<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269427</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="-1.21053"
                        y3="2.85829"
                        z3="0.36991"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.21051"
                        y3="-2.85877"
                        z3="0.36913"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.86637"
                        y3="-0.48517"
                        z3="-0.4754"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.86629"
                        y3="0.48514"
                        z3="-0.47516"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.71685"
                        y3="0.4387"
                        z3="0.42888"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.7168"
                        y3="-0.43919"
                        z3="0.42869"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.67304"
                        y3="-0.1579"
                        z3="-1.85189"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.72683"
                        y3="-1.83689"
                        z3="-0.0158"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.6731"
                        y3="0.15833"
                        z3="-1.85178"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.7265"
                        y3="1.83667"
                        z3="-0.01508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37977"
                        y3="0.16891"
                        z3="0.35919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.37973"
                        y3="-0.1694"
                        z3="0.35911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52526"
                        y3="1.29186"
                        z3="0.36054"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.52524"
                        y3="-1.29236"
                        z3="0.36018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.85848"
                        y3="-1.13284"
                        z3="0.3695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.85845"
                        y3="1.13234"
                        z3="0.36978"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.25817"
                        y3="0.29108"
                        z3="0.19236"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.25812"
                        y3="-0.29117"
                        z3="0.19247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.52179"
                        y3="-2.0090"
                        z3="0.39003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.52178"
                        y3="2.00848"
                        z3="0.39052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.90468"
                        y3="0.76728"
                        z3="-0.56399"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.90876"
                        y3="-0.3864"
                        z3="0.77022"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.99786"
                        y3="1.10687"
                        z3="0.89608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.99786"
                        y3="-1.10624"
                        z3="0.89703"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.90396"
                        y3="-0.76832"
                        z3="-0.56386"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.90936"
                        y3="0.38651"
                        z3="0.76935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C8H8Cl2O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.11799999999994</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/C8H8Cl2O6S2/c1-17(11,12)15-7-3-6(10)8(4-5(7)9)16-18(2,13)14/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,1,2,7,8,9,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26ClClSSOOO1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/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-14756.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=000269427.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269427</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 3 4 4 4 4 5 6 11 11 12 12 13 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 14 5 7 8 17 6 9 10 18 11 12 13 15 14 16 16 15 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7098 1.7098 1.7299 1.428 1.4345 1.7279 1.7299 1.428 1.4345 1.7279 1.3658 1.3658 1.4111 1.4023 1.4111 1.4023 1.3929 1.3929 1.0991 1.0991 1.1031 1.1028 1.1084 1.1084 1.1031 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 5 5 7 7 8 6 6 6 9 9 10 3 4 5 5 13 6 6 14 1 1 11 2 2 12 11 11 14 12 12 13 3 3 3 21 21 22 4 4 4 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 8 17 8 17 17 9 10 18 10 18 18 11 12 13 15 15 14 16 16 11 16 16 12 15 15 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">106.9481 105.7304 95.3538 120.7713 112.2479 112.2011 106.9477 105.7291 95.3534 120.7715 112.2486 112.2017 121.2216 121.2205 115.8221 123.1559 120.9057 115.8223 123.1549 120.9065 119.1026 120.201 120.6923 119.1027 120.201 120.6921 118.3951 121.0506 120.5535 118.3951 121.0498 120.5543 113.6436 113.6852 112.7589 106.1841 104.7882 104.9527 112.7595 113.6429 113.6854 104.7877 104.9532 106.1842</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 8 17 5 5 5 7 7 7 8 8 8 9 10 18 6 6 6 9 9 9 10 10 10 3 3 4 4 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 11 11 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 5 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 18 18 18 11 11 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">11 11 11 21 22 23 21 22 23 21 22 23 12 12 12 24 25 26 24 25 26 24 25 26 13 15 14 16 1 16 1 16 14 19 14 19 2 15 2 15 13 20 13 20 12 20 12 20 11 19 11 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-69.4193 60.4832 175.3605 121.7471 -116.6319 2.6805 10.9741 132.595 -108.0925 -128.8415 -7.2205 112.0919 -69.4289 60.4729 175.3505 2.5945 121.6603 -116.7192 -108.1782 10.8876 132.5081 112.0044 -128.9298 -7.3092 141.4607 -42.4344 141.4716 -42.4227 -2.9477 176.3143 -179.1473 0.1147 -176.8933 2.7746 -0.98 178.6879 -2.9463 176.3145 -179.1466 0.1141 -176.8936 2.7753 -0.9795 178.6894 -179.8833 0.4461 0.8628 -178.8078 -179.884 0.4464 0.8633 -178.8062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 9870 NPrTT= 47984 LenC2= 7951 LenP2D= 24153.</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= 228 RedAO= T EigKep= 2.93D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 36 out of a maximum of 132</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="72">0.00097 0.00192 0.00880 0.01116 0.01320 0.01892 0.02006 0.02063 0.02074 0.02097 0.02109 0.02133 0.02140 0.02146 0.02296 0.02580 0.03317 0.06764 0.07013 0.07110 0.07114 0.08503 0.08669 0.10355 0.11880 0.12264 0.14436 0.15856 0.15996 0.16000 0.16000 0.16001 0.16045 0.16218 0.17610 0.18269 0.18695 0.21102 0.23052 0.23949 0.24071 0.24858 0.24980 0.24993 0.25001 0.25004 0.26014 0.27017 0.32238 0.32537 0.32711 0.32773 0.32923 0.33342 0.33374 0.33419 0.33478 0.33779 0.34007 0.34738 0.40941 0.42005 0.43388 0.44665 0.45637 0.45749 0.48617 0.51308 0.51792 0.96250 1.03199 1.06467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37383448D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00144583 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">3.40689 3.40686 3.99160 3.06972 3.07414 3.59512 3.99104 3.06973 3.07418 3.59486 2.55357 2.55364 2.72284 2.71202 2.72284 2.71200 2.63362 2.63360 2.06620 2.06620 2.07652 2.07316 2.07393 2.07394 2.07653 2.07316 2.00905 1.87262 1.57187 2.09605 1.91707 1.92650 2.00932 1.87225 1.57207 2.09610 1.91689 1.92659 2.06258 2.06236 2.11749 2.09837 2.06664 2.11734 2.09848 2.06668 2.07515 2.09281 2.11496 2.07518 2.09283 2.11492 2.10085 2.06049 2.12184 2.10080 2.06055 2.12182 1.85472 1.84238 1.84033 1.97649 1.97380 1.96188 1.84039 1.85474 1.84255 1.97369 1.96183 1.97645 -1.27591 1.10722 3.05173 -3.09308 -0.98940 1.09056 1.15084 -3.02867 -0.94871 -1.19918 0.90450 2.98446 -1.27924 1.10383 3.04845 1.08943 -3.09430 -0.99058 -0.95017 1.14928 -3.03018 2.98302 -1.20071 0.90301 1.84653 -1.33555 1.84827 -1.33378 -0.06352 3.05338 3.11784 -0.04844 -3.07917 0.06539 0.02310 -3.11552 -0.06354 3.05341 3.11779 -0.04844 -3.07919 0.06542 0.02311 -3.11547 -3.14151 -0.00304 0.02502 -3.11970 -3.14146 -0.00294 0.02502 -3.11964</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00003 -0.00002 0.00001 -0.00010 0.00014 -0.00007 0.00003 -0.00010 0.00013 -0.00004 0.00006 0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00006 0.00006 -0.00043 -0.00006 0.00002 -0.00017 -0.00041 -0.00006 0.00002 -0.00014 0.00009 0.00008 -0.00004 -0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00003 0.00010 -0.00003 0.00006 0.00005 -0.00017 0.00003 0.00009 -0.00003 0.00006 0.00006 -0.00004 -0.00003 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00009 0.00001 0.00005 -0.00003 -0.00006 -0.00004 0.00003 0.00009 0.00000 -0.00004 -0.00003 -0.00003 0.00034 0.00016 0.00025 -0.00043 -0.00042 -0.00043 -0.00029 -0.00029 -0.00030 -0.00036 -0.00035 -0.00036 0.00049 0.00031 0.00041 -0.00038 -0.00037 -0.00036 -0.00024 -0.00023 -0.00022 -0.00031 -0.00030 -0.00029 -0.00038 -0.00065 -0.00042 -0.00068 -0.00001 -0.00006 0.00025 0.00020 0.00016 0.00007 -0.00010 -0.00018 -0.00001 -0.00005 0.00025 0.00020 0.00015 0.00007 -0.00010 -0.00019 -0.00015 -0.00006 -0.00010 -0.00001 -0.00015 -0.00006 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00008 -0.00007 -0.00003 -0.00013 0.00011 -0.00027 0.00006 -0.00013 0.00011 -0.00019 0.00011 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00027 0.00010 0.00020 0.00006 -0.00005 -0.00001 -0.00028 0.00014 0.00016 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00009 0.00006 0.00007 -0.00010 0.00005 0.00009 0.00005 -0.00013 0.00008 0.00005 -0.00013 0.00008 -0.00012 0.00004 0.00008 -0.00013 0.00004 0.00007 0.00015 0.00012 -0.00018 0.00001 -0.00012 0.00009 0.00006 0.00011 0.00004 -0.00011 -0.00016 0.00028 0.00021 0.00028 0.00006 -0.00003 -0.00004 0.00028 0.00018 0.00017 0.00025 0.00015 0.00014 0.00081 0.00074 0.00080 0.00006 0.00018 0.00008 0.00030 0.00042 0.00032 0.00027 0.00039 0.00029 -0.00024 0.00032 -0.00047 0.00010 0.00055 0.00069 0.00000 0.00014 -0.00046 -0.00044 0.00008 0.00010 0.00055 0.00069 0.00000 0.00014 -0.00046 -0.00046 0.00008 0.00009 -0.00008 -0.00009 -0.00022 -0.00023 -0.00008 -0.00010 -0.00022 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00002 -0.00001 -0.00045 -0.00019 0.00014 -0.00044 -0.00035 -0.00019 0.00013 -0.00033 0.00019 0.00018 -0.00006 -0.00005 -0.00007 -0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00004 -0.00044 0.00013 0.00030 0.00003 0.00001 0.00005 -0.00045 0.00017 0.00025 0.00001 0.00005 0.00004 -0.00005 0.00000 0.00009 -0.00013 0.00005 0.00011 -0.00015 0.00004 0.00009 0.00004 -0.00013 0.00009 0.00004 -0.00012 0.00009 -0.00011 0.00003 0.00009 -0.00013 0.00003 0.00016 0.00016 0.00016 -0.00021 -0.00004 -0.00015 0.00013 0.00015 0.00011 -0.00001 -0.00014 -0.00019 0.00062 0.00037 0.00053 -0.00037 -0.00046 -0.00048 -0.00001 -0.00010 -0.00012 -0.00011 -0.00019 -0.00022 0.00130 0.00106 0.00121 -0.00032 -0.00019 -0.00028 0.00006 0.00019 0.00010 -0.00004 0.00009 0.00000 -0.00063 -0.00033 -0.00088 -0.00058 0.00054 0.00063 0.00025 0.00035 -0.00030 -0.00037 -0.00002 -0.00008 0.00054 0.00064 0.00025 0.00034 -0.00031 -0.00039 -0.00001 -0.00009 -0.00023 -0.00015 -0.00033 -0.00024 -0.00023 -0.00016 -0.00032 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">3.40687 3.40685 3.99115 3.06954 3.07428 3.59469 3.99069 3.06954 3.07431 3.59452 2.55376 2.55382 2.72277 2.71197 2.72277 2.71195 2.63367 2.63364 2.06620 2.06619 2.07652 2.07320 2.07395 2.07395 2.07652 2.07320 2.00860 1.87275 1.57218 2.09609 1.91708 1.92655 2.00886 1.87241 1.57232 2.09611 1.91694 1.92664 2.06253 2.06236 2.11758 2.09824 2.06669 2.11745 2.09833 2.06673 2.07525 2.09284 2.11483 2.07527 2.09286 2.11480 2.10093 2.06038 2.12187 2.10089 2.06043 2.12186 1.85488 1.84254 1.84050 1.97628 1.97376 1.96173 1.84052 1.85489 1.84266 1.97368 1.96170 1.97626 -1.27530 1.10759 3.05226 -3.09345 -0.98986 1.09008 1.15083 -3.02877 -0.94884 -1.19928 0.90431 2.98424 -1.27794 1.10489 3.04966 1.08911 -3.09449 -0.99086 -0.95012 1.14947 -3.03008 2.98298 -1.20062 0.90301 1.84591 -1.33588 1.84739 -1.33436 -0.06299 3.05401 3.11809 -0.04809 -3.07947 0.06502 0.02309 -3.11560 -0.06300 3.05404 3.11804 -0.04810 -3.07949 0.06503 0.02309 -3.11556 3.14145 -0.00318 0.02469 -3.11994 3.14150 -0.00310 0.02470 -3.11990</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">0.000140 0.000028 0.005556 0.001446</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.484061e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 3 4 4 4 4 5 6 11 11 12 12 13 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 14 5 7 8 17 6 9 10 18 11 12 13 15 14 16 16 15 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8028 1.8028 2.1123 1.6244 1.6268 1.9025 2.112 1.6244 1.6268 1.9023 1.3513 1.3513 1.4409 1.4351 1.4409 1.4351 1.3937 1.3936 1.0934 1.0934 1.0988 1.0971 1.0975 1.0975 1.0989 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 5 5 7 7 8 6 6 6 9 9 10 3 4 5 5 13 6 6 14 1 1 11 2 2 12 11 11 14 12 12 13 3 3 3 21 21 22 4 4 4 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 3 3 4 4 4 4 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 8 17 8 17 17 9 10 18 10 18 18 11 12 13 15 15 14 16 16 11 16 16 12 15 15 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.1099 107.2933 90.0618 120.0951 109.8402 110.3805 115.1254 107.2718 90.0727 120.0976 109.8298 110.3855 118.1771 118.1646 121.3232 120.2277 118.4097 121.3147 120.2338 118.4122 118.8976 119.9091 121.1782 118.8989 119.9101 121.176 120.3696 118.0576 121.5726 120.3671 118.0611 121.5716 106.2676 105.5606 105.4433 113.2445 113.0904 112.4077 105.4463 106.2686 105.5701 113.0841 112.4048 113.2422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 8 17 5 5 5 7 7 7 8 8 8 9 10 18 6 6 6 9 9 9 10 10 10 3 3 4 4 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 11 11 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 17 17 17 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 18 18 18 11 11 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">11 11 11 21 22 23 21 22 23 21 22 23 12 12 12 24 25 26 24 25 26 24 25 26 13 15 14 16 1 16 1 16 14 19 14 19 2 15 2 15 13 20 13 20 12 20 12 20 11 19 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-73.1043 63.439 174.8512 -177.2204 -56.6887 62.4843 65.9382 -173.5301 -54.3571 -68.7077 51.824 170.997 -73.2952 63.2448 174.6635 62.4197 -177.2902 -56.7559 -54.441 65.8491 -173.6167 170.9143 -68.7956 51.7386 105.7984 -76.5213 105.8982 -76.42 -3.6396 174.9459 178.6391 -2.7753 -176.4233 3.7467 1.3238 -178.5062 -3.6407 174.9474 178.6364 -2.7755 -176.4244 3.7485 1.324 -178.5032 180.005 -0.174 1.4336 -178.7454 180.0076 -0.1684 1.4337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.21053"
                                 y3="2.858287"
                                 z3="0.369914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.210512"
                                 y3="-2.858774"
                                 z3="0.369125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.866374"
                                 y3="-0.485171"
                                 z3="-0.4754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.866287"
                                 y3="0.485142"
                                 z3="-0.475158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.716847"
                                 y3="0.438704"
                                 z3="0.42888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.716801"
                                 y3="-0.439194"
                                 z3="0.428689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.673037"
                                 y3="-0.157895"
                                 z3="-1.85189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.726826"
                                 y3="-1.836887"
                                 z3="-0.015799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.673103"
                                 y3="0.158329"
                                 z3="-1.851779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.726498"
                                 y3="1.836671"
                                 z3="-0.015078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.379766"
                                 y3="0.168912"
                                 z3="0.359186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.379727"
                                 y3="-0.169402"
                                 z3="0.359109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.525261"
                                 y3="1.291863"
                                 z3="0.360543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.525235"
                                 y3="-1.292355"
                                 z3="0.360176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.858479"
                                 y3="-1.132838"
                                 z3="0.369496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.858452"
                                 y3="1.132336"
                                 z3="0.369783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.258169"
                                 y3="0.29108"
                                 z3="0.192363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.258115"
                                 y3="-0.291173"
                                 z3="0.192465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.521791"
                                 y3="-2.009004"
                                 z3="0.390027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.521781"
                                 y3="2.008483"
                                 z3="0.390515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.904682"
                                 y3="0.767277"
                                 z3="-0.563989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.908758"
                                 y3="-0.386402"
                                 z3="0.770224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.997862"
                                 y3="1.106867"
                                 z3="0.896079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.997855"
                                 y3="-1.106238"
                                 z3="0.897033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.903957"
                                 y3="-0.768324"
                                 z3="-0.563864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.90936"
                                 y3="0.386507"
                                 z3="0.769348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.11799999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl2O6S2/c1-17(11,12)15-7-3-6(10)8(4-5(7)9)16-18(2,13)14/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,1,2,7,8,9,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26ClClSSOOO1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.208561 0.000000 4.352789 5.667626 0.000000 5.667454 4.352899 7.793302 0.000000 2.850763 5.128458 1.729936 6.645080 0.000000 5.128427 2.850758 6.645125 1.729929 5.504111 0.000000 4.483047 6.006389 1.428010 7.690923 2.544040 6.790449 0.000000 5.340897 5.056652 1.434518 7.953502 2.529053 6.608437 2.488602 0.000000 6.006294 4.483267 7.691048 1.428010 6.790543 2.544029 7.352943 7.881032 0.000000 5.056299 5.340880 7.953273 1.434519 6.608185 2.529027 7.880691 8.309457 2.488605 0.000000 2.694716 3.984535 2.703253 5.321391 1.365808 4.142039 3.202304 3.110070 5.515430 5.384740 0.000000 3.984526 2.694709 5.321437 2.703222 4.142050 1.365795 5.515349 5.384974 3.202344 3.109932 2.780154 0.000000 1.709785 4.498974 3.875524 4.542564 2.352785 3.675890 4.111588 4.492297 4.879091 4.302948 1.411099 2.400891 0.000000 4.498978 1.709782 4.542682 3.875552 3.675919 2.352773 4.879111 4.303242 4.111727 4.492183 2.400902 1.411092 2.789574 0.000000 4.006622 2.694361 3.190729 5.065048 2.434502 3.642427 3.715751 2.978515 5.209262 5.476120 1.402284 2.436777 2.447507 1.392910 0.000000 2.694363 4.006608 5.065041 3.190589 3.642442 2.434469 5.209119 5.476288 3.715681 2.978237 2.436784 1.402271 1.392909 2.447499 2.842334 0.000000 4.796400 7.196990 1.727879 9.150898 2.556570 8.011822 2.625489 2.629940 9.163174 9.118998 3.883911 6.655938 4.840482 5.998599 4.627763 6.176750 0.000000 7.196802 4.796548 9.150955 1.727880 8.011781 2.556558 9.163112 9.119308 2.625500 2.629951 6.655895 3.883876 5.998474 4.840521 6.176768 4.627619 10.532390 0.000000 4.877275 2.861473 2.927132 6.000058 2.724141 4.520117 3.616719 2.248666 6.058874 6.519039 2.182760 3.435680 3.448139 2.169053 1.099123 3.941317 4.392036 6.996935 0.000000 2.861488 4.877247 6.000028 2.926887 4.520138 2.724088 6.058689 6.519190 3.616509 2.248289 3.435692 2.182739 2.169061 3.448124 3.941317 1.099122 6.996889 4.391792 5.040192 0.000000 5.222984 8.040207 2.393987 9.775445 3.355002 8.761903 2.737676 3.438785 9.683139 9.705902 4.656732 7.402168 5.483441 6.814690 5.472293 6.837045 1.103092 11.238353 5.275189 7.589731 0.000000 5.723775 7.547020 2.394299 9.892526 3.314455 8.632479 3.453425 2.735428 9.949055 9.919522 4.581386 7.303295 5.653888 6.510388 5.120846 6.947089 1.102802 11.182215 4.692853 7.816173 1.763836 0.000000 4.205735 7.385655 2.386589 8.991105 2.422343 7.881928 3.302441 3.333578 9.145276 8.802118 3.776060 6.526166 4.508346 6.045499 4.735827 5.879970 1.108370 10.374712 4.695510 6.601080 1.751982 1.753688 0.000000 7.385077 4.206428 8.991321 2.386597 7.881792 2.422293 9.145507 8.802680 3.303039 3.333018 6.526051 3.775960 6.045124 4.508568 5.880106 4.735384 10.374733 1.108369 6.601350 4.694799 11.158403 10.931077 10.237783 0.000000 8.039911 5.221961 9.774833 2.393981 8.761319 3.354318 9.682482 9.705369 2.737539 3.439258 7.401557 4.656097 6.814231 5.482619 6.836269 5.471867 11.237761 1.103095 7.588869 5.274937 11.908066 11.893943 11.157842 1.751978 0.000000 7.547323 5.724614 9.893139 2.394300 8.633081 3.315157 9.949351 9.920485 3.453001 2.735541 7.303899 4.582020 6.510848 5.654627 6.947801 5.121287 11.182832 1.102798 7.816928 4.693098 11.895140 11.843365 10.931719 1.753691 1.763836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5379191 0.1553629 0.1300300</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">0.74381 1.22404 0.97442 1.00968 1.09102 0.91755 1.80094 1.78571 1.80226 0.22687 0.22812 0.22747 0.90745 0.71368 0.91610 0.87113 0.56426 0.95263 0.74381 1.22404 0.97442 1.00968 1.09102 0.91755 1.80094 1.78571 1.80226 0.22687 0.22812 0.22747 0.90745 0.71368 0.91610 0.87113 0.56426 0.95263 0.74094 1.22754 0.97472 1.00697 1.18299 0.30543 1.79932 1.79987 1.80009 0.20851 0.20807 0.20793 0.74337 0.74466 0.74686 0.48621 0.30427 0.27478 0.74094 1.22754 0.97472 1.00697 1.18299 0.30543 1.79932 1.79987 1.80009 0.20851 0.20807 0.20793 0.74337 0.74464 0.74688 0.48620 0.30437 0.27469 1.13235 0.85928 0.93847 0.94140 1.00381 1.23165 1.20936 0.25396 0.45117 0.46622 1.13235 0.85928 0.93847 0.94140 1.00382 1.23156 1.20946 0.25397 0.45111 0.46626 1.13255 0.85898 0.96455 1.01066 1.21119 1.22236 0.97661 0.44956 0.42679 0.25107 1.13252 0.85903 0.95935 1.01725 1.21870 0.98921 1.20940 0.46664 0.25948 0.43019 1.13255 0.85898 0.96455 1.01065 1.21120 1.22239 0.97657 0.44957 0.42680 0.25104 1.13252 0.85903 0.95935 1.01725 1.21870 0.98927 1.20934 0.46663 0.25952 0.43015 1.17432 0.81398 0.76974 0.23404 0.76060 0.95320 0.86335 -0.06626 -0.20119 0.18481 1.17432 0.81398 0.76975 0.23401 0.76060 0.95321 0.86335 -0.06626 -0.20119 0.18479 1.17430 0.81390 0.74228 0.69151 0.94058 0.81902 0.85965 0.15648 -0.04652 0.25916 1.17430 0.81390 0.74228 0.69150 0.94058 0.81902 0.85966 0.15647 -0.04652 0.25916 1.17428 0.81404 0.74730 0.53330 0.92230 0.93529 0.79473 -0.00591 0.12100 0.22184 1.17428 0.81404 0.74729 0.53330 0.92231 0.93530 0.79473 -0.00594 0.12099 0.22183 1.17402 0.81432 0.73081 0.78668 0.88405 0.96267 0.97039 0.12515 0.19112 0.19626 1.17402 0.81432 0.73081 0.78668 0.88404 0.96265 0.97042 0.12515 0.19108 0.19630 0.49881 0.17820 0.49881 0.17817 0.49425 0.20828 0.49438 0.20973 0.49038 0.18198 0.49038 0.18197 0.49425 0.20828 0.49438 0.20972</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0006 -0.0001 3.6534</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6534</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.6685 -143.3596 -144.0615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9176 0.0002 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">47.3614 -23.3297 -24.0317 -13.9176 0.0002 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0229 0.0582 35.9948 0.0096 0.0242 61.1444 0.0038 0.0106 2.0270 -0.0966</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4977.2356 -1897.9232 -530.8754 -370.4164 -0.0001 -130.1948 -0.0973 -0.0497 -0.0910 -1680.7710 -1448.8895 -391.7940 -0.0398 -0.0454 -13.6761</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.262464"
                                 y3="2.956423"
                                 z3="0.698855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.262516"
                                 y3="-2.958639"
                                 z3="0.703806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.921255"
                                 y3="-0.04632"
                                 z3="-0.892839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.920968"
                                 y3="0.04424"
                                 z3="-0.892388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.763598"
                                 y3="0.310269"
                                 z3="0.837574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.763672"
                                 y3="-0.312421"
                                 z3="0.837892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.817489"
                                 y3="1.099322"
                                 z3="-2.039793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.733127"
                                 y3="-1.613608"
                                 z3="-1.286012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.82118"
                                 y3="-1.103499"
                                 z3="-2.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.728238"
                                 y3="1.61037"
                                 z3="-1.288018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.423297"
                                 y3="0.162065"
                                 z3="0.750326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.423342"
                                 y3="-0.164188"
                                 z3="0.750507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.543959"
                                 y3="1.303066"
                                 z3="0.719245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.544021"
                                 y3="-1.305261"
                                 z3="0.721461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.840803"
                                 y3="-1.149471"
                                 z3="0.73636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.840883"
                                 y3="1.147327"
                                 z3="0.734315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.51342"
                                 y3="0.1962"
                                 z3="0.119849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.513414"
                                 y3="-0.192087"
                                 z3="0.121056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.513873"
                                 y3="-2.01114"
                                 z3="0.734948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.51392"
                                 y3="2.009013"
                                 z3="0.731314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.348273"
                                 y3="0.00743"
                                 z3="-0.569249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.455005"
                                 y3="-0.531425"
                                 z3="0.938817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.476918"
                                 y3="1.232964"
                                 z3="0.477961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.479165"
                                 y3="-1.227956"
                                 z3="0.481984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.347955"
                                 y3="-0.003462"
                                 z3="-0.568463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.453509"
                                 y3="0.53759"
                                 z3="0.93809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.11799999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2O2.2CH3O2S/c7-3-1-5(9)4(8)2-6(3)10;2*1-4(2)3/h1-2H;2*1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.431447 0.000000 4.314988 6.156489 0.000000 6.154741 4.316536 7.842746 0.000000 3.045452 5.187798 2.112263 6.909918 0.000000 5.187913 3.045311 6.910462 2.111968 5.562235 0.000000 4.180570 7.056971 1.624428 7.893888 3.164258 7.320230 0.000000 5.561390 5.543008 1.626766 7.841466 3.025047 6.957906 2.816965 0.000000 7.057945 4.183732 7.897683 1.624430 7.322887 3.164266 7.949950 7.608723 0.000000 5.537746 5.560845 7.836807 1.626785 6.953585 3.024402 7.600286 8.128101 2.817020 0.000000 2.799455 4.117590 2.997200 5.592277 1.351290 4.214679 3.794123 3.554575 6.072786 5.726321 0.000000 4.117577 2.799464 5.592780 2.996779 4.214636 1.351330 6.070300 5.730393 3.795454 3.552068 2.865274 0.000000 1.802847 4.628792 3.978164 4.910965 2.434430 3.682973 4.286001 4.764330 5.696155 4.730244 1.440862 2.454401 0.000000 4.628807 1.802832 4.912187 3.978622 3.682902 2.434366 5.694674 4.734873 4.288694 4.762158 2.454429 1.440866 2.826141 0.000000 4.127659 2.774545 3.655190 5.172257 2.416242 3.701784 4.650243 3.559628 5.425040 5.708851 1.435139 2.469278 2.470495 1.393640 0.000000 2.774555 4.127670 5.172077 3.653750 3.701839 2.416342 5.422030 5.711922 4.651010 3.555427 2.469313 1.435128 1.393653 2.470522 2.846639 0.000000 5.101441 7.497154 1.902457 9.489752 2.844233 8.323734 2.890651 2.901946 9.668431 9.454640 4.138571 6.974689 5.126400 6.269683 4.901456 6.454408 0.000000 7.493964 5.105247 9.490111 1.902316 8.323142 2.844190 9.664511 9.460396 2.890350 2.901929 6.974193 4.138318 6.267781 5.127818 6.455329 4.899251 11.033669 0.000000 4.974052 2.933779 3.507947 6.034096 2.638425 4.603655 4.762437 3.027772 6.080595 6.684868 2.175147 3.469684 3.453251 2.175632 1.093388 3.939643 4.609455 7.284819 0.000000 2.933760 4.974086 6.033522 3.505799 4.603714 2.638616 6.077047 6.687638 4.762150 3.023214 3.469701 2.175173 2.175631 3.453291 3.939641 1.093385 7.283110 4.605780 5.032810 0.000000 6.014158 8.266943 2.449085 10.274390 3.862740 9.225503 3.124035 3.159193 10.334796 10.228496 5.101037 7.884746 6.085143 7.133920 5.777133 7.394769 1.098849 11.883432 5.398794 8.216561 0.000000 5.458944 7.146446 2.437761 9.570453 2.821767 8.222214 3.770001 3.014274 9.758788 9.689068 4.095257 6.890717 5.247089 6.052634 4.659810 6.519067 1.097069 11.004095 4.214693 7.420431 1.833727 0.000000 4.558588 7.939806 2.436340 9.571374 2.888389 8.391966 3.018385 3.775630 9.911697 9.380620 4.201530 7.045559 4.939355 6.538623 5.218844 6.323580 1.097477 11.088082 5.127961 7.038342 1.832442 1.823716 0.000000 7.937609 4.563398 9.573625 2.436260 8.392600 2.887694 9.909761 9.388337 3.018726 3.775546 7.046145 4.201596 6.537613 4.941556 6.325573 5.217212 11.090370 1.097482 7.041304 5.124774 11.938156 10.965853 11.229066 0.000000 8.263503 6.017759 10.274421 2.448973 9.224737 3.862690 10.330402 10.234045 3.122985 3.159925 7.884095 5.100718 7.131877 6.086397 7.395549 5.774892 11.883007 1.098851 8.218150 5.395125 12.696233 11.910520 11.935299 1.832381 0.000000 7.142289 5.462868 9.569715 2.437771 8.220866 2.822726 9.753704 9.693739 3.769934 3.013797 6.889611 4.095110 6.050080 5.248438 6.519604 4.657212 11.002709 1.097069 7.421705 4.210488 11.909459 10.960770 10.962186 1.823689 1.833704 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4462015 0.1396626 0.1238048</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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 9870 NPrTT= 47984 LenC2= 7797 LenP2D= 23244.</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= 228 RedAO= T EigKep= 3.75D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 212 213 213 213 213 MxSgAt= 26 MxSgA2= 26.</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">-2474.59783263913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2474.60073465551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002902016372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.13557833883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.534843683323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2473.98343581417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.152142524657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.37086931642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.387433502253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.45232648346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081457167033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.47958790782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027261424366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48399064005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004402732229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48410212714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111487088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48410790700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005779855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386269692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000245210071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386306338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386320003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386342009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386343638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386343780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386343787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386343790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.48386343787</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">-2475.48386344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.471190419268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.839474154499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.901789652087e+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=346956341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177290 IEndB=      177290 NGot=   402653184 MDV=    61701224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701224 LenY=    61648799</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=  26106 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">2.44061373e-04 -3.56600801e-05 1.43734431e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017557094 0.044929737 0.000142145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017558490 -0.044931648 0.000129842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029681510 0.086419015 0.084151079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029690867 -0.086448370 0.084119232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001680579 0.034266374 0.033918018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670405 -0.034288121 0.033903562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023790725 0.045248794 -0.202171215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012216528 -0.191441305 0.061135247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023766531 -0.045175681 -0.202188727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012242400 0.191416287 0.061204311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018172097 0.000163019 -0.000511292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018175064 -0.000166899 -0.000512963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011461204 -0.031603743 -0.002041510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011467013 0.031601358 -0.002031121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004131865 -0.007390837 0.001858268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004122215 0.007400097 0.001860025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068756557 0.044034134 0.037914443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068760587 -0.044036873 0.037902995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531210 0.004032138 0.000290113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002534906 -0.004030891 0.000290994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007537866 -0.004837356 -0.006564427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007408675 -0.007046449 -0.003382654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008077761 -0.005493720 -0.004736946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008079160 0.005496450 -0.004733816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007541473 0.004833643 -0.006559972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404824 0.007050845 -0.003385631</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.202188727</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.054096784</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67683833484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694497520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106640367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67684391879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101056413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694347799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099559205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694998850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006510510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695032507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695058478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695059421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695059425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695059428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695059436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67695059429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-2475.67695059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.467684418556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.588488735960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.779693666121e+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=346956341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177290 IEndB=      177290 NGot=   402653184 MDV=    61701224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701224 LenY=    61648799</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-100.725497 -100.725493 -88.306772 -88.306732 -18.816966 -18.816922 -18.806843 -18.806829 -18.805828 -18.805810 -10.010108 -10.010080 -9.999077 -9.999049 -9.976101 -9.976081 -9.952369 -9.952342 -9.204290 -9.204268 -7.899292 -7.899252 -7.030420 -7.030418 -7.016442 -7.016439 -7.015430 -7.015426 -5.919738 -5.919699 -5.917558 -5.917519 -5.915293 -5.915252 -1.002180 -1.002001 -0.968124 -0.965863 -0.913070 -0.913051 -0.835557 -0.815023 -0.768312 -0.743142 -0.741377 -0.704972 -0.669671 -0.615259 -0.608795 -0.593100 -0.552248 -0.495355 -0.491259 -0.485447 -0.458466 -0.454676 -0.450926 -0.450408 -0.446476 -0.434366 -0.425720 -0.421866 -0.417929 -0.408196 -0.407942 -0.395866 -0.393959 -0.374269 -0.365517 -0.347835 -0.328292 -0.312577 -0.291814 -0.286095 -0.282808 -0.282124 -0.279528 -0.279238 -0.275656 -0.273136 -0.272076 -0.262501 -0.259873 -0.249426 -0.227124 -0.187929 -0.166355 -0.084482 -0.082856 -0.075875 -0.057867 -0.037727 -0.031234 -0.029428 -0.024269 -0.002143 -0.001404 0.060995 0.070585 0.071188 0.121232 0.125603 0.126285 0.128505 0.130092 0.135598 0.138763 0.156029 0.182989 0.196166 0.209727 0.210676 0.216916 0.218232 0.224523 0.235086 0.241338 0.258952 0.272300 0.295577 0.307107 0.317113 0.317732 0.345460 0.348143 0.355194 0.367768 0.369554 0.379811 0.380578 0.398168 0.412074 0.425238 0.444949 0.469426 0.481049 0.493398 0.506204 0.508882 0.512109 0.542439 0.559794 0.569101 0.580389 0.605168 0.606868 0.618249 0.635467 0.637345 0.639785 0.658316 0.673191 0.684969 0.686188 0.690401 0.698644 0.707033 0.707596 0.726773 0.729178 0.729864 0.744986 0.761694 0.773841 0.788613 0.793075 0.812992 0.840410 0.841620 0.865368 0.872887 0.920925 0.937779 0.940871 0.963066 0.975062 0.982290 1.027596 1.031788 1.032265 1.050059 1.052194 1.068313 1.081251 1.104283 1.143990 1.257474 1.318170 1.351244 1.370013 1.424602 1.431580 1.667769 1.748123 5.026195 5.032606 5.044518 5.046085 5.061441 5.072786 5.856979 5.859216 5.883919 5.887426 5.891620 5.899439 7.203638 7.206079 8.751500 8.840519 22.199542 22.468655 22.482306 22.482753 22.539473 22.585654 22.639984 22.727535 41.357839 41.358145 41.381835 41.384049 41.503987 41.536265 191.418587 191.420406 217.649204 217.747334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">137.016887 137.016893 121.097893 121.097893 29.117584 29.117620 29.118831 29.118831 29.118948 29.118948 15.955044 15.957449 15.953785 15.956799 15.953996 15.953998 15.952092 15.954998 21.398437 21.398396 18.404713 18.404713 20.478845 20.478845 20.497734 20.497735 20.498607 20.498619 17.466663 17.466662 17.472393 17.472393 17.477084 17.477087 2.606384 2.611760 2.598705 2.644657 2.888485 2.888551 2.069662 2.531919 2.511919 1.884184 1.880002 2.016228 2.272536 2.451601 2.659762 1.648750 2.146744 1.833904 1.683790 1.598666 1.825205 2.005482 1.606303 1.593170 1.755095 1.484187 1.298962 1.343483 2.014893 2.078476 2.094266 1.525122 2.137176 1.854097 2.166294 1.872226 1.859753 2.221290 2.283516 2.429855 2.305447 2.292413 2.276409 2.217179 2.202208 2.348737 2.367506 2.441899 2.508190 1.829529 2.208214 2.947145 2.890885 3.079492 3.097071 1.610991 2.097282 2.626495 2.598540 2.889370 2.618082 2.923352 2.931808 1.856050 1.434383 1.201581 1.677365 1.575391 1.282046 1.129680 1.246726 1.341064 1.660836 1.985380 1.675173 1.365484 1.339647 1.329346 1.400176 1.457303 1.243469 1.530311 1.386710 2.577824 1.595209 1.598497 1.667501 2.239494 2.034604 2.298920 2.183179 1.657344 2.204819 1.576538 2.596521 2.252174 2.206912 2.125859 2.434659 2.371822 2.128698 2.451912 2.760462 2.870537 2.355100 2.427165 2.633672 2.765181 2.722954 2.561439 2.594933 2.991966 2.596573 2.838096 2.625784 2.691900 2.735753 2.888333 2.786271 2.739460 2.804643 2.610836 2.767187 2.770961 2.730042 2.637438 2.686497 2.575051 2.694274 2.591238 3.030345 3.040917 2.662930 2.829808 2.858670 3.082756 3.051730 2.902666 3.017655 2.975721 2.881719 2.972735 3.000053 2.791639 2.673297 2.902082 2.968850 2.685505 2.877834 2.759123 3.171123 3.625329 3.189669 4.447370 4.575047 3.489943 4.806645 4.813173 5.258682 5.330277 13.879477 13.873075 13.872084 13.870492 13.815990 13.808977 16.515056 16.515642 16.514809 16.571652 16.583528 16.513716 29.651888 29.652181 34.843955 34.882640 57.410282 57.408051 57.394698 57.395239 57.408287 57.388500 57.399183 57.382384 105.858691 105.858608 105.857467 105.857216 105.842860 105.838499 495.174989 495.176931 561.878861 561.986370</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.467684418556D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9744.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T11:26:30.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S S O O O O O O C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.042838 0.042843 1.237476 1.237484 -0.487678 -0.487675 -0.504315 -0.541773 -0.504307 -0.541779 0.513413 0.513427 -0.410370 -0.410348 -0.258183 -0.258150 -0.835465 -0.835470 0.322996 0.323020 0.297472 0.295894 0.327638 0.327643 0.297477 0.295895</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="80">-18.81692 -18.80684 -18.80683 -18.80583 -18.80581 -10.01011 -10.01008 -9.99908 -9.99905 -9.97610 -9.97608 -9.95237 -9.95234 -9.20429 -9.20427 -7.89929 -7.89925 -7.03042 -7.03042 -7.01644 -7.01644 -7.01543 -7.01543 -5.91974 -5.91970 -5.91756 -5.91752 -5.91529 -5.91525 -1.00218 -1.00200 -0.96812 -0.96586 -0.91307 -0.91305 -0.83556 -0.81502 -0.76831 -0.74314 -0.74138 -0.70497 -0.66967 -0.61526 -0.60879 -0.59310 -0.55225 -0.49536 -0.49126 -0.48545 -0.45847 -0.45468 -0.45093 -0.45041 -0.44648 -0.43437 -0.42572 -0.42187 -0.41793 -0.40820 -0.40794 -0.39587 -0.39396 -0.37427 -0.36552 -0.34783 -0.32829 -0.31258 -0.29181 -0.28609 -0.28281 -0.28212 -0.27953 -0.27924 -0.27566 -0.27314 -0.27208 -0.26250 -0.25987 -0.24943 -0.22712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.18793 -0.16636 -0.08448 -0.08286 -0.07588 -0.05787 -0.03773 -0.03123 -0.02943 -0.02427 -0.00214 -0.00140 0.06100 0.07059 0.07119 0.12123 0.12560 0.12629 0.12851 0.13009 0.13560 0.13876 0.15603 0.18299 0.19617 0.20973 0.21068 0.21692 0.21823 0.22452 0.23509 0.24134 0.25895 0.27230 0.29558 0.30711 0.31711 0.31773 0.34546 0.34814 0.35519 0.36777 0.36955 0.37981 0.38058 0.39817 0.41207 0.42524 0.44495 0.46943 0.48105 0.49340 0.50620 0.50888 0.51211 0.54244 0.55979 0.56910 0.58039 0.60517 0.60687 0.61825 0.63547 0.63734 0.63978 0.65832 0.67319 0.68497 0.68619 0.69040 0.69864 0.70703 0.70760 0.72677 0.72918 0.72986 0.74499 0.76169 0.77384 0.78861 0.79308 0.81299 0.84041 0.84162 0.86537 0.87289 0.92092 0.93778 0.94087 0.96307 0.97506 0.98229 1.02760 1.03179 1.03227 1.05006 1.05219 1.06831 1.08125 1.10428 1.14399 1.25747 1.31817 1.35124 1.37001 1.42460 1.43158 1.66777 1.74812 5.02619 5.03261 5.04452 5.04608 5.06144 5.07279 5.85698 5.85922 5.88392 5.88743 5.89162 5.89944 7.20364 7.20608 8.75150 8.84052 22.19954 22.46865 22.48231 22.48275 22.53947 22.58565 22.63998 22.72754 41.35784 41.35814 41.38184 41.38405 41.50399 41.53626 191.41859 191.42041 217.64920 217.74733</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="228">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="228">-100.72550 -100.72549 -88.30677 -88.30673 -18.81697 -18.81692 -18.80684 -18.80683 -18.80583 -18.80581 -10.01011 -10.01008 -9.99908 -9.99905 -9.97610 -9.97608 -9.95237 -9.95234 -9.20429 -9.20427 -7.89929 -7.89925 -7.03042 -7.03042 -7.01644 -7.01644 -7.01543 -7.01543 -5.91974 -5.91970 -5.91756 -5.91752 -5.91529 -5.91525 -1.00218 -1.00200 -0.96812 -0.96586 -0.91307 -0.91305 -0.83556 -0.81502 -0.76831 -0.74314 -0.74138 -0.70497 -0.66967 -0.61526 -0.60879 -0.59310 -0.55225 -0.49536 -0.49126 -0.48545 -0.45847 -0.45468 -0.45093 -0.45041 -0.44648 -0.43437 -0.42572 -0.42187 -0.41793 -0.40820 -0.40794 -0.39587 -0.39396 -0.37427 -0.36552 -0.34783 -0.32829 -0.31258 -0.29181 -0.28609 -0.28281 -0.28212 -0.27953 -0.27924 -0.27566 -0.27314 -0.27208 -0.26250 -0.25987 -0.24943 -0.22712 -0.18793 -0.16636 -0.08448 -0.08286 -0.07588 -0.05787 -0.03773 -0.03123 -0.02943 -0.02427 -0.00214 -0.00140 0.06100 0.07059 0.07119 0.12123 0.12560 0.12629 0.12851 0.13009 0.13560 0.13876 0.15603 0.18299 0.19617 0.20973 0.21068 0.21692 0.21823 0.22452 0.23509 0.24134 0.25895 0.27230 0.29558 0.30711 0.31711 0.31773 0.34546 0.34814 0.35519 0.36777 0.36955 0.37981 0.38058 0.39817 0.41207 0.42524 0.44495 0.46943 0.48105 0.49340 0.50620 0.50888 0.51211 0.54244 0.55979 0.56910 0.58039 0.60517 0.60687 0.61825 0.63547 0.63734 0.63978 0.65832 0.67319 0.68497 0.68619 0.69040 0.69864 0.70703 0.70760 0.72677 0.72918 0.72986 0.74499 0.76169 0.77384 0.78861 0.79308 0.81299 0.84041 0.84162 0.86537 0.87289 0.92092 0.93778 0.94087 0.96307 0.97506 0.98229 1.02760 1.03179 1.03227 1.05006 1.05219 1.06831 1.08125 1.10428 1.14399 1.25747 1.31817 1.35124 1.37001 1.42460 1.43158 1.66777 1.74812 5.02619 5.03261 5.04452 5.04608 5.06144 5.07279 5.85698 5.85922 5.88392 5.88743 5.89162 5.89944 7.20364 7.20608 8.75150 8.84052 22.19954 22.46865 22.48231 22.48275 22.53947 22.58565 22.63998 22.72754 41.35784 41.35814 41.38184 41.38405 41.50399 41.53626 191.41859 191.42041 217.64920 217.74733</array>
                        <matrix cols="228"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74385 1.22400 0.97487 1.00997 1.09458 0.92381 1.80065 1.78437 1.80213 0.22713 0.22864 0.22763 0.90053 0.69095 0.91236 0.88901 0.59238 0.95588 0.74385 1.22400 0.97487 1.00997 1.09458 0.92380 1.80065 1.78437 1.80213 0.22713 0.22864 0.22763 0.90055 0.69094 0.91236 0.88899 0.59232 0.95590 0.74114 1.22722 0.97894 1.00485 1.17845 0.55391 1.79821 1.79495 1.79612 0.21022 0.20854 0.20994 0.70079 0.68302 0.67814 0.56656 0.23899 0.42970 0.74114 1.22722 0.97894 1.00485 1.17844 0.55387 1.79821 1.79495 1.79612 0.21022 0.20854 0.20994 0.70078 0.68306 0.67814 0.56634 0.23904 0.42984 1.13264 0.85902 0.97163 0.92106 1.01634 1.34170 0.97061 0.24270 0.49276 0.41264 1.13264 0.85902 0.97163 0.92110 1.01633 1.34173 0.97057 0.24272 0.49278 0.41260 1.13292 0.85883 0.98912 1.01600 1.18376 1.02974 1.02288 0.48067 0.38502 0.37746 1.13291 0.85886 0.98679 1.01694 1.17880 0.84787 1.21427 0.48337 0.29321 0.47958 1.13292 0.85883 0.98912 1.01600 1.18394 1.02891 1.02353 0.48073 0.38459 0.37778 1.13291 0.85886 0.98678 1.01694 1.17867 0.84823 1.21405 0.48327 0.29346 0.47945 1.17443 0.81401 0.77412 0.29756 0.80706 0.92575 0.80283 -0.02656 -0.18794 0.18462 1.17443 0.81401 0.77412 0.29757 0.80701 0.92575 0.80286 -0.02657 -0.18800 0.18469 1.17449 0.81388 0.74725 0.70610 0.93007 0.78925 0.81812 0.09325 -0.04555 0.25212 1.17449 0.81388 0.74726 0.70604 0.93007 0.78924 0.81815 0.09333 -0.04556 0.25214 1.17438 0.81402 0.75708 0.53053 0.92088 0.93096 0.76597 0.04411 0.12340 0.21606 1.17438 0.81402 0.75709 0.53046 0.92088 0.93096 0.76597 0.04398 0.12335 0.21606 1.17432 0.81423 0.74113 0.79975 0.79233 0.98523 0.90618 0.14038 0.21643 0.16894 1.17432 0.81423 0.74112 0.79973 0.79228 0.98546 0.90608 0.14030 0.21656 0.16887 0.50310 0.20238 0.50309 0.20238 0.50002 0.21247 0.49948 0.20742 0.49915 0.20243 0.49915 0.20241 0.50001 0.21244 0.49948 0.20745</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S S O O O O O O C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.017266 0.017319 1.000316 1.000361 -0.361101 -0.361123 -0.476408 -0.492588 -0.476364 -0.492623 0.434124 0.434126 -0.278997 -0.279042 -0.277394 -0.277145 -0.738919 -0.738952 0.294518 0.294529 0.287516 0.293104 0.298421 0.298445 0.287541 0.293068</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">1.10291813e-03 5.35869795e-03 2.04606021e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0028 0.0136 5.2006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.8764 -143.4062 -147.6898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1380 0.0114 -0.0065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">45.1144 -20.4154 -24.6990 -1.1380 0.0114 -0.0065</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0951 0.4267 45.3178 0.0084 0.5492 70.5595 -0.0001 0.1125 28.9114 2.2033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5355.8132 -1924.0020 -956.7278 156.4899 0.0406 219.1434 0.4758 -0.5408 0.6428 -1780.9646 -1642.3615 -510.1101 -0.1838 -0.0922 127.2272</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">-2475.6769506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.629E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.039E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">33.5414455,-15.1783403,-18.3631052,-0.8460835,0.0084951,-0.0048419</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8Cl2O6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0011029 0.0053587 2.0460602</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.26246428"
                        y3="2.95642292"
                        z3="0.69885453">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012944 -0.000024240 0.000007944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011555 0.000021992 0.000007523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000075001 0.000188326 0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000069343 -0.000179709 -0.000026562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000048069 0.000000172 -0.000019974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031227 0.000008951 -0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007609 -0.000060985 0.000079368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019548 -0.000138083 -0.000028841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003047 0.000065626 0.000080349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015042 0.000130508 -0.000030823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000099938 -0.000006186 0.000012815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000093422 -0.000009845 0.000014568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000054879 0.000050427 0.000001733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053746 -0.000044415 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007635 0.000018608 -0.000011315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004765 -0.000017026 -0.000009972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000069551 0.000017657 -0.000089811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000044145 -0.000022782 -0.000072794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009205 0.000009058 0.000002227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010086 -0.000009818 0.000002974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003151 -0.000018385 0.000013467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016930 -0.000011862 0.000010774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004276 -0.000007967 0.000014991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002646 0.000008280 0.000012744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001356 0.000020395 0.000012676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012721 0.000011304 0.000010570</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.26251591"
                        y3="-2.95863887"
                        z3="0.7038056"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.92125473"
                        y3="-0.04632024"
                        z3="-0.89283901"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.92096828"
                        y3="0.0442403"
                        z3="-0.89238822"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.76359839"
                        y3="0.31026878"
                        z3="0.83757419"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.76367213"
                        y3="-0.31242073"
                        z3="0.8378919"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.81748947"
                        y3="1.09932209"
                        z3="-2.03979258"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.7331275"
                        y3="-1.61360788"
                        z3="-1.28601237"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.8211802"
                        y3="-1.10349902"
                        z3="-2.03759987"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.72823847"
                        y3="1.61037045"
                        z3="-1.28801766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42329719"
                        y3="0.16206534"
                        z3="0.75032606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.42334197"
                        y3="-0.16418846"
                        z3="0.75050711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54395856"
                        y3="1.30306558"
                        z3="0.71924538"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.54402112"
                        y3="-1.30526138"
                        z3="0.72146064"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.84080327"
                        y3="-1.14947136"
                        z3="0.73636043"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.84088295"
                        y3="1.14732652"
                        z3="0.73431478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.51342028"
                        y3="0.19620001"
                        z3="0.11984853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.51341435"
                        y3="-0.19208667"
                        z3="0.12105632"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.51387329"
                        y3="-2.01114013"
                        z3="0.73494796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.51391971"
                        y3="2.00901341"
                        z3="0.73131439"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.34827342"
                        y3="0.00742988"
                        z3="-0.56924874"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.45500502"
                        y3="-0.53142532"
                        z3="0.93881687"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.47691825"
                        y3="1.23296411"
                        z3="0.47796103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.47916533"
                        y3="-1.22795618"
                        z3="0.48198385"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.34795481"
                        y3="-0.00346163"
                        z3="-0.56846282"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4535094"
                        y3="0.53758951"
                        z3="0.9380897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.11799999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H2Cl2O2.2CH3O2S/c7-3-1-5(9)4(8)2-6(3)10;2*1-4(2)3/h1-2H;2*1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269427</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8Cl2O6S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.26246"
                        y3="2.95642"
                        z3="0.69886"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.26252"
                        y3="-2.95864"
                        z3="0.70381"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.92126"
                        y3="-0.04632"
                        z3="-0.89284"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.92097"
                        y3="0.04424"
                        z3="-0.89239"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.7636"
                        y3="0.31027"
                        z3="0.83757"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.76367"
                        y3="-0.31242"
                        z3="0.83789"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.81749"
                        y3="1.09932"
                        z3="-2.03979"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.73313"
                        y3="-1.61361"
                        z3="-1.28601"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.82118"
                        y3="-1.1035"
                        z3="-2.0376"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.72824"
                        y3="1.61037"
                        z3="-1.28802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4233"
                        y3="0.16207"
                        z3="0.75033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.42334"
                        y3="-0.16419"
                        z3="0.75051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54396"
                        y3="1.30307"
                        z3="0.71925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.54402"
                        y3="-1.30526"
                        z3="0.72146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8408"
                        y3="-1.14947"
                        z3="0.73636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.84088"
                        y3="1.14733"
                        z3="0.73432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.51342"
                        y3="0.1962"
                        z3="0.11985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.51341"
                        y3="-0.19209"
                        z3="0.12106"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.51387"
                        y3="-2.01114"
                        z3="0.73495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.51392"
                        y3="2.00901"
                        z3="0.73131"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.34827"
                        y3="0.00743"
                        z3="-0.56925"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.4550"
                        y3="-0.53143"
                        z3="0.93882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.47692"
                        y3="1.23296"
                        z3="0.47796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.47917"
                        y3="-1.22796"
                        z3="0.48198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.34795"
                        y3="-0.00346"
                        z3="-0.56846"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.45351"
                        y3="0.53759"
                        z3="0.93809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C8H8Cl2O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">327.11799999999994</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/C6H2Cl2O2.2CH3O2S/c7-3-1-5(9)4(8)2-6(3)10;2*1-4(2)3/h1-2H;2*1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/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-2427.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=000269427-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">000269427</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000214 0.000058 0.064771 0.029938</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">-9.184348e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1865.4337299118</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.262464"
                                 y3="2.956423"
                                 z3="0.698855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.262516"
                                 y3="-2.958639"
                                 z3="0.703806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.921255"
                                 y3="-0.04632"
                                 z3="-0.892839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.920968"
                                 y3="0.04424"
                                 z3="-0.892388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.763598"
                                 y3="0.310269"
                                 z3="0.837574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.763672"
                                 y3="-0.312421"
                                 z3="0.837892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.817489"
                                 y3="1.099322"
                                 z3="-2.039793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.733127"
                                 y3="-1.613608"
                                 z3="-1.286012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.82118"
                                 y3="-1.103499"
                                 z3="-2.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.728238"
                                 y3="1.61037"
                                 z3="-1.288018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.423297"
                                 y3="0.162065"
                                 z3="0.750326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.423342"
                                 y3="-0.164188"
                                 z3="0.750507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.543959"
                                 y3="1.303066"
                                 z3="0.719245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.544021"
                                 y3="-1.305261"
                                 z3="0.721461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.840803"
                                 y3="-1.149471"
                                 z3="0.73636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.840883"
                                 y3="1.147327"
                                 z3="0.734315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.51342"
                                 y3="0.1962"
                                 z3="0.119849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.513414"
                                 y3="-0.192087"
                                 z3="0.121056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.513873"
                                 y3="-2.01114"
                                 z3="0.734948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.51392"
                                 y3="2.009013"
                                 z3="0.731314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.348273"
                                 y3="0.00743"
                                 z3="-0.569249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.455005"
                                 y3="-0.531425"
                                 z3="0.938817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.476918"
                                 y3="1.232964"
                                 z3="0.477961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.479165"
                                 y3="-1.227956"
                                 z3="0.481984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.347955"
                                 y3="-0.003462"
                                 z3="-0.568463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.453509"
                                 y3="0.53759"
                                 z3="0.93809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.11799999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2O2.2CH3O2S/c7-3-1-5(9)4(8)2-6(3)10;2*1-4(2)3/h1-2H;2*1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.431447 0.000000 4.314988 6.156489 0.000000 6.154741 4.316536 7.842746 0.000000 3.045452 5.187798 2.112263 6.909918 0.000000 5.187913 3.045311 6.910462 2.111968 5.562235 0.000000 4.180571 7.056971 1.624428 7.893887 3.164258 7.320230 0.000000 5.561390 5.543008 1.626766 7.841465 3.025047 6.957906 2.816965 0.000000 7.057945 4.183732 7.897684 1.624430 7.322887 3.164266 7.949949 7.608722 0.000000 5.537746 5.560844 7.836806 1.626786 6.953585 3.024402 7.600285 8.128100 2.817019 0.000000 2.799456 4.117590 2.997200 5.592277 1.351290 4.214678 3.794123 3.554575 6.072785 5.726321 0.000000 4.117576 2.799465 5.592781 2.996779 4.214636 1.351330 6.070300 5.730393 3.795454 3.552068 2.865274 0.000000 1.802846 4.628792 3.978164 4.910965 2.434429 3.682974 4.286001 4.764329 5.696156 4.730244 1.440862 2.454401 0.000000 4.628806 1.802833 4.912188 3.978622 3.682901 2.434366 5.694674 4.734873 4.288694 4.762158 2.454428 1.440867 2.826141 0.000000 4.127659 2.774545 3.655190 5.172256 2.416242 3.701784 4.650242 3.559628 5.425039 5.708850 1.435138 2.469278 2.470495 1.393639 0.000000 2.774555 4.127670 5.172077 3.653750 3.701839 2.416342 5.422030 5.711922 4.651011 3.555427 2.469313 1.435128 1.393653 2.470522 2.846639 0.000000 5.101442 7.497154 1.902457 9.489752 2.844233 8.323733 2.890651 2.901946 9.668431 9.454640 4.138571 6.974688 5.126399 6.269682 4.901455 6.454408 0.000000 7.493964 5.105246 9.490111 1.902315 8.323142 2.844190 9.664510 9.460395 2.890350 2.901929 6.974193 4.138318 6.267781 5.127817 6.455328 4.899251 11.033668 0.000000 4.974052 2.933779 3.507948 6.034095 2.638425 4.603655 4.762437 3.027771 6.080594 6.684868 2.175146 3.469684 3.453251 2.175632 1.093389 3.939643 4.609455 7.284818 0.000000 2.933760 4.974086 6.033523 3.505798 4.603714 2.638616 6.077046 6.687637 4.762149 3.023214 3.469701 2.175172 2.175632 3.453290 3.939640 1.093385 7.283110 4.605780 5.032810 0.000000 6.014158 8.266943 2.449085 10.274390 3.862740 9.225502 3.124035 3.159193 10.334795 10.228495 5.101037 7.884745 6.085142 7.133919 5.777133 7.394769 1.098849 11.883432 5.398794 8.216561 0.000000 5.458944 7.146446 2.437761 9.570453 2.821767 8.222214 3.770002 3.014274 9.758788 9.689068 4.095257 6.890717 5.247089 6.052634 4.659810 6.519067 1.097068 11.004095 4.214693 7.420431 1.833727 0.000000 4.558588 7.939806 2.436339 9.571373 2.888389 8.391966 3.018385 3.775630 9.911697 9.380619 4.201530 7.045559 4.939354 6.538623 5.218844 6.323580 1.097477 11.088081 5.127960 7.038342 1.832442 1.823715 0.000000 7.937608 4.563398 9.573625 2.436259 8.392599 2.887694 9.909761 9.388336 3.018726 3.775546 7.046144 4.201596 6.537613 4.941556 6.325572 5.217212 11.090369 1.097482 7.041303 5.124773 11.938156 10.965853 11.229065 0.000000 8.263504 6.017759 10.274421 2.448973 9.224737 3.862690 10.330402 10.234044 3.122985 3.159926 7.884095 5.100718 7.131878 6.086397 7.395549 5.774893 11.883007 1.098851 8.218150 5.395125 12.696233 11.910521 11.935299 1.832381 0.000000 7.142288 5.462868 9.569715 2.437771 8.220865 2.822726 9.753704 9.693738 3.769934 3.013797 6.889611 4.095110 6.050080 5.248438 6.519604 4.657212 11.002709 1.097070 7.421705 4.210487 11.909458 10.960770 10.962185 1.823690 1.833705 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8Cl2O6S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.523112"
                                 y3="-2.830893"
                                 z3="-0.781405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.523559"
                                 y3="2.833142"
                                 z3="-0.779394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.901332"
                                 y3="0.396944"
                                 z3="0.81367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.900974"
                                 y3="-0.398474"
                                 z3="0.813416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.780185"
                                 y3="-0.060311"
                                 z3="-0.917111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.780687"
                                 y3="0.062808"
                                 z3="-0.916493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.901174"
                                 y3="-0.754709"
                                 z3="1.959297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.573081"
                                 y3="1.94051"
                                 z3="1.208669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.904639"
                                 y3="0.752268"
                                 z3="1.959955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.568132"
                                 y3="-1.941382"
                                 z3="1.207221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.431999"
                                 y3="-0.033336"
                                 z3="-0.82964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.432445"
                                 y3="0.035606"
                                 z3="-0.829332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.658835"
                                 y3="-1.248826"
                                 z3="-0.799849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.659295"
                                 y3="1.251096"
                                 z3="-0.798996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.733925"
                                 y3="1.220487"
                                 z3="-0.814129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.734404"
                                 y3="-1.218234"
                                 z3="-0.814685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.50871"
                                 y3="0.299751"
                                 z3="-0.19936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.508365"
                                 y3="-0.30514"
                                 z3="-0.199691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.326782"
                                 y3="2.13919"
                                 z3="-0.811743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.327225"
                                 y3="-2.136956"
                                 z3="-0.812658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.323304"
                                 y3="0.562038"
                                 z3="0.489924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.384982"
                                 y3="1.020119"
                                 z3="-1.017481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.565538"
                                 y3="-0.735681"
                                 z3="-0.558674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.567458"
                                 y3="0.730027"
                                 z3="-0.559418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.322464"
                                 y3="-0.568843"
                                 z3="0.48964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.383202"
                                 y3="-1.025532"
                                 z3="-1.017574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H8Cl2O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">327.11799999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H2Cl2O2.2CH3O2S/c7-3-1-5(9)4(8)2-6(3)10;2*1-4(2)3/h1-2H;2*1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4462014 0.1396626 0.1238048</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= 9870 NPrTT= 47984 LenC2= 7797 LenP2D= 23244.</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= 228 RedAO= T EigKep= 3.75D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26.</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">-2474.67646047323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.01938349327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342923020038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2474.75169732628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.267686166996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2473.23540251605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.516294810221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2473.23556691104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164394983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2469.96008795966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.275478951373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2472.65324269218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.693154732515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2467.35776893770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.295473754479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.30123759175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.943468654054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.18455743278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116680158971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2474.67238505771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.512172375070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.64004034452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.967655286806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.66626173365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026221389131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67450377938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008242045733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67446931268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034466708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67667419968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002204887006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67688210141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207901728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67690486844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022767035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67693498814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030119696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67693856410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003575962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694100624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002442140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694112298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694113787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694113954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694113957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694113961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2475.67694113967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-2475.67694114</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.467684510274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.588488784269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.779693602943e+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=346956709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177658 IEndB=      177658 NGot=   939524096 MDV=   598571768</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571768 LenY=   598519343</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=  26106 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523604 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=346787173.</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= 26106 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.50D-14 1.23D-09 XBig12= 9.33D+03 9.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.50D-14 1.23D-09 XBig12= 3.43D+03 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.50D-14 1.23D-09 XBig12= 2.91D+01 7.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.50D-14 1.23D-09 XBig12= 2.36D-02 1.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.50D-14 1.23D-09 XBig12= 2.02D-05 4.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.50D-14 1.23D-09 XBig12= 2.95D-09 4.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.23D-09 XBig12= 8.12D-13 8.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.50D-14 1.23D-09 XBig12= 4.48D-16 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 81 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 281.92 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">508.745 -16.244 198.354 -0.010 0.011 138.666</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1762.512 -133.982 597.816 -0.216 -0.026 463.761</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">PT1633.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T11:33:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-100.72549 -100.72549 -88.30677 -88.30673 -18.81697 -18.81692 -18.80685 -18.80683 -18.80582 -18.80581 -10.01011 -10.01009 -9.99908 -9.99905 -9.97610 -9.97608 -9.95237 -9.95235 -9.20429 -9.20427 -7.89929 -7.89925 -7.03042 -7.03042 -7.01644 -7.01644 -7.01543 -7.01542 -5.91974 -5.91970 -5.91756 -5.91752 -5.91529 -5.91525 -1.00218 -1.00200 -0.96813 -0.96587 -0.91307 -0.91305 -0.83556 -0.81502 -0.76831 -0.74314 -0.74138 -0.70497 -0.66967 -0.61526 -0.60879 -0.59310 -0.55225 -0.49535 -0.49126 -0.48545 -0.45846 -0.45467 -0.45093 -0.45041 -0.44648 -0.43437 -0.42572 -0.42187 -0.41793 -0.40820 -0.40794 -0.39587 -0.39396 -0.37427 -0.36552 -0.34783 -0.32829 -0.31258 -0.29182 -0.28610 -0.28281 -0.28213 -0.27953 -0.27924 -0.27566 -0.27314 -0.27208 -0.26250 -0.25987 -0.24943 -0.22712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.18793 -0.16635 -0.08448 -0.08286 -0.07588 -0.05786 -0.03772 -0.03123 -0.02943 -0.02427 -0.00215 -0.00141 0.06100 0.07058 0.07119 0.12122 0.12560 0.12628 0.12851 0.13009 0.13560 0.13876 0.15603 0.18296 0.19618 0.20973 0.21068 0.21691 0.21823 0.22451 0.23507 0.24133 0.25893 0.27229 0.29557 0.30709 0.31710 0.31773 0.34541 0.34813 0.35519 0.36777 0.36953 0.37981 0.38054 0.39817 0.41207 0.42523 0.44494 0.46940 0.48104 0.49338 0.50621 0.50887 0.51209 0.54241 0.55977 0.56910 0.58038 0.60517 0.60685 0.61825 0.63547 0.63735 0.63976 0.65832 0.67319 0.68497 0.68619 0.69044 0.69865 0.70702 0.70759 0.72673 0.72916 0.72985 0.74500 0.76170 0.77382 0.78861 0.79307 0.81297 0.84031 0.84157 0.86539 0.87290 0.92096 0.93776 0.94087 0.96307 0.97506 0.98229 1.02759 1.03180 1.03228 1.05005 1.05220 1.06832 1.08126 1.10431 1.14404 1.25748 1.31817 1.35124 1.36998 1.42460 1.43158 1.66776 1.74810 5.02617 5.03257 5.04451 5.04608 5.06147 5.07281 5.85695 5.85919 5.88387 5.88741 5.89161 5.89940 7.20364 7.20608 8.75149 8.84051 22.19954 22.46865 22.48230 22.48275 22.53947 22.58565 22.63998 22.72753 41.35784 41.35814 41.38184 41.38405 41.50399 41.53626 191.41859 191.42041 217.64921 217.74734</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S S O O O O O O C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.017278 0.017331 1.000361 1.000404 -0.361111 -0.361133 -0.476414 -0.492612 -0.476371 -0.492646 0.434186 0.434190 -0.279056 -0.279100 -0.277453 -0.277202 -0.738853 -0.738884 0.294543 0.294554 0.287504 0.293083 0.298401 0.298424 0.287528 0.293046</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl S S O O O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.017278 0.017331 1.000361 1.000404 -0.361111 -0.361133 -0.476414 -0.492612 -0.476371 -0.492646 0.434186 0.434190 -0.279056 -0.279100 0.017091 0.017352 0.140135 0.140115</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">9.07780391e-04 -3.08270539e-03 -2.04610581e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.08745081e+02 -1.62442444e+01 1.98354128e+02 -9.86730171e-03 1.08785971e-02 1.38665773e+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">-8.2951 -3.9215 -3.7576 0.0014 0.0021 0.0029 11.6066 13.5495 22.4535</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">9.7815 11.4843 22.4513 24.2281 28.7555 58.8086 63.5951 109.3163 120.7772 121.8793 130.2940 135.1095 145.2602 145.6069 165.8564 215.6563 231.8857 240.1574 253.6031 259.5604 288.8003 304.5876 313.6218 318.5631 344.4508 359.9764 363.9464 447.1422 454.7985 481.5764 541.7136 563.9794 569.0052 574.3533 671.8025 688.5463 720.2561 805.1042 822.5278 823.9457 869.5495 887.1178 901.7892 901.8525 945.6181 978.2286 981.4808 1024.9223 1025.2893 1039.7339 1184.5697 1200.4815 1253.9881 1296.5176 1311.0342 1311.6817 1383.5165 1410.5675 1410.6570 1418.0260 1418.0718 1436.9580 1461.3260 1554.5166 3040.5146 3040.5365 3180.5274 3182.5189 3190.1111 3190.1681 3200.1277 3200.1690</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.1294 8.5486 10.0553 9.2668 11.7825 9.1128 21.6308 9.4278 5.1426 3.8094 2.5217 3.0243 1.3965 1.5335 6.0506 9.2327 5.2882 4.3751 8.5623 10.0218 11.2266 16.7548 9.7663 9.0526 16.1179 10.6805 11.8674 3.5583 9.6051 8.4408 11.1708 5.9507 8.6511 8.9397 8.2534 8.0807 3.0618 5.9706 12.8075 12.7750 1.7067 1.5071 3.3451 3.3869 8.9954 1.2635 1.3046 1.7642 1.7463 2.7381 3.0179 1.9961 2.5529 7.6514 1.1342 1.1321 5.4021 1.0542 1.0548 1.0539 1.0528 3.9294 8.6589 7.6221 1.0244 1.0244 1.0929 1.0938 1.1083 1.1083 1.1076 1.1076</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0003 0.0007 0.0030 0.0032 0.0057 0.0186 0.0515 0.0664 0.0442 0.0333 0.0252 0.0325 0.0174 0.0192 0.0981 0.2530 0.1675 0.1487 0.3245 0.3978 0.5517 0.9158 0.5660 0.5413 1.1267 0.8154 0.9261 0.4192 1.1706 1.1534 1.9314 1.1152 1.6503 1.7375 2.1947 2.2572 0.9358 2.2802 5.1052 5.1099 0.7603 0.6988 1.6027 1.6230 4.7392 0.7124 0.7404 1.0919 1.0816 1.7440 2.4950 1.6949 2.3652 7.5779 1.1485 1.1476 6.0923 1.2359 1.2367 1.2486 1.2474 4.7804 10.8944 10.8521 5.5796 5.5796 6.5137 6.5272 6.6452 6.6455 6.6831 6.6833</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">6.3455 0.1548 0.7303 1.3778 4.5235 11.6131 0.9506 0.1294 0.0456 4.4121 4.6033 2.9326 0.9587 5.1557 51.8544 27.9795 0.0819 0.9954 0.0793 39.6164 2.7601 0.4743 0.4337 94.0485 2.7838 47.9368 77.3853 11.5682 17.2742 1.7081 37.5285 0.3662 164.2539 0.0503 0.0331 0.4828 2.8429 51.4014 52.4113 86.4859 5.0601 47.1835 5.1064 41.8706 7.9693 129.6101 33.4299 39.0872 5.0059 127.9430 2.9641 14.4201 12.3347 5.9047 8.8073 4.2349 11.0104 2.1331 29.5665 3.2981 14.8122 119.6869 6.7774 2.1151 2.6405 0.5923 2.8317 0.1469 0.1653 0.1625 0.0867 0.0894</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,13,11,12,2,1,5,6;17,7,8,3;18,9,10,4/E:(1,2)(3,4)(5,6)(7,8)(9,10);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1;2*2.1,3.1,4.3/rA:26ClClS3S3O1O1O1O1O1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s3;s4;s4;s5;s6;s1s11;s2s12;s11s14;s12s13;s3;s4;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
