<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="S"
                        id="a1"
                        x3="-3.81916"
                        y3="-0.41472"
                        z3="0.02017"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.71057"
                        y3="-0.79751"
                        z3="0.54056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.16987"
                        y3="-0.13893"
                        z3="-0.26618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.09874"
                        y3="-0.31276"
                        z3="0.39522"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.13388"
                        y3="2.30964"
                        z3="-1.58536"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.44515"
                        y3="-0.59313"
                        z3="-1.25911"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.24997"
                        y3="0.64727"
                        z3="0.88957"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.92716"
                        y3="-1.10598"
                        z3="1.92688"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.50067"
                        y3="0.22128"
                        z3="-0.09914"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.27856"
                        y3="1.16351"
                        z3="-0.8344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2830"
                        y3="1.18301"
                        z3="0.59012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.82342"
                        y3="1.12807"
                        z3="-0.84848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80539"
                        y3="1.0875"
                        z3="0.60457"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64813"
                        y3="-1.9165"
                        z3="0.86716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61564"
                        y3="-2.24072"
                        z3="-0.41718"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14479"
                        y3="0.31658"
                        z3="-1.42641"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14516"
                        y3="0.31501"
                        z3="1.14535"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.04648"
                        y3="2.08341"
                        z3="1.14111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.27002"
                        y3="1.94523"
                        z3="-0.25253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.20501"
                        y3="1.16431"
                        z3="-1.8879"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.27415"
                        y3="1.66258"
                        z3="-0.22068"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.22309"
                        y3="1.39958"
                        z3="1.57939"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.04501"
                        y3="3.14141"
                        z3="-1.10493"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.02221"
                        y3="-1.87928"
                        z3="1.9035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.17545"
                        y3="-2.75456"
                        z3="0.3826"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.59609"
                        y3="-2.24475"
                        z3="0.95032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.90966"
                        y3="-3.1493"
                        z3="0.13203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.59538"
                        y3="-2.43963"
                        z3="-0.7902"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25165"
                        y3="-2.20751"
                        z3="-1.31683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C6H14O7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.18999999999994</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/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/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-18131.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=000256108.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">000256108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 4 5 5 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 6 7 14 4 8 9 15 12 13 10 23 11 12 16 13 17 18 19 20 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6965 1.4354 1.4385 1.7326 1.6894 1.4366 1.4392 1.7347 1.4368 1.4459 1.431 0.9771 1.5313 1.5453 1.1167 1.5255 1.1158 1.1058 1.1056 1.1078 1.1097 1.1055 1.1024 1.1024 1.1052 1.1016 1.1044 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 6 6 7 4 4 4 8 8 9 1 2 10 5 5 5 11 11 12 10 10 10 13 13 17 3 3 3 10 10 19 4 4 4 11 11 21 1 1 1 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 14 7 14 14 8 9 15 9 15 15 12 13 23 11 12 16 12 16 16 13 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">107.0825 105.8515 97.3223 119.9877 111.778 111.9631 106.7662 106.404 97.9907 119.8763 111.2469 111.9357 116.498 117.322 111.7792 111.8572 107.5612 102.7076 112.0471 111.3341 110.9018 111.9617 108.1963 111.3833 109.2402 110.097 105.7324 104.9265 109.6276 109.0282 112.4549 110.6182 110.025 105.1732 107.9683 108.9294 112.4621 111.5771 110.4784 113.378 113.3811 112.8417 106.0549 105.2072 105.2255 113.348 112.7614 113.2023 105.4509 106.1259 105.2367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 7 14 3 3 3 6 6 6 7 7 7 8 9 15 4 4 4 8 8 8 9 9 9 1 1 1 2 2 2 23 23 23 5 5 5 12 12 12 16 16 16 5 5 5 11 11 11 16 16 16 10 10 10 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 12 12 24 25 26 24 25 26 24 25 26 13 13 13 27 28 29 27 28 29 27 28 29 10 19 20 11 21 22 11 12 16 13 17 18 13 17 18 13 17 18 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">71.0716 -58.0382 -173.4092 118.3624 -120.6307 -1.121 -129.9057 -8.8988 110.6109 7.9508 128.9577 -111.5326 87.7366 -41.3884 -157.1457 -121.7988 -2.0769 117.259 -10.2607 109.4612 -131.2029 126.8572 -113.4209 5.915 173.4602 52.4797 -68.0217 -172.8539 66.8731 -53.1297 -51.2692 72.1773 -170.7598 -64.4119 175.1525 59.3526 174.7114 54.2758 -61.5241 49.8632 -70.5724 173.6278 171.3558 -69.5447 53.9167 -65.3138 53.7857 177.2471 59.7731 178.8726 -57.666 -79.0186 38.2392 163.0316 40.8075 158.0653 -77.1422 156.498 -86.2442 38.5483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 6792 LenP2D= 21131.</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= 194 RedAO= T EigKep= 3.64D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 35 out of a maximum of 149</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="81">0.00063 0.00081 0.00130 0.00257 0.00300 0.00369 0.00417 0.00766 0.01100 0.01334 0.03572 0.04051 0.04738 0.04902 0.05341 0.05687 0.05776 0.05800 0.06713 0.06928 0.06942 0.06964 0.07604 0.08212 0.08462 0.08526 0.08941 0.09907 0.10641 0.10970 0.11090 0.11912 0.13193 0.13683 0.14087 0.14746 0.15236 0.15692 0.15897 0.16015 0.16200 0.16373 0.16433 0.17087 0.17567 0.18418 0.18943 0.20504 0.21045 0.22285 0.22654 0.23263 0.24089 0.25054 0.25335 0.28464 0.29389 0.30240 0.31618 0.31964 0.32252 0.32494 0.32758 0.32874 0.33052 0.33080 0.33141 0.33298 0.33419 0.33447 0.33488 0.33563 0.33825 0.38193 0.39700 0.40857 0.45386 0.52043 0.96003 1.01191 1.02305</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.11297043D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00239580 0.00000485 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000231 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.56400 3.05396 3.06497 3.58307 3.54308 3.05421 3.06303 3.58347 2.79140 2.80764 2.78662 1.87636 2.90797 2.92412 2.08079 2.90139 2.08766 2.09948 2.10036 2.08742 2.09006 2.09046 2.07319 2.07601 2.07424 2.07614 2.07440 2.07336 1.93805 1.87915 1.63529 2.09390 1.92277 1.93951 1.91681 1.89999 1.64262 2.09601 1.91930 1.93510 1.97621 1.97537 1.90548 1.95822 1.88647 1.81138 1.97142 1.91621 1.91307 1.97305 1.90298 1.91790 1.91101 1.88471 1.87148 1.86559 1.91632 1.92779 1.92421 1.90964 1.91966 1.83538 1.91341 1.91738 1.94293 1.92997 1.92293 1.85163 1.84945 1.84676 1.97079 1.96550 1.96707 1.85066 1.84813 1.84935 1.96618 1.97103 1.96590 1.45147 -0.87296 -2.85486 1.09656 -3.08752 -0.99512 3.08655 -1.09753 0.99487 -0.83287 1.26624 -2.92454 1.65869 -0.66861 -2.65319 -3.06562 -0.97297 1.11872 -1.09646 0.99619 3.08788 1.26311 -2.92743 -0.83574 2.82670 0.73954 -1.38046 3.02647 0.93599 -1.17950 -1.02117 1.16391 -3.08879 -1.05292 3.10044 1.05395 3.09265 0.96282 -1.08368 0.95169 -1.17814 3.05855 3.03679 -1.16432 0.94903 -1.06917 1.01290 3.12626 1.07354 -3.12757 -1.01422 -1.16274 0.90802 3.05167 0.96259 3.03335 -1.10619 2.99482 -1.21760 0.92605</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">-0.00004 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00017 -0.00005 -0.00001 -0.00005 0.00029 -0.00005 -0.00002 0.00008 0.00009 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00008 -0.00008 0.00004 0.00004 -0.00006 -0.00001 0.00024 -0.00023 -0.00001 0.00005 -0.00005 -0.00001 0.00006 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00003 -0.00003 -0.00006 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00065 0.00061 0.00062 0.00046 0.00046 0.00042 0.00055 0.00055 0.00051 0.00054 0.00054 0.00050 0.00244 0.00237 0.00244 -0.00007 -0.00011 -0.00011 0.00018 0.00013 0.00013 0.00019 0.00015 0.00014 -0.00117 -0.00119 -0.00117 -0.00308 -0.00305 -0.00306 0.00028 0.00029 0.00027 0.00011 0.00004 0.00003 0.00013 0.00005 0.00004 0.00012 0.00004 0.00003 -0.00024 -0.00025 -0.00019 -0.00022 -0.00023 -0.00017 -0.00021 -0.00022 -0.00016 0.00002 0.00004 0.00002 0.00006 0.00008 0.00006 0.00007 0.00009 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00017 0.00005 0.00004 -0.00006 0.00026 0.00007 0.00000 -0.00006 -0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00009 0.00000 -0.00005 0.00004 0.00001 0.00006 0.00003 -0.00011 -0.00002 -0.00005 0.00007 -0.00003 -0.00009 -0.00004 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00009 -0.00008 0.00004 -0.00007 -0.00008 0.00003 0.00002 0.00007 -0.00002 -0.00001 0.00001 -0.00005 0.00002 0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00004 0.00004 0.00000 -0.00006 -0.00005 0.00007 0.00002 0.00001 -0.00042 -0.00037 -0.00039 -0.00058 -0.00061 -0.00059 -0.00066 -0.00068 -0.00066 -0.00069 -0.00071 -0.00069 -0.00079 -0.00083 -0.00087 -0.00061 -0.00056 -0.00061 -0.00061 -0.00055 -0.00060 -0.00062 -0.00056 -0.00061 0.00108 0.00103 0.00102 -0.00064 -0.00066 -0.00062 0.00029 0.00033 0.00030 0.00003 0.00012 0.00017 0.00000 0.00009 0.00013 0.00006 0.00015 0.00020 0.00035 0.00037 0.00039 0.00040 0.00042 0.00044 0.00034 0.00036 0.00038 0.00014 0.00011 0.00011 0.00009 0.00006 0.00005 -0.00002 -0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00033 0.00000 0.00002 -0.00011 0.00055 0.00002 -0.00002 0.00002 0.00008 -0.00008 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00030 -0.00020 -0.00012 0.00003 -0.00010 0.00006 0.00003 -0.00008 0.00000 0.00006 -0.00003 0.00002 0.00003 -0.00003 -0.00004 0.00004 -0.00002 0.00009 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 -0.00005 0.00007 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00005 -0.00008 0.00002 0.00006 0.00001 0.00024 0.00024 0.00023 -0.00012 -0.00014 -0.00016 -0.00011 -0.00013 -0.00015 -0.00015 -0.00017 -0.00019 0.00165 0.00153 0.00156 -0.00068 -0.00067 -0.00072 -0.00043 -0.00042 -0.00047 -0.00043 -0.00042 -0.00047 -0.00010 -0.00015 -0.00015 -0.00372 -0.00371 -0.00368 0.00057 0.00062 0.00057 0.00014 0.00016 0.00019 0.00012 0.00014 0.00017 0.00018 0.00020 0.00023 0.00012 0.00012 0.00020 0.00019 0.00019 0.00027 0.00013 0.00014 0.00021 0.00017 0.00015 0.00013 0.00015 0.00013 0.00011 0.00005 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.56367 3.05396 3.06499 3.58296 3.54363 3.05423 3.06301 3.58348 2.79148 2.80755 2.78662 1.87636 2.90795 2.92409 2.08081 2.90144 2.08767 2.09948 2.10034 2.08740 2.09010 2.09045 2.07319 2.07601 2.07424 2.07613 2.07441 2.07335 1.93806 1.87916 1.63533 2.09388 1.92275 1.93951 1.91711 1.89979 1.64250 2.09603 1.91920 1.93516 1.97624 1.97528 1.90548 1.95828 1.88644 1.81140 1.97144 1.91618 1.91303 1.97308 1.90296 1.91799 1.91099 1.88468 1.87142 1.86554 1.91632 1.92774 1.92428 1.90964 1.91968 1.83539 1.91340 1.91740 1.94293 1.92998 1.92291 1.85163 1.84943 1.84677 1.97078 1.96553 1.96706 1.85068 1.84808 1.84927 1.96620 1.97109 1.96592 1.45170 -0.87272 -2.85463 1.09644 -3.08767 -0.99528 3.08644 -1.09766 0.99472 -0.83301 1.26607 -2.92473 1.66035 -0.66708 -2.65162 -3.06630 -0.97364 1.11800 -1.09688 0.99578 3.08741 1.26268 -2.92784 -0.83620 2.82661 0.73939 -1.38061 3.02275 0.93228 -1.18319 -1.02059 1.16453 -3.08822 -1.05277 3.10060 1.05414 3.09277 0.96296 -1.08350 0.95187 -1.17794 3.05878 3.03691 -1.16420 0.94923 -1.06898 1.01310 3.12653 1.07368 -3.12743 -1.01400 -1.16257 0.90817 3.05180 0.96274 3.03348 -1.10607 2.99487 -1.21757 0.92606</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">0.000054 0.000008 0.009500 0.002396</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">-8.309864e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 4 5 5 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 6 7 14 4 8 9 15 12 13 10 23 11 12 16 13 17 18 19 20 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.886 1.6161 1.6219 1.8961 1.8749 1.6162 1.6209 1.8963 1.4771 1.4857 1.4746 0.9929 1.5388 1.5474 1.1011 1.5354 1.1047 1.111 1.1115 1.1046 1.106 1.1062 1.0971 1.0986 1.0976 1.0986 1.0977 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 6 6 7 4 4 4 8 8 9 1 2 10 5 5 5 11 11 12 10 10 10 13 13 17 3 3 3 10 10 19 4 4 4 11 11 21 1 1 1 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 14 7 14 14 8 9 15 9 15 15 12 13 23 11 12 16 12 16 16 13 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">111.0423 107.6673 93.6953 119.9715 110.1663 111.1258 109.8251 108.8614 94.1152 120.0923 109.968 110.8731 113.2286 113.1802 109.1762 112.1977 108.0868 103.7845 112.9538 109.7907 109.6108 113.0473 109.0329 109.8873 109.4926 107.9861 107.2278 106.8904 109.7971 110.4541 110.249 109.4143 109.9884 105.1598 109.6306 109.8578 111.3219 110.5789 110.176 106.0907 105.9656 105.8114 112.9178 112.615 112.7049 106.0351 105.8899 105.9599 112.6536 112.9314 112.638</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 7 14 3 3 3 6 6 6 7 7 7 8 9 15 4 4 4 8 8 8 9 9 9 1 1 1 2 2 2 23 23 23 5 5 5 12 12 12 16 16 16 5 5 5 11 11 11 16 16 16 10 10 10 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">12 12 12 24 25 26 24 25 26 24 25 26 13 13 13 27 28 29 27 28 29 27 28 29 10 19 20 11 21 22 11 12 16 13 17 18 13 17 18 13 17 18 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">83.1629 -50.0172 -163.5715 62.8281 -176.902 -57.016 176.846 -62.8841 57.002 -47.7197 72.5502 -167.5638 95.0361 -38.3088 -152.0164 -175.6472 -55.7472 64.0978 -62.8223 57.0777 176.9227 72.3708 -167.7292 -47.8843 161.9581 42.3725 -79.0944 173.4039 53.6283 -67.5806 -58.5085 66.6869 -176.9747 -60.3276 177.6421 60.3867 177.1956 55.1653 -62.0901 54.5277 -67.5026 175.242 173.9953 -66.7108 54.3754 -61.2587 58.0351 179.1214 61.5095 -179.1967 -58.1104 -66.62 52.026 174.8481 55.1522 173.7981 -63.3798 171.5908 -69.7633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-3.819159"
                                 y3="-0.414724"
                                 z3="0.020167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.710569"
                                 y3="-0.797513"
                                 z3="0.540562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.169867"
                                 y3="-0.138929"
                                 z3="-0.266184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.098737"
                                 y3="-0.312757"
                                 z3="0.395221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.133884"
                                 y3="2.309642"
                                 z3="-1.585357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.445145"
                                 y3="-0.593134"
                                 z3="-1.259114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.249974"
                                 y3="0.647271"
                                 z3="0.889573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.927163"
                                 y3="-1.105981"
                                 z3="1.926876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.500669"
                                 y3="0.221275"
                                 z3="-0.099144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.278559"
                                 y3="1.163513"
                                 z3="-0.834399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.282996"
                                 y3="1.183009"
                                 z3="0.590124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.823421"
                                 y3="1.128073"
                                 z3="-0.848484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.805393"
                                 y3="1.087499"
                                 z3="0.604571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.648125"
                                 y3="-1.916497"
                                 z3="0.867163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.615636"
                                 y3="-2.240717"
                                 z3="-0.417178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.144788"
                                 y3="0.31658"
                                 z3="-1.426414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.145158"
                                 y3="0.315007"
                                 z3="1.145346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.046482"
                                 y3="2.083406"
                                 z3="1.141106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.270023"
                                 y3="1.945234"
                                 z3="-0.252529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.205007"
                                 y3="1.164306"
                                 z3="-1.8879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.274154"
                                 y3="1.662582"
                                 z3="-0.220684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.22309"
                                 y3="1.399576"
                                 z3="1.579391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.045005"
                                 y3="3.141407"
                                 z3="-1.104934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.022209"
                                 y3="-1.879284"
                                 z3="1.903498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.17545"
                                 y3="-2.754563"
                                 z3="0.3826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.596086"
                                 y3="-2.244753"
                                 z3="0.950315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.90966"
                                 y3="-3.149297"
                                 z3="0.132034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.595378"
                                 y3="-2.439629"
                                 z3="-0.790201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.251652"
                                 y3="-2.207505"
                                 z3="-1.316825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.18999999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9078268 0.1744889 0.1600829</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="194">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">0.74093 1.22756 0.97444 1.00722 1.18698 0.28158 1.79762 1.80076 1.80099 0.20895 0.20773 0.20749 0.71568 0.76276 0.76143 0.42226 0.36751 0.25881 0.74093 1.22756 0.97443 1.00730 1.18493 0.28568 1.79768 1.80062 1.80101 0.20883 0.20783 0.20748 0.71739 0.76002 0.76192 0.41129 0.36982 0.26586 1.13241 0.85930 0.93664 0.96019 1.01922 1.11401 1.29031 0.34316 0.35909 0.48084 1.13241 0.85930 0.93710 0.95762 1.02938 1.06203 1.33220 0.35503 0.31637 0.51570 1.13229 0.85953 0.94378 0.89592 1.30963 0.96674 1.18831 0.51560 0.17953 0.42801 1.13254 0.85902 0.96063 1.01188 1.15762 1.24898 1.00681 0.40453 0.46550 0.29299 1.13253 0.85904 0.95912 1.01410 1.18817 1.08531 1.14083 0.43198 0.35121 0.39404 1.13254 0.85902 0.96103 1.00759 1.19962 1.23600 0.97712 0.43787 0.45944 0.26732 1.13253 0.85905 0.95865 1.01811 1.13328 1.09032 1.19127 0.39244 0.35459 0.42708 1.17444 0.81405 0.74644 0.53337 0.86737 0.80558 0.87506 0.04719 0.09706 0.11780 1.17426 0.81417 0.72635 0.62250 0.86023 0.93681 0.88493 0.04607 0.25460 0.11217 1.17441 0.81410 0.74953 0.63060 0.90396 0.75385 0.94030 0.08693 0.06015 0.17437 1.17439 0.81419 0.74638 0.62870 0.91360 0.69963 0.98324 0.08588 0.01154 0.20255 1.17403 0.81432 0.73014 0.78733 0.99230 0.87080 0.95197 0.22765 0.11217 0.18092 1.17403 0.81431 0.73063 0.78486 0.99171 0.88008 0.94141 0.22831 0.12210 0.17194 0.50977 0.24249 0.50104 0.24683 0.51064 0.28038 0.51245 0.26861 0.51094 0.22993 0.50765 0.23986 0.51539 0.25110 0.49422 0.17294 0.49534 0.21059 0.49545 0.21027 0.49338 0.19294 0.49622 0.21110 0.49421 0.19582 0.49553 0.21051</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6066 -3.7114 0.5568</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8017</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.5133 -83.7693 -116.1007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1807 -17.0184 3.1966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0522 27.6918 -4.6396 0.1807 -17.0184 3.1966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.1013 19.0881 -23.6106 6.1267 -92.0103 -14.2429 -8.1142 5.4044 -3.8480 51.1532</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7439.7224 -865.4994 -641.7024 149.6597 -529.8010 108.8755 115.8212 -288.6095 158.4044 -1072.5665 -1344.3915 -297.5339 19.2805 -101.6189 79.0294</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="S"
                                 id="a1"
                                 x3="-4.090756"
                                 y3="-0.29487"
                                 z3="-0.146575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.976996"
                                 y3="-0.686975"
                                 z3="0.593189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.224495"
                                 y3="-0.3504"
                                 z3="-0.412905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.1180"
                                 y3="-0.448154"
                                 z3="0.54398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.411026"
                                 y3="2.002003"
                                 z3="-1.574713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.881072"
                                 y3="-0.751182"
                                 z3="-1.480335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.445119"
                                 y3="1.121001"
                                 z3="0.560769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.407672"
                                 y3="-1.347134"
                                 z3="2.004169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.693803"
                                 y3="0.673147"
                                 z3="0.079843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.168901"
                                 y3="0.883562"
                                 z3="-0.80838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.181114"
                                 y3="0.960923"
                                 z3="0.688117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.693642"
                                 y3="0.860763"
                                 z3="-1.071112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.692361"
                                 y3="0.914639"
                                 z3="0.955125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.07559"
                                 y3="-1.706347"
                                 z3="1.119373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9806"
                                 y3="-2.007651"
                                 z3="-0.767589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.296355"
                                 y3="-0.009204"
                                 z3="-1.254412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.312443"
                                 y3="0.126082"
                                 z3="1.217171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.214927"
                                 y3="1.90455"
                                 z3="1.120586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.172278"
                                 y3="1.765318"
                                 z3="-0.637478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.878129"
                                 y3="0.820936"
                                 z3="-2.159484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.230572"
                                 y3="1.669713"
                                 z3="0.352248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.901956"
                                 y3="1.065241"
                                 z3="2.030823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.078614"
                                 y3="2.860026"
                                 z3="-1.201607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.47832"
                                 y3="-1.348121"
                                 z3="1.967041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.126658"
                                 y3="-1.887323"
                                 z3="1.382769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.613549"
                                 y3="-2.561106"
                                 z3="0.608762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.018832"
                                 y3="-2.357877"
                                 z3="-0.847835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.29457"
                                 y3="-2.793412"
                                 z3="-0.425621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.627507"
                                 y3="-1.505053"
                                 z3="-1.676717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.18999999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.111080 0.000000 1.885987 6.291581 0.000000 6.248921 1.874919 4.447746 0.000000 5.251785 4.964529 3.718813 3.661406 0.000000 1.616087 9.097747 2.890923 7.292235 5.966175 0.000000 1.621912 8.614050 2.836236 6.748116 5.377601 2.803789 0.000000 8.829282 1.616217 7.128910 2.860579 6.324420 9.938697 9.303064 0.000000 8.840634 1.620884 7.010941 2.847367 4.779707 9.805157 9.162520 2.804716 0.000000 4.148209 4.649671 2.429924 2.971912 1.474616 5.032740 4.496331 5.816481 4.947637 0.000000 4.530188 4.139239 2.952757 2.399542 2.501421 5.767081 4.630753 4.992285 4.562585 1.538831 0.000000 2.817164 6.109135 1.477145 4.341705 2.446563 3.595211 3.209577 7.180403 6.493024 1.547380 2.572864 0.000000 6.010083 2.813489 4.337464 1.485737 3.037147 7.205307 6.153598 3.686329 3.135776 2.564218 1.535351 3.946335 0.000000 1.896080 8.133888 2.759170 6.346234 6.414022 2.884376 2.905595 8.536839 9.145757 5.068143 5.041809 4.130611 6.337649 0.000000 8.274423 1.896289 6.432378 2.760710 5.428686 8.978639 9.085469 2.881200 2.900599 5.057582 5.036627 6.365293 4.091890 8.279711 0.000000 4.533834 4.173742 2.679409 2.597168 2.039778 5.235201 5.201329 5.413994 4.645793 1.101107 2.174361 2.179571 2.772070 5.256335 4.219532 0.000000 4.038892 4.410182 2.557367 2.586502 3.440510 5.377593 4.301132 5.006917 5.162877 2.167312 1.104743 2.771950 2.170192 4.186721 5.188672 2.549052 0.000000 4.633054 4.956447 3.387441 3.363070 2.768746 5.965787 4.338417 5.720366 5.166733 2.182990 1.110994 2.842469 2.155238 5.286141 6.039285 3.092649 1.783756 0.000000 2.857607 6.733636 2.128245 4.970089 2.758241 3.792196 2.648914 7.743474 6.989311 2.195500 2.818281 1.111464 4.265615 4.331464 7.218735 3.102207 3.096095 2.634653 0.000000 3.192577 6.643305 2.131323 4.988824 2.641422 3.456944 3.752233 7.845243 6.944547 2.179648 3.516947 1.104616 4.738985 4.686886 6.653044 2.497333 3.786291 3.833969 1.815182 0.000000 6.638343 2.943132 4.951155 2.129505 2.671019 7.732695 6.701449 4.070623 2.671115 2.778950 2.194418 4.252036 1.106014 7.194020 4.223699 3.023460 3.098034 2.574093 4.513733 4.889851 0.000000 6.519475 3.072921 5.000344 2.132544 4.012516 7.850929 6.515330 3.478344 3.428480 3.518882 2.185186 4.753119 1.106226 6.651578 4.646992 3.811188 2.539215 2.452379 4.920296 5.648664 1.814108 0.000000 5.333864 5.567754 4.029044 4.260308 0.992929 6.141417 5.156970 6.835052 5.265408 2.030345 2.681073 2.674878 3.322680 6.595158 6.253650 2.877964 3.671221 2.528178 2.565763 2.984000 2.908992 4.122430 0.000000 2.439628 7.609620 2.869088 5.844129 6.236534 3.769410 3.001477 7.886079 8.627319 4.861648 4.512071 4.158679 5.734108 1.097086 7.971742 5.139906 3.571883 4.684664 4.264125 4.928856 6.656299 5.897096 6.356147 0.000000 2.438830 9.216333 3.742877 7.433697 7.385087 3.090064 3.192208 9.569816 10.232061 6.087552 6.063620 5.035782 7.384639 1.098578 9.358454 6.315942 5.220908 6.210647 5.113858 5.516807 8.236705 7.651079 7.504077 1.830063 0.000000 2.435997 7.818503 2.803657 6.108962 6.464266 3.040850 3.775145 8.231699 8.930412 5.073424 5.177881 4.268162 6.352437 1.097642 7.737685 5.027025 4.299819 5.635128 4.727401 4.702454 7.219375 6.752292 6.804276 1.826073 1.828269 0.000000 9.366555 2.440058 7.528938 3.741526 6.385044 10.049360 10.181018 3.086915 3.186430 6.117275 6.064412 7.447604 5.002543 9.327535 1.098646 5.289930 6.233522 7.031017 8.291987 7.706708 5.043419 5.451543 7.194263 9.008036 10.398460 8.756768 0.000000 7.801514 2.437367 6.035606 2.797262 5.712376 8.492600 8.729168 3.038848 3.772317 5.065794 5.002904 6.217066 4.268861 7.608414 1.097725 4.174686 4.922678 6.064501 7.121329 6.544204 4.653671 4.781495 6.550258 7.327054 8.660736 6.988993 1.827850 0.000000 7.960996 2.438005 6.097243 2.885679 4.759790 8.544168 8.778940 3.765968 2.994503 4.568611 4.852948 5.854782 4.065255 8.197337 1.097175 3.675932 5.153485 5.849324 6.738906 5.996276 4.018366 4.830093 5.645731 7.987138 9.281271 7.666261 1.830339 1.826460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9391037 0.1510648 0.1435795</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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 6675 LenP2D= 20489.</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= 194 RedAO= T EigKep= 4.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29.</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">-1557.27345209415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.29384446793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020392373779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.88094849368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587104025746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80689075001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074057743672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.10841791624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301527166239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.15779390100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049375984760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16082994442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003036043415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16182058718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000990642763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16188792948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067342301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16189140080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003471314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185879066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032610134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185894925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185888148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185910234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185910937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185911047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185911064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.16185911061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1558.16185911</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.555948902172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.451308107351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.951453940027e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">-2.38667302e-01 -1.46018967e+00 2.19070062e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086117762 -0.072622246 0.036516534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078920662 -0.056615121 -0.061886160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050905961 -0.018012908 0.004660550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056334824 -0.012263023 -0.013233707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013926689 0.012716451 -0.022043567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.091517891 -0.027465021 -0.176524150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064169276 0.142874171 0.121286689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033338179 -0.045548799 0.189701730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.113170538 0.135569334 -0.088329142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008343158 -0.007255033 0.000617837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003824688 -0.012337939 0.005913782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006336279 0.004997781 -0.012478267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357117 0.016082770 0.002737193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013022788 -0.074636793 0.041602124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009441198 -0.070195275 -0.047673979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006928338 0.002487019 0.008714698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004499647 0.004708121 -0.002008973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356197 0.004293794 -0.002377997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060357 0.004583367 0.000735672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153458 0.003645323 0.000101420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726694 0.003497700 0.004214944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349133 0.003606861 0.000559461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466612 0.009516037 0.006951444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002279797 0.009570235 -0.002859300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808638 0.007610375 -0.006393045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511958 0.008187593 -0.004829390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002006610 0.006473899 0.007402048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228482 0.007395590 0.005190624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312160 0.009135736 0.003730929</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.189701730</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.048998193</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">-1558.32899532165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903643610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041114447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903258996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003846141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903697708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004387120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903702603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903708725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903710832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903710958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903710959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903710966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32903710966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1558.32903711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.552884476877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.297217871447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877184507047e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-88.324597 -88.319228 -18.816435 -18.809937 -18.796256 -18.795480 -18.789206 -18.787822 -18.782633 -9.974938 -9.974760 -9.968370 -9.967912 -9.963683 -9.923385 -7.915658 -7.910152 -5.935376 -5.934143 -5.932759 -5.929852 -5.928689 -5.927254 -1.010215 -1.004227 -0.952285 -0.931630 -0.925664 -0.909317 -0.902624 -0.748507 -0.741965 -0.723051 -0.671770 -0.616260 -0.602724 -0.578130 -0.551326 -0.494869 -0.487554 -0.463502 -0.456684 -0.452757 -0.451523 -0.444738 -0.442821 -0.432335 -0.421715 -0.417162 -0.408133 -0.401502 -0.398940 -0.371998 -0.364327 -0.362481 -0.341087 -0.327945 -0.297896 -0.281558 -0.275217 -0.274450 -0.273321 -0.267500 -0.265886 -0.265126 -0.259497 -0.253502 -0.246392 -0.242858 -0.135488 -0.126077 -0.076011 -0.067664 -0.027660 -0.021721 0.003065 0.009307 0.013007 0.051183 0.061031 0.078413 0.086104 0.095811 0.103599 0.114502 0.124189 0.127467 0.133268 0.134081 0.137420 0.143286 0.153459 0.167510 0.182630 0.189091 0.205571 0.209498 0.212959 0.215313 0.218427 0.228209 0.229822 0.235561 0.271106 0.280470 0.295132 0.312638 0.320032 0.358483 0.367782 0.372503 0.391625 0.413006 0.430975 0.437600 0.456923 0.479516 0.495660 0.537625 0.557332 0.572108 0.588269 0.603892 0.609273 0.619306 0.635914 0.640899 0.647589 0.670553 0.676176 0.716547 0.724336 0.728591 0.737665 0.749605 0.753840 0.769166 0.774719 0.798926 0.806081 0.828717 0.835305 0.850553 0.854715 0.890134 0.908762 0.947019 0.956339 0.967497 1.002967 1.013358 1.025301 1.027041 1.040447 1.050608 1.069091 1.075747 1.090870 1.112360 1.123560 1.178862 1.184619 1.224727 1.339344 1.347895 1.364783 1.413570 1.416567 1.611597 1.642086 1.663295 5.015408 5.023094 5.030413 5.037819 5.097951 5.106395 7.195844 7.206628 22.433662 22.484122 22.490182 22.534826 22.577133 22.635799 41.374109 41.376103 41.383211 41.390874 41.457654 41.466798 41.478750 191.413251 191.423928</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">121.098377 121.098418 29.118753 29.118797 29.118973 29.118706 29.118924 29.118750 29.118631 15.953768 15.959819 15.953793 15.958062 15.959034 15.956223 18.406910 18.407126 17.469759 17.475142 17.476664 17.469961 17.475312 17.476888 2.579021 2.578202 2.488688 2.696151 2.672956 2.876313 2.875330 1.864392 1.859788 1.699413 1.690546 2.313762 2.549827 1.958044 1.624186 1.768836 1.740233 1.827879 1.623409 1.843234 1.527672 1.587671 1.347899 1.381759 1.201278 1.460573 1.901792 2.022507 1.751480 1.668005 1.801279 1.754281 1.787225 1.602485 2.115895 2.265261 2.193504 2.246335 2.181759 2.319287 2.226963 2.167579 2.312170 2.402482 2.345202 2.312899 3.389151 3.404255 3.015270 3.006805 2.639443 2.635014 2.886266 2.899447 1.766700 1.616329 1.399355 1.492556 1.398592 1.656168 1.499173 1.367366 1.524235 1.172509 1.255694 1.206590 1.256330 1.366209 1.542763 1.336035 1.542238 1.568612 1.803770 1.345286 1.376572 1.432660 1.349000 1.521180 1.404221 1.451481 1.417510 1.890418 1.636467 1.529349 2.157338 1.929829 1.959918 2.110833 2.527176 2.020005 2.256008 2.525209 2.545294 2.845970 2.773439 2.420995 2.623749 2.536893 2.516364 2.466802 2.503378 2.544991 2.442484 2.487209 2.495540 2.654968 2.651138 2.540605 2.729013 2.625349 2.687949 2.615678 2.664162 2.654119 2.721744 2.787918 2.865890 2.897055 2.816484 3.094864 2.915117 2.899428 3.023098 2.995048 2.922999 3.018952 2.730058 2.830723 2.834260 2.678231 2.722257 2.705465 2.889265 2.843052 2.827716 2.653662 2.643858 2.979600 3.055125 3.092886 4.760790 4.714468 3.039347 4.650696 4.703396 4.998144 5.002874 4.920735 13.845394 13.849307 13.874205 13.874435 13.807610 13.802585 29.675368 29.674646 57.412947 57.395159 57.395239 57.403457 57.389215 57.376749 105.857692 105.858361 105.857045 105.857035 105.850095 105.848131 105.849380 495.187891 495.193875</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.552884476877D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6656.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T17:35:18.000+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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S O O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.269316 1.269405 -0.495178 -0.497147 -0.419341 -0.540516 -0.556337 -0.537559 -0.557309 -0.078363 -0.432101 -0.288204 -0.260096 -0.841610 -0.839382 0.247743 0.252129 0.208985 0.218937 0.259126 0.252492 0.233511 0.332842 0.294074 0.294281 0.313680 0.292681 0.309978 0.293962</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="64">-18.79548 -18.78921 -18.78782 -18.78263 -9.97494 -9.97476 -9.96837 -9.96791 -9.96368 -9.92339 -7.91566 -7.91015 -5.93538 -5.93414 -5.93276 -5.92985 -5.92869 -5.92725 -1.01021 -1.00423 -0.95229 -0.93163 -0.92566 -0.90932 -0.90262 -0.74851 -0.74197 -0.72305 -0.67177 -0.61626 -0.60272 -0.57813 -0.55133 -0.49487 -0.48755 -0.46350 -0.45668 -0.45276 -0.45152 -0.44474 -0.44282 -0.43234 -0.42172 -0.41716 -0.40813 -0.40150 -0.39894 -0.37200 -0.36433 -0.36248 -0.34109 -0.32794 -0.29790 -0.28156 -0.27522 -0.27445 -0.27332 -0.26750 -0.26589 -0.26513 -0.25950 -0.25350 -0.24639 -0.24286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.13549 -0.12608 -0.07601 -0.06766 -0.02766 -0.02172 0.00306 0.00931 0.01301 0.05118 0.06103 0.07841 0.08610 0.09581 0.10360 0.11450 0.12419 0.12747 0.13327 0.13408 0.13742 0.14329 0.15346 0.16751 0.18263 0.18909 0.20557 0.20950 0.21296 0.21531 0.21843 0.22821 0.22982 0.23556 0.27111 0.28047 0.29513 0.31264 0.32003 0.35848 0.36778 0.37250 0.39163 0.41301 0.43097 0.43760 0.45692 0.47952 0.49566 0.53762 0.55733 0.57211 0.58827 0.60389 0.60927 0.61931 0.63591 0.64090 0.64759 0.67055 0.67618 0.71655 0.72434 0.72859 0.73767 0.74961 0.75384 0.76917 0.77472 0.79893 0.80608 0.82872 0.83530 0.85055 0.85471 0.89013 0.90876 0.94702 0.95634 0.96750 1.00297 1.01336 1.02530 1.02704 1.04045 1.05061 1.06909 1.07575 1.09087 1.11236 1.12356 1.17886 1.18462 1.22473 1.33934 1.34789 1.36478 1.41357 1.41657 1.61160 1.64209 1.66330 5.01541 5.02309 5.03041 5.03782 5.09795 5.10639 7.19584 7.20663 22.43366 22.48412 22.49018 22.53483 22.57713 22.63580 41.37411 41.37610 41.38321 41.39087 41.45765 41.46680 41.47875 191.41325 191.42393</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-88.32460 -88.31923 -18.81644 -18.80994 -18.79626 -18.79548 -18.78921 -18.78782 -18.78263 -9.97494 -9.97476 -9.96837 -9.96791 -9.96368 -9.92339 -7.91566 -7.91015 -5.93538 -5.93414 -5.93276 -5.92985 -5.92869 -5.92725 -1.01021 -1.00423 -0.95229 -0.93163 -0.92566 -0.90932 -0.90262 -0.74851 -0.74197 -0.72305 -0.67177 -0.61626 -0.60272 -0.57813 -0.55133 -0.49487 -0.48755 -0.46350 -0.45668 -0.45276 -0.45152 -0.44474 -0.44282 -0.43234 -0.42172 -0.41716 -0.40813 -0.40150 -0.39894 -0.37200 -0.36433 -0.36248 -0.34109 -0.32794 -0.29790 -0.28156 -0.27522 -0.27445 -0.27332 -0.26750 -0.26589 -0.26513 -0.25950 -0.25350 -0.24639 -0.24286 -0.13549 -0.12608 -0.07601 -0.06766 -0.02766 -0.02172 0.00306 0.00931 0.01301 0.05118 0.06103 0.07841 0.08610 0.09581 0.10360 0.11450 0.12419 0.12747 0.13327 0.13408 0.13742 0.14329 0.15346 0.16751 0.18263 0.18909 0.20557 0.20950 0.21296 0.21531 0.21843 0.22821 0.22982 0.23556 0.27111 0.28047 0.29513 0.31264 0.32003 0.35848 0.36778 0.37250 0.39163 0.41301 0.43097 0.43760 0.45692 0.47952 0.49566 0.53762 0.55733 0.57211 0.58827 0.60389 0.60927 0.61931 0.63591 0.64090 0.64759 0.67055 0.67618 0.71655 0.72434 0.72859 0.73767 0.74961 0.75384 0.76917 0.77472 0.79893 0.80608 0.82872 0.83530 0.85055 0.85471 0.89013 0.90876 0.94702 0.95634 0.96750 1.00297 1.01336 1.02530 1.02704 1.04045 1.05061 1.06909 1.07575 1.09087 1.11236 1.12356 1.17886 1.18462 1.22473 1.33934 1.34789 1.36478 1.41357 1.41657 1.61160 1.64209 1.66330 5.01541 5.02309 5.03041 5.03782 5.09795 5.10639 7.19584 7.20663 22.43366 22.48412 22.49018 22.53483 22.57713 22.63580 41.37411 41.37610 41.38321 41.39087 41.45765 41.46680 41.47875 191.41325 191.42393</array>
                        <matrix cols="194"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="194">0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 0.00001 -0.00014 0.00003 0.00000 0.00000 0.00000 0.02253 -0.00022 -0.00217 -0.00427 -0.00008 0.00017 0.00000 0.01045 -0.00572 0.00201 -0.00371 0.01402 -0.01402 0.00801 0.00241 0.00457 -0.00099 0.00350 0.00221 0.00162 -0.00035 0.00128 0.00216 0.00112 0.00102 0.00108 0.00023 0.00001 -0.00008 -0.00056 0.00072 0.00182 -0.00248 -0.00072 0.00099 0.00013 0.00018 -0.00018 -0.00082 0.00010 0.00010 -0.00004 0.00005 0.00031 0.00007 0.00127 0.01722 0.00003 0.01171 0.00012 -0.00115 0.00009 0.00021 -0.00014 0.00243 -0.00158 0.00364 0.00059 -0.00039 0.00024 -0.00069 -0.00049 -0.00188 -0.00078 -0.00110 -0.00011 0.00005 0.00126 -0.00188 -0.00153 -0.00132 0.00077 -0.00153 0.00001 0.00152 0.00069 0.00059 -0.00226 0.00089 0.00078 -0.00254 -0.00238 0.00241 -0.00176 0.00309 -0.00386 -0.00734 0.00327 0.00183 -0.00389 0.00462 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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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">0.74109 1.22730 0.97806 1.00537 1.17514 0.51175 1.79557 1.79702 1.79703 0.21028 0.20869 0.20867 0.66575 0.70436 0.70456 0.48542 0.36548 0.36505 0.74109 1.22731 0.97799 1.00543 1.17374 0.51038 1.79546 1.79712 1.79707 0.21026 0.20870 0.20861 0.66494 0.70511 0.70582 0.48281 0.36550 0.35988 1.13268 0.85909 0.96213 0.96517 0.91919 1.11547 1.27511 0.34323 0.38020 0.47105 1.13269 0.85909 0.96216 0.96751 0.92191 1.07500 1.31202 0.35335 0.34549 0.49934 1.13239 0.85944 0.94971 0.91474 1.25129 0.96036 1.21557 0.48785 0.19568 0.46022 1.13290 0.85886 0.98471 1.01760 1.08176 1.20863 0.96019 0.42016 0.48277 0.35307 1.13289 0.85888 0.98268 1.01960 1.17316 0.93113 1.14793 0.47442 0.33761 0.46416 1.13290 0.85886 0.98395 1.01689 1.15773 1.16031 0.93457 0.46033 0.46234 0.33792 1.13289 0.85887 0.98285 1.02108 1.10697 0.94753 1.19799 0.44021 0.34576 0.48537 1.17447 0.81406 0.74596 0.54216 0.85504 0.81952 0.86201 0.04459 0.12726 0.09128 1.17427 0.81419 0.72729 0.62433 0.86254 0.93279 0.87851 0.06430 0.24101 0.10650 1.17444 0.81412 0.74886 0.63617 0.86812 0.78572 0.92930 0.06566 0.08763 0.17865 1.17442 0.81418 0.74579 0.63345 0.88597 0.73759 0.95729 0.07809 0.04159 0.18586 1.17431 0.81424 0.74019 0.79329 0.98203 0.84015 0.86816 0.21245 0.14476 0.15809 1.17431 0.81424 0.74012 0.79203 0.98069 0.85940 0.85030 0.21530 0.15685 0.14714 0.51529 0.22468 0.50659 0.24566 0.50810 0.28634 0.50859 0.27693 0.51230 0.23576 0.50745 0.24359 0.51439 0.25905 0.48842 0.17999 0.50001 0.21361 0.50014 0.21467 0.49921 0.20714 0.50046 0.21598 0.49963 0.21080 0.49983 0.21099</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S O O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.053410 1.062777 -0.423335 -0.428558 -0.427243 -0.500643 -0.522462 -0.505804 -0.519523 -0.076354 -0.425725 -0.288675 -0.254222 -0.727648 -0.730389 0.260031 0.247757 0.205567 0.214482 0.251931 0.248960 0.226556 0.331587 0.286380 0.285191 0.293646 0.283559 0.289568 0.289181</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">-4.37368129e-01 -1.11409305e+00 2.61563062e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1117 -2.8317 0.6648</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1139</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.4288 -93.5538 -112.6893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4600 -25.3107 2.9892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.8715 20.0035 0.8680 0.4600 -25.3107 2.9892</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.8067 30.2311 -14.4942 3.8371 -100.2505 -7.6027 -14.2257 13.0378 -10.4619 62.1203</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8388.5915 -785.3357 -740.6477 157.6573 -919.9502 136.1029 87.0150 -372.2082 127.4385 -1343.4939 -1536.9264 -291.2010 27.3133 -146.0087 77.9669</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">-1558.3290371</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.264E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.255E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.5174614,14.8721197,0.6453417,0.3420189,-18.8178492,2.2224178</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14O7S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4373681 -1.1140931 0.2615631</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.09075598"
                        y3="-0.29487013"
                        z3="-0.14657455">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043965 -0.000014163 0.000008957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045787 0.000008015 -0.000015281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021773 0.000001414 0.000013831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000064763 0.000014297 0.000002530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000757 0.000013852 -0.000016281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000309 -0.000003098 -0.000011549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010280 0.000004565 -0.000001905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009995 -0.000003708 0.000011032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000130 0.000008179 0.000006827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015215 -0.000013099 0.000016646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005066 0.000008809 -0.000025021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000486 0.000001889 -0.000006574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007657 -0.000013395 0.000000510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002169 -0.000010481 0.000003267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013404 -0.000012979 -0.000005523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000607 -0.000008435 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001192 -0.000003297 0.000005832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004447 -0.000004382 0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000775 -0.000005510 -0.000004226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001413 -0.000000608 0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006604 0.000003913 0.000004207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002253 0.000006368 -0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001130 -0.000003775 0.000003328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000990 0.000003105 -0.000004074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001566 0.000000752 -0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000913 0.000001311 -0.000004434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001521 0.000006993 0.000003290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003266 0.000007524 0.000008256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002951 0.000005943 0.000006048</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="3.97699621"
                        y3="-0.68697459"
                        z3="0.5931885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2244946"
                        y3="-0.35040045"
                        z3="-0.41290497"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.11800032"
                        y3="-0.44815397"
                        z3="0.54397955"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.41102614"
                        y3="2.00200335"
                        z3="-1.57471334"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.88107223"
                        y3="-0.75118192"
                        z3="-1.48033549"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.44511905"
                        y3="1.12100079"
                        z3="0.56076913"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.40767174"
                        y3="-1.34713368"
                        z3="2.0041687"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.69380334"
                        y3="0.67314672"
                        z3="0.07984325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.16890099"
                        y3="0.88356169"
                        z3="-0.80838042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18111392"
                        y3="0.96092324"
                        z3="0.68811699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.69364232"
                        y3="0.86076313"
                        z3="-1.07111196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.69236112"
                        y3="0.91463911"
                        z3="0.95512527"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.07558971"
                        y3="-1.70634657"
                        z3="1.11937305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.98060045"
                        y3="-2.00765073"
                        z3="-0.76758893"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.29635519"
                        y3="-0.0092035"
                        z3="-1.25441249"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31244347"
                        y3="0.12608213"
                        z3="1.21717133"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.21492723"
                        y3="1.9045496"
                        z3="1.12058584"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.17227804"
                        y3="1.76531842"
                        z3="-0.63747752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.87812945"
                        y3="0.82093634"
                        z3="-2.15948437"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.23057183"
                        y3="1.66971272"
                        z3="0.35224807"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.90195566"
                        y3="1.06524091"
                        z3="2.03082302"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07861408"
                        y3="2.86002556"
                        z3="-1.20160733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47831952"
                        y3="-1.34812053"
                        z3="1.96704074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.12665769"
                        y3="-1.8873229"
                        z3="1.38276904"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6135493"
                        y3="-2.56110555"
                        z3="0.60876198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.01883193"
                        y3="-2.35787697"
                        z3="-0.84783476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.29456974"
                        y3="-2.79341193"
                        z3="-0.42562111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.62750691"
                        y3="-1.50505327"
                        z3="-1.67671721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.18999999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14O7S2)]</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="S"
                        id="a1"
                        x3="-4.09076"
                        y3="-0.29487"
                        z3="-0.14658"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.9770"
                        y3="-0.68698"
                        z3="0.59319"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2245"
                        y3="-0.3504"
                        z3="-0.41291"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.1180"
                        y3="-0.44815"
                        z3="0.54398"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.41103"
                        y3="2.0020"
                        z3="-1.57471"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.88107"
                        y3="-0.75118"
                        z3="-1.48034"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.44512"
                        y3="1.1210"
                        z3="0.56077"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.40767"
                        y3="-1.34713"
                        z3="2.00417"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.6938"
                        y3="0.67315"
                        z3="0.07984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1689"
                        y3="0.88356"
                        z3="-0.80838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18111"
                        y3="0.96092"
                        z3="0.68812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.69364"
                        y3="0.86076"
                        z3="-1.07111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.69236"
                        y3="0.91464"
                        z3="0.95513"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.07559"
                        y3="-1.70635"
                        z3="1.11937"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9806"
                        y3="-2.00765"
                        z3="-0.76759"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.29636"
                        y3="-0.0092"
                        z3="-1.25441"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31244"
                        y3="0.12608"
                        z3="1.21717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.21493"
                        y3="1.90455"
                        z3="1.12059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.17228"
                        y3="1.76532"
                        z3="-0.63748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.87813"
                        y3="0.82094"
                        z3="-2.15948"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.23057"
                        y3="1.66971"
                        z3="0.35225"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.90196"
                        y3="1.06524"
                        z3="2.03082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07861"
                        y3="2.86003"
                        z3="-1.20161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47832"
                        y3="-1.34812"
                        z3="1.96704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.12666"
                        y3="-1.88732"
                        z3="1.38277"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.61355"
                        y3="-2.56111"
                        z3="0.60876"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.01883"
                        y3="-2.35788"
                        z3="-0.84784"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.29457"
                        y3="-2.79341"
                        z3="-0.42562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.62751"
                        y3="-1.50505"
                        z3="-1.67672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C6H14O7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.18999999999994</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/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/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-19610.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=000256108-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000161 0.000042 0.104813 0.031699</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.222921e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1308.8198661460</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="S"
                                 id="a1"
                                 x3="-4.090756"
                                 y3="-0.29487"
                                 z3="-0.146575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.976996"
                                 y3="-0.686975"
                                 z3="0.593189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.224495"
                                 y3="-0.3504"
                                 z3="-0.412905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.1180"
                                 y3="-0.448154"
                                 z3="0.54398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.411026"
                                 y3="2.002003"
                                 z3="-1.574713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.881072"
                                 y3="-0.751182"
                                 z3="-1.480335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.445119"
                                 y3="1.121001"
                                 z3="0.560769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.407672"
                                 y3="-1.347134"
                                 z3="2.004169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.693803"
                                 y3="0.673147"
                                 z3="0.079843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.168901"
                                 y3="0.883562"
                                 z3="-0.80838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.181114"
                                 y3="0.960923"
                                 z3="0.688117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.693642"
                                 y3="0.860763"
                                 z3="-1.071112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.692361"
                                 y3="0.914639"
                                 z3="0.955125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.07559"
                                 y3="-1.706347"
                                 z3="1.119373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9806"
                                 y3="-2.007651"
                                 z3="-0.767589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.296355"
                                 y3="-0.009204"
                                 z3="-1.254412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.312443"
                                 y3="0.126082"
                                 z3="1.217171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.214927"
                                 y3="1.90455"
                                 z3="1.120586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.172278"
                                 y3="1.765318"
                                 z3="-0.637478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.878129"
                                 y3="0.820936"
                                 z3="-2.159484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.230572"
                                 y3="1.669713"
                                 z3="0.352248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.901956"
                                 y3="1.065241"
                                 z3="2.030823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.078614"
                                 y3="2.860026"
                                 z3="-1.201607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.47832"
                                 y3="-1.348121"
                                 z3="1.967041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.126658"
                                 y3="-1.887323"
                                 z3="1.382769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.613549"
                                 y3="-2.561106"
                                 z3="0.608762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.018832"
                                 y3="-2.357877"
                                 z3="-0.847835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.29457"
                                 y3="-2.793412"
                                 z3="-0.425621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.627507"
                                 y3="-1.505053"
                                 z3="-1.676717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.18999999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.111080 0.000000 1.885987 6.291582 0.000000 6.248921 1.874919 4.447746 0.000000 5.251785 4.964529 3.718813 3.661405 0.000000 1.616087 9.097747 2.890923 7.292235 5.966174 0.000000 1.621912 8.614050 2.836236 6.748115 5.377601 2.803788 0.000000 8.829283 1.616217 7.128910 2.860579 6.324420 9.938697 9.303064 0.000000 8.840633 1.620885 7.010941 2.847367 4.779706 9.805157 9.162519 2.804717 0.000000 4.148209 4.649671 2.429924 2.971912 1.474616 5.032740 4.496330 5.816481 4.947636 0.000000 4.530188 4.139239 2.952757 2.399542 2.501421 5.767080 4.630753 4.992285 4.562584 1.538830 0.000000 2.817164 6.109135 1.477145 4.341705 2.446563 3.595211 3.209577 7.180404 6.493023 1.547379 2.572864 0.000000 6.010083 2.813489 4.337464 1.485737 3.037147 7.205307 6.153598 3.686329 3.135776 2.564218 1.535351 3.946334 0.000000 1.896081 8.133888 2.759170 6.346234 6.414022 2.884376 2.905596 8.536840 9.145757 5.068144 5.041809 4.130612 6.337650 0.000000 8.274422 1.896290 6.432378 2.760711 5.428686 8.978639 9.085469 2.881200 2.900599 5.057582 5.036626 6.365292 4.091890 8.279711 0.000000 4.533834 4.173742 2.679409 2.597168 2.039778 5.235200 5.201329 5.413994 4.645793 1.101108 2.174361 2.179571 2.772070 5.256335 4.219532 0.000000 4.038893 4.410182 2.557367 2.586501 3.440509 5.377593 4.301132 5.006917 5.162877 2.167311 1.104743 2.771950 2.170191 4.186721 5.188671 2.549051 0.000000 4.633055 4.956447 3.387441 3.363070 2.768745 5.965787 4.338418 5.720366 5.166733 2.182990 1.110995 2.842469 2.155237 5.286142 6.039285 3.092649 1.783756 0.000000 2.857607 6.733636 2.128244 4.970089 2.758240 3.792195 2.648914 7.743475 6.989310 2.195500 2.818281 1.111463 4.265615 4.331464 7.218735 3.102206 3.096095 2.634653 0.000000 3.192576 6.643304 2.131323 4.988823 2.641421 3.456944 3.752233 7.845242 6.944546 2.179648 3.516946 1.104615 4.738984 4.686886 6.653043 2.497332 3.786290 3.833969 1.815181 0.000000 6.638343 2.943132 4.951155 2.129506 2.671019 7.732695 6.701449 4.070623 2.671115 2.778950 2.194418 4.252036 1.106015 7.194021 4.223700 3.023461 3.098034 2.574093 4.513733 4.889851 0.000000 6.519476 3.072921 5.000344 2.132543 4.012516 7.850929 6.515330 3.478344 3.428479 3.518882 2.185186 4.753119 1.106227 6.651579 4.646992 3.811188 2.539215 2.452379 4.920297 5.648664 1.814108 0.000000 5.333864 5.567755 4.029044 4.260308 0.992930 6.141417 5.156970 6.835052 5.265408 2.030345 2.681074 2.674878 3.322680 6.595159 6.253651 2.877965 3.671221 2.528177 2.565763 2.984001 2.908992 4.122430 0.000000 2.439629 7.609620 2.869088 5.844129 6.236535 3.769410 3.001477 7.886079 8.627319 4.861648 4.512071 4.158680 5.734108 1.097086 7.971742 5.139906 3.571884 4.684665 4.264126 4.928857 6.656300 5.897097 6.356147 0.000000 2.438830 9.216333 3.742877 7.433697 7.385086 3.090064 3.192208 9.569817 10.232061 6.087552 6.063620 5.035783 7.384639 1.098578 9.358454 6.315942 5.220909 6.210647 5.113858 5.516807 8.236705 7.651080 7.504077 1.830063 0.000000 2.435998 7.818503 2.803658 6.108962 6.464266 3.040850 3.775146 8.231699 8.930411 5.073424 5.177881 4.268162 6.352437 1.097642 7.737684 5.027024 4.299819 5.635129 4.727401 4.702454 7.219375 6.752292 6.804276 1.826073 1.828269 0.000000 9.366555 2.440059 7.528938 3.741526 6.385044 10.049359 10.181018 3.086915 3.186430 6.117275 6.064412 7.447604 5.002543 9.327535 1.098646 5.289930 6.233522 7.031017 8.291987 7.706708 5.043419 5.451543 7.194263 9.008037 10.398461 8.756768 0.000000 7.801514 2.437367 6.035607 2.797263 5.712376 8.492600 8.729168 3.038848 3.772317 5.065794 5.002904 6.217066 4.268861 7.608415 1.097725 4.174686 4.922677 6.064501 7.121329 6.544204 4.653671 4.781495 6.550259 7.327055 8.660736 6.988993 1.827850 0.000000 7.960996 2.438005 6.097243 2.885679 4.759790 8.544168 8.778940 3.765968 2.994503 4.568611 4.852948 5.854782 4.065254 8.197337 1.097175 3.675932 5.153484 5.849324 6.738906 5.996275 4.018366 4.830092 5.645732 7.987138 9.281271 7.666261 1.830339 1.826460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O7S2</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="S"
                                 id="a1"
                                 x3="4.064026"
                                 y3="-0.421879"
                                 z3="0.035302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.046863"
                                 y3="-0.473327"
                                 z3="0.014213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.226966"
                                 y3="-0.205126"
                                 z3="0.402963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.181843"
                                 y3="-0.384194"
                                 z3="-0.156307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.193032"
                                 y3="2.616449"
                                 z3="0.512023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.94537"
                                 y3="-0.287524"
                                 z3="1.383233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.418018"
                                 y3="0.489928"
                                 z3="-1.25849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.625893"
                                 y3="-1.663173"
                                 z3="-0.913768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.656459"
                                 y3="1.023482"
                                 z3="-0.109165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.269165"
                                 y3="1.231042"
                                 z3="0.308275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.204569"
                                 y3="0.651943"
                                 z3="-1.036426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.808381"
                                 y3="1.210084"
                                 z3="0.46562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.733754"
                                 y3="0.608503"
                                 z3="-1.166843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.878067"
                                 y3="-2.246686"
                                 z3="-0.444928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.99134"
                                 y3="-1.033098"
                                 z3="1.825149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.194725"
                                 y3="0.67503"
                                 z3="1.137791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.204523"
                                 y3="-0.36753"
                                 z3="-1.153788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.193828"
                                 y3="1.264702"
                                 z3="-1.873155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.287172"
                                 y3="1.781124"
                                 z3="-0.359015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.083895"
                                 y3="1.651341"
                                 z3="1.440073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.184441"
                                 y3="1.593867"
                                 z3="-0.945015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.028307"
                                 y3="0.273404"
                                 z3="-2.17911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.143384"
                                 y3="3.184869"
                                 z3="-0.229349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.226383"
                                 y3="-2.264003"
                                 z3="-1.327314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.893617"
                                 y3="-2.608615"
                                 z3="-0.65597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.424601"
                                 y3="-2.740023"
                                 z3="0.424444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.033186"
                                 y3="-1.227042"
                                 z3="2.114919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.372425"
                                 y3="-1.939576"
                                 z3="1.840686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.539623"
                                 y3="-0.203698"
                                 z3="2.383574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.18999999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O7S2/c1-14(8,9)12-4-3-6(7)5-13-15(2,10)11/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,13,12,10,5,8,9,6,7,4,3,2,1/E:(8,9)(10,11)/CRV:8.1,9.1,10.1,11.1/rA:29SSOOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s5;s10;s3s10;s4s11;s1;s2;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9391037 0.1510649 0.1435795</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 6675 LenP2D= 20489.</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= 194 RedAO= T EigKep= 4.02D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29.</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">-1557.34285397786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.59001317435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247159196491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1556.07651437349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.513498800861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.29485295942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.218338585928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.95184639598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.656993436565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.11794788688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166101490897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.04542556333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072522323556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29026203231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244836468985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.31181528499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021553252684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32474356271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012928277717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32834177307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003598210362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32869985625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358083176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32873529654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035440290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32873905710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003760563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32874214558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003088477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900138416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259238583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900128584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900122696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900157206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.32900160258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1558.32900160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.552884524029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.297217989173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.877184597396e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   402653184 MDV=   223620951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620951 LenY=   223582874</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652696 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=182614127.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.58D-15 1.11D-09 XBig12= 4.40D+02 9.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.58D-15 1.11D-09 XBig12= 4.15D+02 4.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.58D-15 1.11D-09 XBig12= 1.78D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.58D-15 1.11D-09 XBig12= 8.84D-04 2.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.58D-15 1.11D-09 XBig12= 1.49D-07 5.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.58D-15 1.11D-09 XBig12= 1.15D-11 4.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.58D-15 1.11D-09 XBig12= 2.14D-15 9.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 90 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 150.93 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">186.489 -6.519 140.527 -3.764 -2.153 125.783</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">355.132 -9.132 310.519 13.430 -5.341 286.008</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">PT1298.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T17:40:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.32460 -88.31923 -18.81644 -18.80993 -18.79625 -18.79548 -18.78920 -18.78782 -18.78265 -9.97493 -9.97476 -9.96837 -9.96791 -9.96368 -9.92338 -7.91566 -7.91015 -5.93538 -5.93414 -5.93276 -5.92985 -5.92869 -5.92725 -1.01021 -1.00422 -0.95229 -0.93163 -0.92566 -0.90932 -0.90262 -0.74850 -0.74196 -0.72305 -0.67177 -0.61626 -0.60272 -0.57813 -0.55133 -0.49487 -0.48755 -0.46350 -0.45668 -0.45276 -0.45152 -0.44474 -0.44282 -0.43233 -0.42171 -0.41716 -0.40813 -0.40150 -0.39894 -0.37200 -0.36433 -0.36248 -0.34109 -0.32794 -0.29790 -0.28156 -0.27522 -0.27445 -0.27332 -0.26750 -0.26588 -0.26513 -0.25949 -0.25350 -0.24639 -0.24287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.13549 -0.12608 -0.07601 -0.06766 -0.02765 -0.02174 0.00307 0.00931 0.01301 0.05120 0.06103 0.07842 0.08611 0.09582 0.10360 0.11451 0.12419 0.12747 0.13328 0.13409 0.13743 0.14329 0.15346 0.16752 0.18264 0.18909 0.20557 0.20951 0.21296 0.21533 0.21844 0.22822 0.22984 0.23556 0.27113 0.28048 0.29516 0.31264 0.32005 0.35848 0.36784 0.37253 0.39161 0.41300 0.43097 0.43759 0.45694 0.47954 0.49565 0.53763 0.55734 0.57210 0.58826 0.60387 0.60928 0.61929 0.63591 0.64089 0.64757 0.67054 0.67619 0.71654 0.72434 0.72859 0.73765 0.74960 0.75381 0.76915 0.77473 0.79893 0.80607 0.82871 0.83530 0.85055 0.85472 0.89012 0.90874 0.94702 0.95633 0.96750 1.00297 1.01336 1.02530 1.02704 1.04046 1.05062 1.06910 1.07576 1.09087 1.11236 1.12358 1.17886 1.18462 1.22472 1.33934 1.34789 1.36480 1.41358 1.41657 1.61159 1.64208 1.66328 5.01541 5.02308 5.03041 5.03780 5.09793 5.10637 7.19584 7.20661 22.43366 22.48412 22.49018 22.53483 22.57713 22.63580 41.37411 41.37611 41.38321 41.39088 41.45765 41.46680 41.47874 191.41325 191.42392</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S O O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">1.053472 1.062593 -0.423414 -0.428623 -0.427249 -0.500671 -0.522487 -0.505753 -0.519484 -0.076311 -0.425860 -0.288573 -0.253948 -0.727539 -0.730339 0.260036 0.247780 0.205582 0.214444 0.251907 0.248901 0.226539 0.331596 0.286351 0.285171 0.293608 0.283548 0.289555 0.289169</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S O O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.053472 1.062593 -0.423414 -0.428623 -0.095653 -0.500671 -0.522487 -0.505753 -0.519484 0.183725 0.027503 0.177778 0.221491 0.137591 0.131933</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.63854537e-01 -1.14251044e+00 2.50773724e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86489341e+02 -6.51933925e+00 1.40527044e+02 -3.76418609e+00 -2.15261377e+00 1.25782507e+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">-11.7582 -6.3465 -3.0586 -0.0006 0.0021 0.0022 3.2792 7.6750 19.1332</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">-11.3945 7.5640 18.9239 24.4083 28.9613 82.1888 90.0459 95.0622 128.8697 139.2076 165.7507 180.0540 193.1597 206.4588 213.1150 217.3639 230.5480 271.2162 286.7078 299.4728 329.6055 347.5540 353.5725 361.0862 372.1617 408.9272 452.3839 489.9881 551.4993 596.1817 596.9965 601.6950 774.0345 830.7265 835.9307 838.3154 911.2184 913.9818 916.0368 936.2488 945.2573 992.8394 995.6084 1018.5988 1036.6767 1038.9784 1047.5495 1094.5296 1123.9674 1166.3376 1191.6788 1216.7178 1287.3404 1310.7908 1315.8605 1316.0579 1351.4360 1358.2262 1364.8585 1376.2513 1414.5094 1416.3269 1416.9676 1417.6284 1439.7750 1476.0789 1476.6585 2959.0440 2972.4565 2995.7945 3040.3248 3041.2375 3055.8086 3058.5601 3071.3222 3094.4226 3188.8848 3189.8269 3197.6030 3198.8495 3530.9386</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">8.5498 5.3386 6.8720 7.3460 5.1118 5.8059 5.1831 6.1653 3.3824 1.0595 1.0905 3.0803 2.9317 3.8049 5.0590 4.9535 4.1661 4.3993 7.1487 5.2208 6.9397 1.3989 4.5366 4.2997 6.8316 5.5853 2.3496 4.6614 8.3657 5.4235 7.9349 6.5464 2.3802 2.9268 11.5407 8.8481 2.8672 2.7719 3.0260 3.1176 2.2375 1.3443 1.3960 1.9550 2.1437 2.0276 2.2684 2.2214 2.4172 1.2686 1.1572 1.1767 1.3046 1.1902 1.1342 1.1363 1.2652 1.2946 1.4152 1.2519 1.0522 1.0516 1.0506 1.0509 1.0911 1.0777 1.0778 1.0611 1.0646 1.0569 1.0247 1.0248 1.0981 1.1022 1.1020 1.0891 1.1077 1.1078 1.1078 1.1078 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0007 0.0002 0.0014 0.0026 0.0025 0.0231 0.0248 0.0328 0.0331 0.0121 0.0177 0.0588 0.0644 0.0956 0.1354 0.1379 0.1305 0.1907 0.3462 0.2759 0.4442 0.0996 0.3341 0.3303 0.5575 0.5503 0.2833 0.6594 1.4991 1.1358 1.6662 1.3964 0.8402 1.1900 4.7514 3.6637 1.4027 1.3643 1.4960 1.6101 1.1779 0.7807 0.8153 1.1951 1.3574 1.2896 1.4666 1.5680 1.7992 1.0168 0.9683 1.0263 1.2738 1.2049 1.1571 1.1596 1.3615 1.4071 1.5533 1.3970 1.2404 1.2429 1.2428 1.2443 1.3326 1.3834 1.3847 5.4740 5.5419 5.5887 5.5809 5.5844 6.0415 6.0748 6.1246 6.1441 6.6368 6.6413 6.6738 6.6786 7.8300</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.3643 2.4540 3.5263 3.8432 4.5502 7.4241 6.2767 3.9423 3.7288 0.2054 0.0899 11.1718 2.1258 3.4812 2.0927 1.2295 7.7688 2.5852 5.7312 16.3517 20.9136 123.6662 11.6953 33.9878 116.4098 11.7087 7.5503 42.5893 97.2036 31.5175 47.6814 34.3155 3.8677 19.9781 107.9309 35.2560 16.4239 29.8185 35.2469 106.7673 70.2140 48.1434 31.8826 82.6086 45.8877 57.1993 40.8906 26.0920 20.6744 31.9749 5.3034 5.8555 20.0174 0.4930 4.1436 4.3922 5.9170 4.8225 20.6201 13.5388 14.4608 13.2417 16.2601 11.9844 10.9688 1.4104 58.0194 28.3170 11.0639 43.5857 0.0404 0.1678 13.0917 6.2691 20.7541 15.2679 0.1638 0.0851 0.0040 0.0075 12.3479</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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