</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">10.7971 27.8958 46.0435 59.0955 65.3211 73.0645 123.2796 135.6402 166.4732 178.4117 220.6309 232.8839 242.3263 281.7353 293.6876 312.5164 353.9058 365.1253 403.7385 408.6342 436.0102 465.4975 480.3537 515.7532 534.4521 606.8806 619.4138 698.0543 707.7224 751.2255 808.5415 825.3021 826.7876 848.7926 952.2473 963.9821 964.3694 979.1379 985.1604 1007.0444 1017.2075 1046.7551 1075.5019 1120.4514 1165.1538 1192.6885 1220.7664 1294.1566 1299.6569 1336.6871 1394.9109 1409.8408 1466.2112 1584.5431 1604.4303 3091.8269 3167.4243 3167.7815 3187.4296 3198.9928</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">16.5225 11.5906 5.8441 9.6193 13.1842 13.7734 11.7752 10.9942 13.2459 16.4742 13.4050 16.2643 14.4657 13.1712 9.4628 9.7426 10.5631 7.3360 13.2486 2.9548 12.6506 12.5157 10.8160 3.8545 8.2523 7.2838 9.4708 5.7016 4.8917 7.2382 6.9968 1.2794 14.2105 1.5048 5.5834 5.5586 1.8004 1.3881 6.0625 8.7355 6.6607 2.4796 9.3141 1.3182 2.6088 1.3340 3.5433 1.1441 1.2667 1.7071 11.3007 3.0099 2.1810 6.0683 7.9414 1.0881 1.0915 1.0901 1.0973 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0011 0.0053 0.0073 0.0198 0.0331 0.0433 0.1054 0.1192 0.2163 0.3090 0.3845 0.5197 0.5005 0.6160 0.4809 0.5606 0.7795 0.5762 1.2724 0.2907 1.4169 1.5979 1.4704 0.6041 1.3888 1.5806 2.1409 1.6369 1.4436 2.4067 2.6950 0.5134 5.7233 0.6388 2.9830 3.0434 0.9865 0.7841 3.4667 5.2196 4.0606 1.6008 6.3476 0.9750 2.0867 1.1180 3.1111 1.1290 1.2606 1.7971 12.9553 3.5248 2.7625 8.9769 12.0445 6.1287 6.4521 6.4449 6.5686 6.6079</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.7226 0.7424 0.8352 1.0841 0.2519 2.4628 2.7462 2.7968 1.9635 1.3708 10.8141 1.4188 1.7732 3.5204 25.9077 6.0065 7.3511 5.8168 23.5475 0.2750 73.8387 60.7703 27.7370 34.3025 10.3409 1.3748 13.7903 48.3939 27.9612 19.9505 35.0078 4.9912 71.7441 73.4601 108.5820 60.9608 18.5073 0.6509 3.5953 177.9546 10.7298 12.6368 695.0610 26.5512 180.8557 7.7998 321.2212 2.7913 7.5325 10.5008 11.9927 13.8866 89.8899 69.3489 8.4476 12.5539 3.7032 2.7665 3.2466 2.6583</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 16 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
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               </property>
               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.36" size="3">-0.000086526 0.000012238 -0.000010165</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000073064 -0.000263076 0.000008978</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001898 -0.000001146 -0.000021758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000014678 -0.000015767 0.000015490</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.154128"
                        y3="0.13206"
                        z3="0.100501"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.644958"
                        y3="0.905751"
                        z3="-1.187999"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.771855"
                        y3="1.336462"
                        z3="1.044647"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-4.274852"
                        y3="-1.440108"
                        z3="-0.804703"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-5.201036"
                        y3="0.53303"
                        z3="-0.085041"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.82833"
                        y3="-0.686137"
                        z3="0.32261"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.848471"
                        y3="-1.185249"
                        z3="0.731217"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.52924"
                        y3="1.62328"
                        z3="0.600153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.292458"
                        y3="-0.082729"
                        z3="0.13729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.432643"
                        y3="-0.392189"
                        z3="0.235663"/>
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                        id="a12"
                        x3="1.494916"
                        y3="1.068647"
                        z3="0.049581"/>
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                        id="a13"
                        x3="1.785729"
                        y3="-1.387147"
                        z3="0.263334"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.094457"
                        y3="0.912505"
                        z3="0.107829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.387157"
                        y3="-1.537299"
                        z3="0.318597"/>
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                        id="a16"
                        x3="-2.809617"
                        y3="0.270484"
                        z3="0.075022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.190287"
                        y3="-0.422551"
                        z3="0.179865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.94504"
                        y3="2.061572"
                        z3="-0.042526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.454292"
                        y3="-2.250295"
                        z3="0.329716"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.552327"
                        y3="1.789975"
                        z3="0.052839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07347"
                        y3="-2.523582"
                        z3="0.416809"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.356041"
                        y3="-0.863659"
                        z3="1.177117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.5954127999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5F4O3S.Cl/c9-7(10)8(11,12)15-5-1-3-6(4-2-5)16(13)14;/h1-4,7H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,11,10,17,16,5,6,3,4,8,9,7,2;1/E:(1,2)(3,4)(9,10)(11,12)(13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,16.3;/rA:22Cl0S3FFFFOO1O1C3C3C3C3C3C3CCHHHHH/rB:;;;;;;s2;s2;s2;s7;s10;s10;s11s12;s11s13;s3s4s7;s5s6s16;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
