<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.4096"
                        y3="-0.2444"
                        z3="-0.0587"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6967"
                        y3="-1.0914"
                        z3="0.2270"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0618"
                        y3="1.8831"
                        z3="-0.1436"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.3032"
                        y3="-1.8565"
                        z3="0.1568"/>
                  <atom elementType="O" id="a5" x3="5.2094" y3="0.3215" z3="1.0082"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.6915"
                        y3="0.0257"
                        z3="-1.4539"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.0423"
                        y3="-1.2497"
                        z3="-1.6382"/>
                  <atom elementType="O" id="a8" x3="1.1868" y3="2.6666" z3="1.7110"/>
                  <atom elementType="C" id="a9" x3="2.7039" y3="0.1330" z3="0.2523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3864"
                        y3="1.5834"
                        z3="-0.1113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4203"
                        y3="-2.1744"
                        z3="0.5718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4835"
                        y3="-3.0941"
                        z3="-0.0247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3056"
                        y3="1.9827"
                        z3="-0.5425"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6648"
                        y3="2.4105"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2530"
                        y3="-1.9709"
                        z3="-0.3836"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8078"
                        y3="-0.8136"
                        z3="-0.5190"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1777"
                        y3="2.3216"
                        z3="0.4218"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6710"
                        y3="-3.2594"
                        z3="0.9231"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.7955"
                        y3="2.0288"
                        z3="-0.9482"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.1725"
                        y3="2.1220"
                        z3="0.6159"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.7470"
                        y3="-4.1473"
                        z3="0.3186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.1535"
                        y3="2.4228"
                        z3="-0.3894"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5622"
                        y3="-0.0422"
                        z3="1.3264"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2200"
                        y3="2.2460"
                        z3="0.1543"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2445"
                        y3="1.7103"
                        z3="-1.1920"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8572"
                        y3="-1.1993"
                        z3="0.8214"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.0488"
                        y3="-2.5864"
                        z3="1.5182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8322"
                        y3="-2.6798"
                        z3="-0.9787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0436"
                        y3="-4.0755"
                        z3="-0.2401"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1165"
                        y3="2.4667"
                        z3="-1.5087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.2984"
                        y3="0.9039"
                        z3="-0.7424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6713"
                        y3="3.4947"
                        z3="0.1719"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.8323"
                        y3="1.9341"
                        z3="0.9804"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.6064"
                        y3="-1.5240"
                        z3="-1.3202"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.2296"
                        y3="-2.9311"
                        z3="-0.5997"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1368"
                        y3="3.4042"
                        z3="0.5889"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.3359"
                        y3="1.8126"
                        z3="1.3798"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3333"
                        y3="-3.6952"
                        z3="1.8705"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.1037"
                        y3="-2.2786"
                        z3="1.1529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.6469"
                        y3="2.5206"
                        z3="-1.9166"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.7824"
                        y3="0.9474"
                        z3="-1.1278"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.1300"
                        y3="-3.7203"
                        z3="-0.6137"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.3556"
                        y3="-5.1469"
                        z3="0.1039"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5859"
                        y3="-4.2529"
                        z3="1.0136"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.3466"
                        y3="1.9197"
                        z3="0.5635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.2116"
                        y3="3.5036"
                        z3="-0.2258"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.9471"
                        y3="2.1418"
                        z3="-1.0887"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.1690"
                        y3="-2.1524"
                        z3="1.0879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.21059999999983</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/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/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-1092.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=000070207.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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="48">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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="47">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 3 3 4 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 5 6 9 15 16 17 20 48 16 20 10 16 23 20 24 25 12 15 26 27 18 28 29 14 17 30 31 19 32 33 34 35 36 37 21 38 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.6299 1.4485 1.4488 1.7744 1.4312 1.3668 1.4312 1.3666 0.9862 1.2238 1.2231 1.5286 1.5146 1.0975 1.5141 1.0975 1.0973 1.5271 1.5221 1.0973 1.097 1.5283 1.097 1.0968 1.5271 1.5221 1.0971 1.0972 1.5283 1.0967 1.097 1.0963 1.0962 1.0962 1.0963 1.5204 1.0961 1.0964 1.5204 1.0962 1.0963 1.0946 1.0948 1.0945 1.0947 1.0947 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 5 5 6 15 17 1 1 1 1 10 10 16 9 9 9 20 20 24 12 12 12 15 15 26 11 11 11 18 18 28 14 14 14 17 17 30 13 13 13 19 19 32 2 2 2 11 11 34 2 2 7 3 3 3 13 13 36 12 12 12 21 21 38 14 14 14 22 22 40 3 3 8 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 6 9 6 9 9 16 20 48 10 16 23 16 23 23 20 24 25 24 25 25 15 26 27 26 27 27 18 28 29 28 29 29 17 30 31 30 31 31 19 32 33 32 33 33 11 34 35 34 35 35 7 9 9 13 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 8 10 10 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">108.9696 108.9304 97.1484 121.94 108.5772 108.4317 115.5607 115.5167 115.4986 111.0865 110.2765 105.1706 110.4257 110.9435 108.7983 112.9424 110.9482 111.7675 106.1386 109.1592 105.4704 111.6706 110.2939 110.2776 109.228 109.391 105.804 111.3372 109.4846 109.6545 109.4624 109.6719 107.1351 111.6767 110.2741 110.2919 109.3899 109.237 105.7947 111.3393 109.6582 109.4785 109.6738 109.4608 107.135 108.8603 109.1412 109.2847 110.0927 110.137 109.3042 125.6237 109.2709 125.1032 108.8601 109.299 109.1439 110.1274 110.0779 109.312 111.4988 109.854 109.8697 109.2381 109.0544 107.2235 111.4978 109.8492 109.8685 109.2377 109.0567 107.2289 125.798 108.8142 125.3824 111.0051 110.9889 110.2622 108.3151 108.0764 108.0874 111.0004 110.9894 110.2607 108.3185 108.0762 108.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">5 6 9 4 4 4 5 5 5 6 6 6 16 16 16 15 15 20 20 20 17 17 1 1 1 16 16 16 23 23 23 1 1 10 10 23 23 9 9 24 24 25 25 15 15 15 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 17 17 17 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 9 9 9 9 9 9 9 9 9 15 15 15 16 16 17 17 17 20 20 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">48 48 48 10 16 23 10 16 23 10 16 23 11 34 35 7 9 13 36 37 8 10 20 24 25 20 24 25 20 24 25 2 7 2 7 2 7 3 8 3 8 3 8 18 28 29 18 28 29 18 28 29 2 34 35 2 34 35 2 34 35 21 38 39 21 38 39 21 38 39 19 32 33 19 32 33 19 32 33 3 36 37 3 36 37 3 36 37 22 40 41 22 40 41 22 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">41.123 176.3001 -71.3734 -169.9495 -47.1837 69.9522 77.2345 -159.9997 -42.8638 -57.2165 65.5493 -177.3148 -179.9984 -59.8101 59.6736 -0.0015 179.485 179.9989 59.6741 -59.8293 0.0038 179.1971 -156.8902 -37.8615 79.5524 80.4301 -160.5412 -43.1273 -40.2813 78.7473 -163.8388 144.3443 -36.1659 -92.5037 86.9861 29.4807 -151.0296 -90.6195 88.578 147.6013 -33.2012 34.3664 -146.4362 -178.2834 -57.1088 60.164 -56.631 64.5437 -178.1836 59.868 -178.9574 -61.6847 179.3616 59.7633 -60.8379 57.0954 -62.5029 176.8959 -58.28 -177.8783 61.5205 178.6152 -60.137 57.5885 57.4276 178.6754 -63.5992 -59.8423 61.4055 179.1309 -178.2818 60.1593 -57.1118 59.8692 -61.6897 -178.9608 -56.6151 -178.174 64.5548 179.3658 -60.8221 59.7732 -58.277 61.5352 -177.8696 57.0918 176.904 -62.5007 178.6149 -60.1417 57.5867 -59.8353 61.4081 179.1366 57.4346 178.678 -63.5936 -60.3358 60.1841 179.9258 178.0585 -61.4216 58.3201 61.1655 -178.3147 -58.5729 -60.3393 60.182 179.9265 178.062 -61.4167 58.3278 61.1613 -178.3173 -58.5728</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17766 NPrTT= 88110 LenC2= 14691 LenP2D= 43924.</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= 280 RedAO= T EigKep= 2.52D-03 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 32 out of a maximum of 259</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="138">0.00126 0.00188 0.00239 0.00309 0.00393 0.00395 0.00413 0.00469 0.00486 0.00495 0.00498 0.00545 0.00765 0.00895 0.01385 0.02146 0.02352 0.03241 0.03566 0.03569 0.03580 0.03592 0.03711 0.03779 0.04218 0.04400 0.04574 0.04671 0.04853 0.04869 0.04882 0.04884 0.04942 0.04998 0.05268 0.05413 0.05497 0.05510 0.05557 0.05562 0.05602 0.05615 0.05727 0.06077 0.08183 0.08200 0.08330 0.08352 0.08378 0.08441 0.08466 0.09230 0.10494 0.11329 0.11371 0.11799 0.12095 0.12120 0.12219 0.12240 0.12253 0.12314 0.12739 0.13409 0.13590 0.13802 0.15766 0.16000 0.16001 0.16008 0.16010 0.16036 0.16189 0.17161 0.18687 0.19535 0.21289 0.21889 0.21907 0.21920 0.21947 0.22098 0.22332 0.22527 0.23834 0.24331 0.24658 0.25691 0.25788 0.26051 0.26906 0.28495 0.29601 0.29683 0.29779 0.29838 0.30161 0.30338 0.30385 0.30608 0.30857 0.31781 0.32934 0.33321 0.33868 0.33964 0.33994 0.34012 0.34020 0.34025 0.34041 0.34041 0.34067 0.34088 0.34093 0.34103 0.34103 0.34110 0.34115 0.34134 0.34195 0.34237 0.34272 0.34278 0.34289 0.34301 0.34339 0.34511 0.37412 0.40510 0.41282 0.49436 0.50311 0.51661 0.63364 0.86849 0.93020 0.94122</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.29323947D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116904 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                     </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">0.000026 0.000004 0.005219 0.001169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.153148e-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="47">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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 3 3 4 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">4 5 6 9 15 16 17 20 48 16 20 10 16 23 20 24 25 12 15 26 27 18 28 29 14 17 30 31 19 32 33 34 35 36 37 21 38 39 22 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8614 1.6105 1.6205 2.006 1.4992 1.3772 1.5009 1.3824 1.0 1.2506 1.2539 1.5192 1.5223 1.1064 1.5266 1.1101 1.1035 1.5472 1.5268 1.1067 1.1064 1.546 1.1101 1.1099 1.5477 1.5272 1.1068 1.1068 1.5459 1.1098 1.1099 1.1057 1.1057 1.1056 1.1054 1.5436 1.1088 1.1088 1.5438 1.1088 1.1088 1.1064 1.1064 1.1053 1.1064 1.1063 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 5 5 6 15 17 1 1 1 1 10 10 16 9 9 9 20 20 24 12 12 12 15 15 26 11 11 11 18 18 28 14 14 14 17 17 30 13 13 13 19 19 32 2 2 2 11 11 34 2 2 7 3 3 3 13 13 36 12 12 12 21 21 38 14 14 14 22 22 40 3 3 8 18 18 18 42 42 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 6 9 6 9 9 16 20 48 10 16 23 16 23 23 20 24 25 24 25 25 15 26 27 26 27 27 18 28 29 28 29 29 17 30 31 30 31 31 19 32 33 32 33 33 11 34 35 34 35 35 7 9 9 13 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 8 10 10 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.7793 108.1236 94.5965 118.9651 113.5279 109.012 116.7206 116.4739 107.7354 108.2449 108.575 99.5398 115.54 112.8383 110.7745 110.5827 111.2725 110.2899 107.5048 110.1531 106.9384 111.5279 109.8776 110.0717 109.2618 109.097 106.887 112.5193 109.7768 109.7209 109.1405 109.1143 106.378 111.5722 109.7872 109.908 109.1681 109.3116 106.9797 112.5621 109.6322 109.767 109.1335 109.1615 106.3925 106.9396 108.0788 107.6499 112.6645 112.6613 108.6219 125.6094 109.6173 124.7378 106.9902 108.0996 108.1554 112.4572 112.5723 108.3867 112.8088 109.1314 109.1588 109.6199 109.6229 106.2872 112.7179 109.1618 109.1895 109.5914 109.6412 106.3355 124.2508 110.0437 125.6991 111.0761 111.0419 111.3657 107.649 107.7652 107.774 111.0352 110.9903 111.4241 107.6507 107.786 107.7874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 6 9 4 4 4 5 5 5 6 6 6 16 16 16 15 15 20 20 20 17 17 1 1 1 16 16 16 23 23 23 1 1 10 10 23 23 9 9 24 24 25 25 15 15 15 26 26 26 27 27 27 12 12 12 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 17 17 17 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 12 12 12 38 38 38 39 39 39 14 14 14 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 4 4 9 9 9 9 9 9 9 9 9 15 15 15 16 16 17 17 17 20 20 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">48 48 48 10 16 23 10 16 23 10 16 23 11 34 35 7 9 13 36 37 8 10 20 24 25 20 24 25 20 24 25 2 7 2 7 2 7 3 8 3 8 3 8 18 28 29 18 28 29 18 28 29 2 34 35 2 34 35 2 34 35 21 38 39 21 38 39 21 38 39 19 32 33 19 32 33 19 32 33 3 36 37 3 36 37 3 36 37 22 40 41 22 40 41 22 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-64.0756 67.1639 178.8914 -92.635 33.5002 149.3431 153.4566 -80.4082 35.4347 18.3289 144.464 -99.693 176.8264 -61.6293 55.5235 6.673 -175.4171 178.8948 57.5569 -59.5991 0.9048 -178.2171 -127.0641 -7.6583 110.8488 110.981 -129.6131 -11.106 -17.9056 101.5003 -139.9926 63.6489 -118.4189 -174.573 3.3592 -44.6806 133.2515 -172.4681 8.4257 65.8772 -113.229 -50.3008 130.5929 179.8168 -58.4289 58.1358 -58.8701 62.8842 179.4489 58.5796 -179.6661 -63.1015 -179.3077 62.0895 -61.2323 59.0218 -59.5809 177.0973 -57.5051 -176.1078 60.5704 -179.8365 -57.7337 58.0372 58.0485 -179.8487 -64.0778 -57.8113 64.2916 -179.9375 -179.7521 58.5761 -57.9489 59.0853 -62.5865 -179.1114 -58.3259 180.0023 63.4773 -178.5595 -60.0178 62.7645 -57.0374 61.5042 -175.7134 59.669 178.2106 -59.0071 -179.2554 -57.2283 58.6342 -57.3008 64.7263 -179.4112 58.5986 -179.3743 -63.5118 -60.0209 59.741 179.8541 178.1516 -62.0865 58.0266 61.8439 -178.3942 -58.2811 -59.6868 60.0159 -179.8498 178.5288 -61.7685 58.3659 62.1686 -178.1287</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4096"
                                 y3="-0.2444"
                                 z3="-0.0587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6967"
                                 y3="-1.0914"
                                 z3="0.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0618"
                                 y3="1.8831"
                                 z3="-0.1436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.3032"
                                 y3="-1.8565"
                                 z3="0.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.2094" y3="0.3215" z3="1.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.6915"
                                 y3="0.0257"
                                 z3="-1.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.0423"
                                 y3="-1.2497"
                                 z3="-1.6382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="1.1868" y3="2.6666" z3="1.7110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.7039" y3="0.1330" z3="0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3864"
                                 y3="1.5834"
                                 z3="-0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4203"
                                 y3="-2.1744"
                                 z3="0.5718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4835"
                                 y3="-3.0941"
                                 z3="-0.0247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3056"
                                 y3="1.9827"
                                 z3="-0.5425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6648"
                                 y3="2.4105"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2530"
                                 y3="-1.9709"
                                 z3="-0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8078"
                                 y3="-0.8136"
                                 z3="-0.5190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1777"
                                 y3="2.3216"
                                 z3="0.4218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.6710"
                                 y3="-3.2594"
                                 z3="0.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.7955"
                                 y3="2.0288"
                                 z3="-0.9482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.1725"
                                 y3="2.1220"
                                 z3="0.6159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7470"
                                 y3="-4.1473"
                                 z3="0.3186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.1535"
                                 y3="2.4228"
                                 z3="-0.3894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.5622"
                                 y3="-0.0422"
                                 z3="1.3264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2200"
                                 y3="2.2460"
                                 z3="0.1543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2445"
                                 y3="1.7103"
                                 z3="-1.1920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8572"
                                 y3="-1.1993"
                                 z3="0.8214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.0488"
                                 y3="-2.5864"
                                 z3="1.5182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8322"
                                 y3="-2.6798"
                                 z3="-0.9787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0436"
                                 y3="-4.0755"
                                 z3="-0.2401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1165"
                                 y3="2.4667"
                                 z3="-1.5087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.2984"
                                 y3="0.9039"
                                 z3="-0.7424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6713"
                                 y3="3.4947"
                                 z3="0.1719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.8323"
                                 y3="1.9341"
                                 z3="0.9804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.6064"
                                 y3="-1.5240"
                                 z3="-1.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.2296"
                                 y3="-2.9311"
                                 z3="-0.5997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1368"
                                 y3="3.4042"
                                 z3="0.5889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.3359"
                                 y3="1.8126"
                                 z3="1.3798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.3333"
                                 y3="-3.6952"
                                 z3="1.8705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1037"
                                 y3="-2.2786"
                                 z3="1.1529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.6469"
                                 y3="2.5206"
                                 z3="-1.9166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.7824"
                                 y3="0.9474"
                                 z3="-1.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.1300"
                                 y3="-3.7203"
                                 z3="-0.6137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.3556"
                                 y3="-5.1469"
                                 z3="0.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.5859"
                                 y3="-4.2529"
                                 z3="1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.3466"
                                 y3="1.9197"
                                 z3="0.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.2116"
                                 y3="3.5036"
                                 z3="-0.2258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.9471"
                                 y3="2.1418"
                                 z3="-1.0887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.1690"
                                 y3="-2.1524"
                                 z3="1.0879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.21059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.818987 0.000000 4.841160 3.063999 0.000000 1.629916 3.687431 5.662537 0.000000 1.448516 4.792809 5.501184 2.507940 0.000000 1.448794 4.475686 5.157610 2.507550 2.533309 0.000000 3.018204 2.305357 3.996329 2.949898 4.416178 2.945993 0.000000 4.689584 4.070014 2.306304 5.708408 4.709005 5.410533 5.223641 0.000000 1.774419 2.351308 3.193788 2.554406 2.623823 2.621676 2.433837 3.293710 0.000000 2.727079 3.181837 2.344062 3.947013 3.288617 3.089092 3.236709 2.435804 1.528617 0.000000 6.173343 2.402804 4.378553 5.747324 7.097386 6.804263 4.210554 5.615161 4.736581 5.392462 0.000000 7.459006 3.766674 5.591530 6.901007 8.480207 7.953389 5.146655 7.047654 6.115556 6.752957 1.527107 0.000000 7.091400 4.365321 2.402837 7.674941 7.851082 7.322562 5.527495 4.212225 5.398906 4.728661 4.393962 5.106238 0.000000 8.499923 5.597728 3.766730 9.039849 9.171616 8.811815 6.976634 5.148649 6.768140 6.108602 5.136004 5.630015 1.527072 0.000000 4.982590 1.431182 3.874276 4.589562 6.085230 5.438753 2.713402 5.288363 3.684294 4.435496 1.522101 2.522998 4.457507 5.566804 0.000000 2.702819 1.366833 3.234445 2.787717 3.897650 3.145503 1.223839 4.179753 1.514579 2.499321 3.669094 4.884697 4.973923 6.373416 2.367398 0.000000 6.167103 3.898704 1.431195 6.896884 6.718580 6.575478 5.231270 2.715128 4.459318 3.678579 4.505038 5.588764 1.522132 2.523086 4.464224 4.430327 0.000000 8.680452 4.925605 6.443365 8.132848 9.575573 9.293730 6.575785 7.703018 7.252427 7.823988 2.523150 1.528334 5.611766 5.743499 3.879487 6.170805 6.133140 0.000000 9.523262 6.425029 4.925644 9.955045 10.336363 9.709341 7.614471 6.577693 7.827915 7.244203 5.600827 5.695814 2.523157 1.528339 6.078707 7.201876 3.879576 5.721130 0.000000 4.066171 3.271631 1.366590 5.083357 4.437596 4.589325 4.147997 1.223126 2.536437 1.514088 5.018327 6.401906 3.668579 4.884051 4.447795 3.210818 2.366634 7.246608 6.170261 0.000000 9.960839 6.243459 7.726831 9.337027 10.935064 10.470958 7.636737 9.142100 8.593095 9.160302 3.876000 2.520023 6.654234 6.653814 5.042404 7.401387 7.388993 1.520382 6.304867 8.627456 0.000000 10.899651 7.723651 6.243528 11.311645 11.639770 11.157655 9.067408 7.638791 9.171069 8.585559 6.667933 6.636120 3.876011 2.520039 7.356666 8.594962 5.042507 6.338206 1.520414 7.400769 6.756162 0.000000 2.317817 2.406157 3.481333 2.773216 2.690947 3.502656 3.243024 3.062228 1.097481 2.177260 4.579957 6.049682 5.593611 6.821520 3.816980 2.137681 4.515828 7.026081 7.974873 2.668302 8.443454 9.218656 0.000000 2.768142 4.184563 3.192909 4.243093 2.896646 3.111487 4.101213 2.595019 2.177322 1.097484 6.422354 7.815281 5.575582 6.888349 5.489382 3.436393 4.406477 8.853607 8.093882 2.102548 10.216377 9.390920 2.653748 0.000000 3.129358 3.501252 2.427588 4.333540 3.944652 2.982328 3.000263 3.234293 2.187447 1.097338 5.624290 6.840967 4.604287 6.070152 4.521311 2.648340 3.832687 8.010288 7.051417 2.141771 9.245240 8.466299 3.084563 1.746739 0.000000 6.399937 2.624378 3.756990 6.230901 7.230806 7.040106 4.610669 5.000251 4.785659 5.159602 1.097270 2.167580 3.490904 4.118492 2.149616 3.921436 3.608066 2.746675 4.710172 4.500261 4.158660 5.748377 4.596194 6.171959 5.416964 0.000000 6.145381 2.636094 4.896064 5.570464 6.919613 6.971907 4.615683 5.712188 4.804206 5.642969 1.097009 2.167179 5.167466 5.839298 2.151507 3.931052 5.030623 2.771824 6.435912 5.283687 4.189526 7.401958 4.421432 6.590521 6.054142 1.750168 0.000000 7.695534 4.053377 5.467420 7.271940 8.810386 8.009470 5.122585 7.209080 6.330530 6.794192 2.157068 1.096974 4.712376 5.251209 2.740247 5.022313 5.450942 2.157861 5.101607 6.452725 2.739161 6.116767 6.431949 7.885196 6.715010 2.526433 3.069812 0.000000 7.506932 4.078269 6.320359 6.735233 8.573090 7.978391 5.160853 7.726460 6.363386 7.187812 2.159135 1.096839 6.071398 6.690093 2.766981 5.054806 6.489282 2.160436 6.733264 7.034561 2.761462 7.690349 6.319401 8.235436 7.264255 3.071490 2.509714 1.765049 0.000000 7.214052 4.856627 2.636110 7.916849 8.037753 7.232589 5.578890 4.617166 5.637689 4.796775 5.133516 5.767100 1.097068 2.167147 4.942750 5.209607 2.151564 6.412359 2.771815 3.930682 7.348711 4.189526 6.018522 5.593971 4.437427 4.351570 5.986312 5.222987 6.664461 0.000000 6.839832 3.727141 2.624488 7.211761 7.731161 7.080690 4.927690 4.612256 5.158170 4.775705 3.460363 4.066123 1.097188 2.167462 3.546389 4.456522 2.149698 4.689455 2.746500 3.921211 5.712791 4.158541 5.366607 5.749612 4.635770 2.657739 4.342120 3.630935 5.011153 1.750042 0.000000 8.907019 6.333622 4.078337 9.603552 9.467599 9.198566 7.644018 5.162917 7.207681 6.358380 6.112742 6.697896 2.159085 1.096748 6.470405 7.004236 2.767066 6.795746 2.160396 5.054091 7.718731 2.761403 7.259411 7.003540 6.327796 5.074095 6.757944 6.336594 7.754165 2.509702 3.071326 0.000000 8.588044 5.498464 4.053393 9.012953 9.184421 9.067688 7.176669 5.124617 6.818798 6.323530 4.781681 5.302102 2.156942 1.096950 5.470001 6.450487 2.740272 5.196320 2.157828 5.021572 6.185312 2.739188 6.701873 7.107366 6.457314 3.707357 5.335918 5.111394 6.387829 3.069731 2.526302 1.764955 0.000000 5.328134 2.068584 3.665953 5.137729 6.530762 5.521521 2.681786 5.474018 4.022001 4.480427 2.159888 2.768942 3.973543 5.156985 1.096280 2.641013 4.260233 4.175617 5.505391 4.495140 5.168359 6.871240 4.386371 5.570313 4.313324 2.501276 3.062830 2.531142 3.121268 4.271021 3.015197 6.066904 5.259054 0.000000 4.998344 2.070293 4.838668 4.280336 6.161425 5.420413 2.681692 6.131053 4.029488 5.027030 2.160365 2.778148 5.529552 6.638271 1.096169 2.642165 5.533065 4.200164 7.069207 5.282098 5.204706 8.333813 4.182897 6.026058 5.094432 3.061599 2.497724 3.095386 2.570292 5.955393 4.595473 7.556672 6.531915 1.788280 0.000000 6.670399 4.868584 2.070494 7.579926 7.067751 7.039629 6.060152 2.683706 5.056187 4.027224 5.585825 6.664684 2.160283 2.778002 5.533404 5.261934 1.096183 7.137046 4.200058 2.641521 8.374471 5.204565 5.109225 4.529019 4.180202 4.665324 6.062890 6.507442 7.579937 2.497728 3.061564 2.570169 3.095188 5.311604 6.589070 0.000000 6.269873 3.727416 2.068643 6.837944 6.723274 6.895826 5.467928 2.683845 4.517997 4.016395 4.068926 5.231186 2.159743 2.768924 4.312438 4.514999 1.096299 5.602361 4.175543 2.640330 6.948536 5.168335 4.317212 4.737712 4.409522 3.107267 4.410531 5.289905 6.147734 3.062779 2.501175 3.121310 2.531066 4.353742 5.373258 1.788394 0.000000 8.693810 5.071663 6.833794 8.039510 9.479196 9.449558 6.869390 7.805719 7.329493 8.031570 2.767494 2.162236 6.254381 6.392463 4.188368 6.359578 6.553413 1.096143 6.545783 7.464320 2.147402 7.105674 6.956822 9.010491 8.349263 3.083666 2.563687 3.065955 2.502516 7.132223 5.389804 7.395549 5.721040 4.725533 4.402271 7.541127 5.879307 0.000000 8.836414 5.030962 6.029266 8.476223 9.670330 9.458369 6.828044 7.263324 7.278071 7.657326 2.747575 2.162598 4.926076 4.847091 4.157331 6.315640 5.500711 1.096360 4.842200 6.891439 2.145211 5.355701 7.033193 8.666360 7.855541 2.514268 3.092022 2.514238 3.068112 5.792318 4.120628 5.871995 4.224956 4.349339 4.719624 6.435434 4.944706 1.764999 0.000000 9.649726 6.796736 5.071665 10.176556 10.513665 9.677000 7.683623 6.871161 8.027392 7.321527 6.216599 6.307491 2.767521 2.162254 6.467613 7.398198 4.188444 6.513423 1.096243 6.359077 7.033280 2.147498 8.310001 8.139542 6.976606 5.395992 7.129209 5.587213 7.286725 2.563633 3.083491 2.502498 3.065969 5.748054 7.432060 4.402168 4.725488 7.396205 5.722693 0.000000 9.330393 6.001060 5.030950 9.594800 10.236714 9.524214 7.187787 6.829772 7.655887 7.268388 4.892647 4.778650 2.747537 2.162534 5.439281 6.848540 4.157349 4.810256 1.096291 6.315141 5.296158 2.145217 7.806763 8.207835 7.068484 4.118798 5.781767 4.120933 5.789522 3.091986 2.514097 3.067980 2.514115 4.856317 6.359386 4.719462 4.349137 5.713443 4.008653 1.765085 0.000000 10.168278 6.447350 7.653357 9.646382 11.219176 10.545156 7.654760 9.278938 8.773133 9.212921 4.190118 2.782626 6.364473 6.333900 5.186374 7.522695 7.293661 2.168609 5.768529 8.681353 1.094624 6.231817 8.744275 10.291213 9.176552 4.373348 4.742038 2.548676 3.129155 6.939825 5.423813 7.402783 6.016429 5.077975 5.417411 8.255325 6.998730 3.065944 2.500533 6.393729 4.708773 0.000000 10.044385 6.479812 8.306358 9.263064 11.054880 10.537198 7.691307 9.713483 8.816797 9.528789 4.203650 2.781238 7.446578 7.589530 5.211138 7.559960 8.122721 2.168507 7.265748 9.146526 1.094756 7.795906 8.683802 10.585236 9.605304 4.726558 4.414899 3.095053 2.571299 8.098207 6.446742 8.668918 7.154205 5.404624 5.140903 9.149711 7.692929 2.504677 3.064474 7.934597 6.232153 1.774777 0.000000 10.822565 7.077068 8.419390 10.211324 11.724490 11.402628 8.616304 9.707487 9.409383 9.944112 4.676278 3.470702 7.215575 7.007537 5.966533 8.297255 7.937664 2.159184 6.628208 9.299112 1.094500 6.845111 9.177111 10.978068 10.086604 4.823341 4.859745 3.745233 3.761798 7.971936 6.362686 8.024927 6.430800 6.139132 6.178182 8.866005 7.415315 2.473765 2.472687 7.439630 5.681050 1.771895 1.772125 0.000000 10.989372 7.667335 6.447396 11.306783 11.674465 11.379666 9.233971 7.656809 9.230422 8.765486 6.405479 6.356706 4.190094 2.782638 7.291483 8.668159 5.186437 5.840482 2.168652 7.522003 6.279107 1.094722 9.154113 9.580906 8.771125 5.472603 7.020190 5.990391 7.423207 4.742043 4.373231 3.129090 2.548670 6.953941 8.254072 5.417232 5.077886 6.505023 4.796219 3.066098 2.500517 5.888592 7.356096 6.235563 0.000000 11.264338 8.309252 6.479840 11.808390 11.920057 11.510065 9.628894 7.693379 9.543357 8.810555 7.472109 7.580819 4.203602 2.781199 8.093205 9.112352 5.211205 7.315244 2.168464 7.559247 7.808822 1.094655 9.589661 9.522663 8.697994 6.494205 8.172156 7.086723 8.649577 4.414843 4.726357 2.571258 3.095047 7.608728 9.112312 5.140740 5.404617 8.031302 6.306972 2.504672 3.064372 7.314715 8.853507 7.879778 1.774812 0.000000 11.650300 8.403114 7.077063 12.004454 12.469602 11.835044 9.623593 8.618240 9.948636 9.401135 7.206411 6.962074 4.676235 3.470645 7.888120 9.257819 5.966566 6.629716 2.159141 8.296623 6.809825 1.094432 10.051336 10.243331 9.202303 6.381106 7.996358 6.339742 7.963621 4.859697 4.823145 3.761691 3.745169 7.327766 8.802185 6.177992 6.139009 7.475760 5.713985 2.473829 2.472660 6.155623 7.827089 6.867657 1.771918 1.772020 0.000000 2.238983 3.731452 5.888204 0.986161 2.684952 3.387901 3.573422 5.701275 2.840387 4.309518 5.613120 6.810318 7.853515 9.130043 4.663940 3.154327 7.003397 7.919483 10.099030 5.241402 9.168779 11.387224 2.663012 4.595447 4.880788 6.106923 5.253470 7.318865 6.637642 8.221066 7.383646 9.705622 8.985090 5.385005 4.355828 7.699112 6.790461 7.699169 8.273918 10.420367 9.728600 9.582544 9.088679 9.978762 11.288704 11.894242 12.113852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3094428 0.1238907 0.0956750</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0302</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.4769 -134.1423 -152.4755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9212 10.5387 -14.3745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.4453 16.8893 -1.4440 -4.9212 10.5387 -14.3745</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-204.7763 6.5479 4.6877 -15.6936 -4.4293 35.4363 -37.5628 -8.9920 -5.7628 -34.9917</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11272.2772 -3837.5765 -703.6862 -109.7818 110.8412 -41.2969 -64.6636 27.3628 -29.5689 -2309.7760 -1913.5307 -803.1671 -138.7379 10.2193 -33.0582</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="1.968617"
                                 y3="-0.572321"
                                 z3="0.698406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.21059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.732633 12.990328 1.547718 0.000000 4.453097 1.499237 7.009734 3.964698 4.475899 6.005536 2.801384 5.911781 3.774045 5.017259 1.526788 2.541384 9.304690 10.571066 0.000000 2.878669 1.377194 4.644537 2.833652 3.656967 4.140145 1.250550 3.862361 1.522281 2.572823 3.715485 4.976761 7.003430 8.342745 2.449724 0.000000 6.364576 6.944110 1.500878 7.337855 7.455064 6.051894 5.947192 2.774306 4.952953 3.787121 9.254955 10.562645 1.527154 2.542774 8.133151 5.879731 0.000000 7.451310 5.003377 10.751310 7.022223 6.699306 9.058787 6.718392 9.262172 7.336440 8.752768 2.572199 1.545998 13.042619 14.210219 3.924420 6.272131 11.756220 0.000000 9.980953 10.720496 5.006720 10.760664 11.203909 9.349467 9.337936 6.690764 8.717866 7.360805 13.032220 14.252664 2.573189 1.545909 11.800195 9.541736 3.925877 15.526527 0.000000 4.019599 4.597344 1.382410 5.017090 5.113806 4.055930 3.892639 1.253892 2.503796 1.526572 6.971384 8.340093 3.721454 4.981763 5.885211 3.562393 2.452259 9.514210 6.278896 0.000000 8.866860 6.356566 12.058189 8.263040 8.177281 10.467760 7.826851 10.653953 8.717698 10.083020 3.952907 2.573510 14.312422 15.482192 5.114885 7.545592 13.068157 1.543583 16.764906 10.867859 0.000000 11.320707 11.996882 6.358762 12.194436 12.463034 10.692746 10.707673 7.793330 10.034225 8.739087 14.264357 15.486618 3.953056 2.572292 13.080653 10.873835 5.115048 16.721888 1.543840 7.549843 17.963304 0.000000 2.446184 2.548569 3.913315 3.685802 2.960957 3.388856 3.238201 2.347155 1.106433 2.199303 4.777039 6.268138 6.258419 7.441793 4.020228 2.176315 4.902717 7.267505 8.798805 2.546678 8.711699 10.011860 0.000000 2.701027 4.469572 2.670658 3.482126 4.180802 2.295845 3.756046 3.118869 2.182645 1.110095 6.859363 8.227523 4.908345 6.347889 5.766334 3.378752 4.068880 9.405564 7.396715 2.140603 10.757422 8.801289 2.838919 0.000000 3.536175 3.942002 2.589992 3.681432 4.963584 3.776262 2.421714 3.231727 2.165230 1.103471 6.302755 7.506938 4.825526 6.306817 4.968335 2.590757 4.042243 8.849067 7.319976 2.169980 10.078794 8.756823 3.026985 1.778687 0.000000 5.340546 2.651198 8.134334 5.394600 4.722963 6.939850 4.673948 6.492693 4.854278 6.283250 1.106740 2.187049 10.397995 11.510581 2.161206 3.972466 9.050751 2.813235 12.875629 6.853083 4.252539 14.030606 4.605538 7.019656 6.526218 0.000000 4.647158 2.635751 8.394072 4.347848 3.956413 6.248328 4.662663 7.005390 4.772565 6.231158 1.106357 2.189253 10.782248 12.033464 2.158796 3.928997 9.511653 2.813809 13.332763 7.133818 4.252446 14.593131 4.791534 6.752859 6.452861 1.777715 0.000000 7.104828 4.148573 9.523141 6.551956 6.786597 8.700533 5.294354 8.257790 6.479395 7.716504 2.188223 1.110050 11.691002 12.846428 2.778573 5.166465 10.498861 2.178925 14.093217 8.412968 2.799436 15.288447 6.535183 8.524159 7.612625 2.543471 3.105389 0.000000 6.600523 4.138721 9.746121 5.721317 6.278937 8.160743 5.283330 8.667335 6.418859 7.674391 2.187419 1.109941 12.034135 13.317141 2.775330 5.132841 10.898978 2.178504 14.512077 8.643568 2.797110 15.806380 6.668385 8.306298 7.549575 3.103361 2.546718 1.777362 0.000000 7.291603 8.422939 2.635371 8.082619 8.583343 6.567509 7.140746 4.641475 6.240610 4.812958 10.824823 12.122063 1.106809 2.186383 9.607044 7.216044 2.160369 13.380977 2.814769 3.944596 14.679062 4.248233 6.439885 4.670357 4.879474 10.766982 10.984094 12.120864 12.314344 0.000000 7.658344 8.129695 2.659711 8.225102 8.970220 7.267998 6.575355 4.661488 6.238495 4.865882 10.433833 11.600580 1.106780 2.187915 9.127293 6.888377 2.162196 12.934153 2.810653 3.974869 14.131050 4.254037 6.487265 5.080270 4.641493 10.380636 10.761514 11.448517 11.794729 1.779175 0.000000 8.830411 9.673882 4.138326 9.920524 9.852597 8.230710 8.714995 5.249227 7.631365 6.445906 11.959754 13.284889 2.186619 1.109805 10.888756 8.646201 2.778913 14.431547 2.178574 5.142362 15.760017 2.791692 7.484406 6.491257 6.714958 11.678700 12.197285 13.198048 13.659531 2.538332 3.103133 0.000000 9.133807 9.416880 4.153057 10.037236 10.188002 8.798861 8.258182 5.260729 7.627352 6.484771 11.603703 12.807939 2.188413 1.109879 10.465709 8.373145 2.776073 14.014475 2.178993 5.162625 15.247550 2.802409 7.520909 6.792217 6.545203 11.318878 11.993978 12.580464 13.191225 3.103317 2.548112 1.777283 0.000000 5.207022 2.121087 6.936342 4.781104 5.364195 6.690210 2.753038 5.884344 4.137946 5.209327 2.203301 2.844489 9.099469 10.302478 1.105658 2.729219 7.956951 4.281750 11.517205 5.894177 5.312416 12.755927 4.339749 6.096966 5.039668 2.534939 3.101725 2.628059 3.176296 9.513782 8.844170 10.690295 10.096741 0.000000 4.500695 2.115561 7.255300 3.556376 4.710678 5.977287 2.743341 6.465076 4.056141 5.160002 2.203313 2.837665 9.552700 10.901370 1.105726 2.678960 8.495502 4.275207 12.042688 6.235515 5.302117 13.389831 4.553859 5.799203 4.955762 3.103994 2.538504 3.170163 2.616816 9.774034 9.303616 11.273061 10.866871 1.796076 0.000000 6.336348 7.186340 2.122720 7.544670 7.285332 5.915113 6.510388 2.711636 5.124920 4.096172 9.477408 10.860415 2.200999 2.826437 8.479964 6.241299 1.105575 11.959330 4.269045 2.700925 13.333690 5.287878 4.900427 4.235725 4.602418 9.199879 9.653071 10.865989 11.252898 2.543052 3.103195 2.606837 3.148523 8.393780 8.906859 0.000000 6.727652 6.808663 2.123350 7.663154 7.714013 6.660343 5.845624 2.728928 5.091348 4.124822 8.998363 10.244014 2.202324 2.849896 7.898953 5.824215 1.105449 11.428783 4.283022 2.716349 12.698420 5.317362 4.937707 4.654317 4.310596 8.718347 9.369621 10.079599 10.648077 3.101932 2.530951 3.189475 2.630395 7.592981 8.351777 1.793131 0.000000 7.150299 5.104894 10.902459 6.729103 6.258243 8.717571 6.966152 9.410813 7.334230 8.790186 2.793087 2.177877 13.257023 14.463012 4.209177 6.402030 11.962165 1.108797 15.783580 9.635997 2.182077 17.007050 7.277255 9.330560 8.959533 3.130808 2.578616 3.092310 2.531782 13.513769 13.203789 14.632043 14.342543 4.805474 4.456831 12.101361 11.725944 0.000000 7.620415 5.115407 10.706581 7.449291 6.769779 9.226919 6.976351 9.038642 7.389952 8.829558 2.795911 2.178212 12.949454 14.034158 4.213113 6.431316 11.602118 1.108770 15.402520 9.432833 2.182096 16.530167 7.158657 9.527416 9.014953 2.580907 3.133211 2.531167 3.092202 13.340650 12.898345 14.205738 13.786388 4.464129 4.803406 11.745981 11.215744 1.774366 0.000000 9.861021 10.906411 5.102997 10.627879 11.130207 9.068929 9.520993 6.940076 8.784285 7.366362 13.277057 14.534308 2.790645 2.178207 12.037111 9.695404 4.210830 15.811430 1.108816 6.412420 17.077639 2.181950 8.930226 7.237627 7.348532 13.176128 13.496265 14.449175 14.741819 2.575931 3.119565 2.535351 3.092561 11.843581 12.214343 4.458842 4.806483 16.000006 15.733833 0.000000 10.144972 10.690031 5.126067 10.750678 11.437979 9.598941 9.118229 6.955339 8.791869 7.412627 12.967687 14.110551 2.802193 2.178533 11.667333 9.464757 4.215947 15.441712 1.108769 6.438339 16.616276 2.182558 8.969791 7.521332 7.207949 12.867268 13.323453 13.897900 14.321052 3.145693 2.583926 3.092454 2.527928 11.321901 11.853421 4.799433 4.460360 15.745927 15.365060 1.774941 0.000000 9.340680 6.592881 12.110371 8.749182 8.757046 10.953729 7.882287 10.727232 8.960574 10.266596 4.281456 2.842862 14.279759 15.401471 5.278690 7.713339 13.056223 2.198856 16.670412 10.963334 1.106372 17.832612 8.942191 11.025710 10.200202 4.478410 4.820320 2.615620 3.162804 14.719114 14.048542 15.725402 15.096193 5.243525 5.530127 13.376099 12.605255 3.108914 2.548063 17.046431 16.477861 0.000000 8.956962 6.582492 12.282578 8.138352 8.364151 10.523640 7.870196 11.042766 8.912220 10.230136 4.277745 2.840157 14.558549 15.793368 5.272897 7.686246 13.376962 2.198435 17.022823 11.137526 1.106388 18.275932 9.036248 10.852629 10.148191 4.817241 4.476000 3.162321 2.610140 14.874715 14.328570 16.111855 15.606635 5.536046 5.226825 13.689210 13.061931 2.549112 3.108677 17.291431 16.833109 1.786168 0.000000 9.580927 7.199449 12.932343 9.068540 8.747787 11.172056 8.812962 11.422781 9.536859 10.947099 4.768271 3.536100 15.200155 16.345666 6.053745 8.447077 13.915104 2.201667 17.661640 11.702763 1.105257 18.837065 9.457928 11.594141 11.009894 4.938505 4.937019 3.815462 3.812412 15.562636 15.064318 16.577199 16.106411 6.298265 6.287925 14.123364 13.544411 2.527347 2.528984 17.974215 17.550837 1.786578 1.786692 0.000000 11.616795 12.015556 6.596313 12.488900 12.708120 11.128300 10.747841 7.844311 10.190798 8.972456 14.200863 15.376116 4.281496 2.838069 13.037575 10.938555 5.275135 16.598321 2.198553 7.711125 17.803684 1.106356 10.112371 9.164854 8.969121 13.916333 14.602840 15.107528 15.742189 4.816606 4.485226 3.150144 2.614846 12.632087 13.402985 5.505519 5.245078 16.947225 16.362861 3.108552 2.550073 17.611503 18.156777 18.672216 0.000000 11.369297 12.211355 6.579414 12.383188 12.431844 10.672416 11.094507 7.833352 10.185686 8.935020 14.487594 15.770098 4.274672 2.839932 13.373096 11.141250 5.273053 16.947056 2.197940 7.691072 18.239677 1.106296 10.079199 8.932664 9.083631 14.206537 14.763512 15.621136 16.129684 4.462994 4.815621 2.605440 3.170269 13.106188 13.726256 5.212215 5.546839 17.187063 16.714255 2.546035 3.108453 18.149901 18.586752 19.075353 1.786100 0.000000 12.158307 12.891146 7.203360 12.952349 13.358366 11.471125 11.493450 8.782274 10.910165 9.562326 15.176498 16.377462 4.769932 3.535700 13.950128 11.724470 6.055161 17.646678 2.202627 8.453752 18.868140 1.105253 10.953279 9.576321 9.511560 14.985119 15.503233 16.173015 16.654232 4.937283 4.938998 3.809849 3.816477 13.620819 14.205721 6.278184 6.301222 17.932608 17.489865 2.530175 2.528579 18.731494 19.145647 19.763222 1.786798 1.786766 0.000000 2.366251 3.983547 6.728864 1.000034 3.048254 3.044722 4.318702 6.453328 3.758709 4.431176 5.279611 6.342229 9.030407 10.502205 4.649004 3.807448 8.160489 7.296306 11.506699 5.878031 8.495519 12.948738 4.519958 4.179718 4.578906 5.944346 4.668453 7.062491 6.028573 8.776197 9.033492 10.665835 10.879076 5.552903 4.153080 8.312681 8.550866 6.867890 7.791921 11.304687 11.520036 9.081306 8.294590 9.242246 13.294603 13.107614 13.683747 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4349412 0.0683326 0.0621649</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= 263 263 263 263 263 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17766 NPrTT= 88110 LenC2= 12479 LenP2D= 37124.</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= 280 RedAO= T EigKep= 2.95D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48.</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">-1471.14723217562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.90184775105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.245384424565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.66710239177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.765254640716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.51541400327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.151688388503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.95692292425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.441508920984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.04853408301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091611158765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05585335795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007319274936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05730670113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001453343179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05739020810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083506967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05740518178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014973686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715144091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000253740873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715389147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002450565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715327849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000612987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715421545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000936966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715431201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715431365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715431398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715431394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.05715431391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1472.05715431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.468588552406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.733350274041e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.654310087602e+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">IVT=      257206 IEndB=      257206 NGot=   402653184 MDV=   402491299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491299 LenY=   402412458</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">Fock matrices will be formed incrementally for  20 cycles.</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">-2.98524364e+00 -6.32814242e-01 8.18116272e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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">-0.080868288 -0.018959976 0.006967079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009447559 0.011015699 0.021620458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007723241 -0.005901398 -0.016478873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052291 -0.093321043 0.004082185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.101140054 0.071468436 0.131083612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041458600 0.027121412 -0.158113841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030625 -0.011725734 -0.031400880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003463697 0.017920145 0.035088169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053504787 0.013244007 0.013404486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007876276 0.016055893 -0.006074327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236248 0.003338575 0.000909588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002001594 0.004507592 0.005295626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006891763 0.000037787 -0.000593504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003547251 -0.003688108 -0.005285931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024388054 -0.015461196 -0.005969169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006377291 0.010576803 0.016268999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028375820 0.004726023 0.003559872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000805 -0.002144029 -0.003784853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872535 0.002296320 0.003657448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017266624 -0.020768623 -0.026544245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005165317 -0.002132645 0.002300799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005578141 -0.000414864 -0.002458463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661000 0.001749468 0.004992835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005965975 0.000536946 0.005481100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921274 -0.005129259 -0.004013078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003580306 0.006393970 0.000326300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370705 -0.003670619 0.005574665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886490 0.001830970 -0.007356079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002175375 -0.007145804 -0.002354358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000961321 0.003982599 -0.005525950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000677987 -0.007442874 -0.000041720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945306 0.007559435 0.001923924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145900 -0.002528809 0.007523068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201165 0.000675079 -0.007440698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495874 -0.005005062 -0.004636565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529982 0.006242710 0.004373111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225231 -0.000310955 0.007776370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003226308 -0.001471551 0.007139155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356342 0.007511413 0.002584695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002514010 0.002255821 -0.007060139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880608 -0.007565684 -0.002223009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002982144 0.001760011 -0.006474685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001558932 -0.006705127 -0.002103109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840376 -0.002377254 0.002810581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002136563 -0.002521871 0.006567900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354588 0.006919996 0.001774191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007224305 -0.000785045 -0.002949875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003793745 -0.002549584 0.005797137</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158113841</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024764700</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">-1472.16079693632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080449778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007561457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080333891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001158866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080455691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001217998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080456689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080457202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080457297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080457313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16080457306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-1472.16080457</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466028692771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.378889812238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.479834764364e+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">IVT=      257206 IEndB=      257206 NGot=   402653184 MDV=   402491299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491299 LenY=   402412458</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">Fock matrices will be formed incrementally for  20 cycles.</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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="280">-88.323135 -18.824904 -18.818970 -18.814206 -18.796902 -18.796712 -18.784683 -18.776310 -10.055837 -10.046195 -9.991677 -9.964550 -9.962578 -9.940023 -9.905315 -9.903866 -9.901912 -9.901231 -9.897472 -9.896295 -9.885697 -9.884925 -7.913743 -5.933527 -5.932837 -5.930249 -1.031471 -1.022956 -1.011576 -0.954315 -0.945650 -0.930621 -0.910519 -0.779745 -0.741820 -0.737681 -0.704731 -0.693654 -0.672168 -0.639793 -0.628118 -0.603397 -0.561493 -0.549632 -0.531206 -0.527931 -0.521513 -0.514008 -0.497130 -0.486290 -0.475113 -0.453573 -0.451891 -0.437799 -0.430070 -0.424001 -0.419099 -0.418472 -0.413215 -0.402023 -0.388178 -0.382856 -0.382480 -0.379030 -0.376402 -0.371215 -0.365557 -0.358751 -0.347329 -0.340130 -0.337487 -0.335303 -0.315864 -0.311137 -0.306041 -0.305926 -0.298937 -0.298677 -0.297477 -0.290839 -0.290193 -0.286887 -0.285724 -0.284611 -0.275913 -0.274112 -0.270225 -0.266075 -0.256592 -0.251809 -0.244121 -0.141708 -0.101815 -0.058481 -0.048729 -0.015616 0.004108 0.031567 0.039894 0.045937 0.074885 0.077280 0.081958 0.082923 0.092239 0.096878 0.099286 0.110012 0.124213 0.129112 0.132507 0.136710 0.137758 0.138568 0.143425 0.148877 0.154494 0.159019 0.161050 0.169165 0.171529 0.172520 0.174713 0.176057 0.178693 0.182138 0.189496 0.192788 0.194350 0.195193 0.198624 0.208847 0.216540 0.223956 0.231899 0.233964 0.235254 0.238543 0.243143 0.250162 0.257317 0.264217 0.266440 0.270354 0.271098 0.275919 0.293189 0.294316 0.296762 0.298205 0.307259 0.314025 0.319467 0.334470 0.335155 0.336472 0.340327 0.344111 0.349034 0.356689 0.361446 0.381688 0.393258 0.413556 0.421010 0.423078 0.424396 0.429127 0.443198 0.450641 0.458933 0.470733 0.474269 0.479138 0.481978 0.482563 0.493273 0.496058 0.507287 0.512212 0.520957 0.523487 0.526574 0.546095 0.592998 0.607942 0.612350 0.624208 0.637517 0.668980 0.671833 0.682863 0.713052 0.723422 0.751394 0.754896 0.764054 0.776176 0.793202 0.808759 0.816996 0.827841 0.834222 0.842731 0.847550 0.860596 0.861600 0.878446 0.898012 0.899711 0.937402 0.939919 0.948593 0.959082 0.974152 0.981057 0.983960 0.988706 0.995745 0.999812 1.000142 1.004717 1.007418 1.066502 1.068617 1.077975 1.078568 1.095104 1.119556 1.125522 1.128656 1.130705 1.133149 1.146230 1.151009 1.155852 1.157998 1.171316 1.191057 1.191635 1.221804 1.261357 1.286796 1.292208 1.303121 1.373411 1.415528 1.442501 1.449963 1.588141 1.654958 1.673976 1.734920 1.756490 5.031070 5.055939 5.067982 7.217907 22.364189 22.404250 22.472811 22.473100 22.550074 22.550885 22.573635 22.607506 22.609332 22.634786 22.650277 22.651720 22.661730 22.662985 41.346668 41.389365 41.434127 41.495474 41.502696 41.522266 41.533335 191.429508</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">121.098378 29.115033 29.115409 29.119150 29.118261 29.118392 29.116878 29.117142 15.956580 15.957404 15.954551 15.958749 15.958854 15.954067 15.957144 15.957065 15.958540 15.958535 15.958912 15.958904 15.957688 15.957688 18.407555 17.470119 17.475350 17.478002 2.482654 2.491110 2.605395 2.814836 2.811124 2.778149 2.880982 1.608677 1.419161 1.400466 1.523423 1.487833 1.853507 2.147828 1.662007 1.803835 1.599696 1.516377 1.408258 1.267087 1.461905 1.612407 1.779536 1.730210 1.970281 1.125436 1.162433 1.977421 1.801410 1.212247 2.349016 2.181187 1.305110 1.112980 1.433128 1.321882 1.658121 1.576540 1.279714 1.452381 1.524874 1.244190 1.248175 1.502589 1.441438 1.454733 1.785370 1.953221 1.189525 1.198338 1.344806 1.671990 1.817144 1.352774 1.335899 2.316196 1.029153 1.031655 2.199956 2.202541 2.234794 2.363358 2.466928 2.448364 2.436236 3.171462 2.905063 2.293921 2.947300 2.686020 2.802538 1.978633 2.106327 1.995717 1.174828 1.200788 0.956649 0.955797 1.392321 1.252736 1.187034 1.554846 1.341198 1.160889 1.523359 1.163656 1.333277 1.273331 1.248442 1.381872 1.190777 1.171112 1.367176 1.148356 1.058298 1.406327 0.968765 1.066732 1.245908 1.520471 1.791238 1.270912 1.365992 1.625913 1.799115 1.441453 1.521538 1.654017 1.401244 1.578009 1.620894 1.537188 1.460754 1.425934 1.722625 1.558137 1.450628 1.268655 1.244100 1.363547 1.236287 1.278994 1.113906 1.246828 1.705551 1.700965 1.569589 1.728882 1.837190 1.948641 1.636300 2.096483 1.595633 1.622359 2.325036 1.937651 1.893448 1.917516 2.182605 1.955751 2.005302 1.966497 2.289304 2.403603 2.413911 2.534143 3.182582 2.793543 2.808763 2.583808 2.496014 2.596021 1.942767 2.079084 1.759197 2.045609 2.240688 1.747934 2.506626 2.331485 2.324841 2.454543 2.581678 2.358419 2.448250 2.251138 2.540753 2.715518 2.651122 2.646557 2.659482 2.629413 2.548830 2.578984 2.732562 2.735083 3.026962 2.918251 2.883990 2.807576 2.810055 3.004114 3.045887 3.017034 2.926139 2.886600 2.869942 3.095034 3.039108 3.079439 3.116891 3.078754 2.783774 2.745984 2.497834 2.762306 2.841302 2.582649 2.588793 2.570028 2.571500 2.925671 2.685267 2.546230 2.549093 2.600632 2.687215 2.910630 2.768480 2.658207 2.649284 3.003271 2.604320 2.650786 3.337314 3.232452 3.901952 2.757986 2.854814 4.149084 3.926634 2.824884 2.853425 4.776763 4.991447 5.097607 5.265043 5.294490 13.807684 13.878639 13.872035 29.642769 57.407062 57.400262 57.411632 57.411560 57.407932 57.408533 57.402337 57.400705 57.401053 57.383293 57.384108 57.383291 57.370483 57.370460 105.860340 105.855970 105.853607 105.849807 105.847566 105.841727 105.840577 495.203922</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.466028692771D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16517.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:35:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O7S)]</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="1.96862"
                        y3="-0.57232"
                        z3="0.69841"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.39788"
                        y3="-2.66782"
                        z3="0.66992"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.49458"
                        y3="2.85712"
                        z3="-0.76727"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.26705"
                        y3="-1.69703"
                        z3="-0.7545"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.28526"
                        y3="-1.35673"
                        z3="2.06892"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.71779"
                        y3="0.8351"
                        z3="0.40863"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.02957"
                        y3="-1.7671"
                        z3="-1.39304"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.70323"
                        y3="1.70109"
                        z3="1.24632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00788"
                        y3="-0.35603"
                        z3="0.33419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.18216"
                        y3="0.88012"
                        z3="-0.52822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47966"
                        y3="-4.99296"
                        z3="1.3768"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.81766"
                        y3="-6.45856"
                        z3="1.01397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59898"
                        y3="4.93743"
                        z3="-1.38123"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.54931"
                        y3="6.0861"
                        z3="-0.96547"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.77579"
                        y3="-4.04594"
                        z3="0.2164"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.52203"
                        y3="-1.65554"
                        z3="-0.25557"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.45814"
                        y3="3.89626"
                        z3="-0.27293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.52193"
                        y3="-7.43864"
                        z3="2.17246"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.71332"
                        y3="7.15089"
                        z3="-2.07415"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.20417"
                        y3="1.82256"
                        z3="0.10245"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.85304"
                        y3="-8.90359"
                        z3="1.81617"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.64623"
                        y3="8.30785"
                        z3="-1.65634"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.35678"
                        y3="-0.21751"
                        z3="1.36958"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.76778"
                        y3="1.44369"
                        z3="-0.63922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.50583"
                        y3="0.59253"
                        z3="-1.5432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06526"
                        y3="-4.67983"
                        z3="2.26217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.58867"
                        y3="-4.9064"
                        z3="1.65106"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8888"
                        y3="-6.5387"
                        z3="0.73389"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.23649"
                        y3="-6.76666"
                        z3="0.11994"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.59987"
                        y3="5.34708"
                        z3="-1.62411"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.97885"
                        y3="4.44714"
                        z3="-2.29789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.16423"
                        y3="6.57439"
                        z3="-0.04626"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.54646"
                        y3="5.67318"
                        z3="-0.70657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.84586"
                        y3="-4.03429"
                        z3="-0.06159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.17923"
                        y3="-4.27749"
                        z3="-0.68535"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.05083"
                        y3="4.32584"
                        z3="0.6608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.41482"
                        y3="3.39479"
                        z3="-0.03776"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.54739"
                        y3="-7.35649"
                        z3="2.45393"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.10302"
                        y3="-7.13219"
                        z3="3.06565"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.71591"
                        y3="7.55531"
                        z3="-2.34078"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.1081"
                        y3="6.66589"
                        z3="-2.98973"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.92382"
                        y3="-9.0192"
                        z3="1.56295"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.26347"
                        y3="-9.24324"
                        z3="0.94374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.63054"
                        y3="-9.58314"
                        z3="2.65896"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.65766"
                        y3="7.93324"
                        z3="-1.40999"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.25486"
                        y3="8.82951"
                        z3="-0.7627"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.75033"
                        y3="9.0545"
                        z3="-2.46458"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.24105"
                        y3="-1.9232"
                        z3="-0.76965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 7 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.21059999999983</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/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/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-2686.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=000070207-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">000070207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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="48">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000319 0.000072 0.091895 0.024675</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">-2.821573e-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">1960.8655522289</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="1.968617"
                                 y3="-0.572321"
                                 z3="0.698406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.397883"
                                 y3="-2.667816"
                                 z3="0.669923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.494576"
                                 y3="2.857117"
                                 z3="-0.767269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.267047"
                                 y3="-1.697028"
                                 z3="-0.754501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.285263"
                                 y3="-1.356731"
                                 z3="2.068917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.717787"
                                 y3="0.835096"
                                 z3="0.408625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.02957"
                                 y3="-1.767104"
                                 z3="-1.393038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.703225"
                                 y3="1.701087"
                                 z3="1.246318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.007877"
                                 y3="-0.356028"
                                 z3="0.334188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.182164"
                                 y3="0.880124"
                                 z3="-0.528221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.479656"
                                 y3="-4.992963"
                                 z3="1.376795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.817659"
                                 y3="-6.458559"
                                 z3="1.013969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.598981"
                                 y3="4.937428"
                                 z3="-1.381227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.549311"
                                 y3="6.086102"
                                 z3="-0.965472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.775785"
                                 y3="-4.045935"
                                 z3="0.216395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.522026"
                                 y3="-1.655537"
                                 z3="-0.255572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.458139"
                                 y3="3.896256"
                                 z3="-0.27293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.521932"
                                 y3="-7.438642"
                                 z3="2.172456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.713318"
                                 y3="7.150891"
                                 z3="-2.074147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.20417"
                                 y3="1.822558"
                                 z3="0.10245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.853041"
                                 y3="-8.90359"
                                 z3="1.816168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.646225"
                                 y3="8.307852"
                                 z3="-1.656337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.356776"
                                 y3="-0.21751"
                                 z3="1.369579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.767776"
                                 y3="1.443688"
                                 z3="-0.639218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.50583"
                                 y3="0.592525"
                                 z3="-1.543197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.065264"
                                 y3="-4.679831"
                                 z3="2.262168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.588666"
                                 y3="-4.906402"
                                 z3="1.651063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8888"
                                 y3="-6.538698"
                                 z3="0.733885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.236493"
                                 y3="-6.766655"
                                 z3="0.119937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.599871"
                                 y3="5.34708"
                                 z3="-1.624107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.97885"
                                 y3="4.44714"
                                 z3="-2.297894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.164233"
                                 y3="6.574391"
                                 z3="-0.046257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.546456"
                                 y3="5.673182"
                                 z3="-0.706571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.845864"
                                 y3="-4.034288"
                                 z3="-0.061589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.179229"
                                 y3="-4.277485"
                                 z3="-0.685346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.05083"
                                 y3="4.325836"
                                 z3="0.660802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.414822"
                                 y3="3.394787"
                                 z3="-0.037763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.547392"
                                 y3="-7.356495"
                                 z3="2.453932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.103022"
                                 y3="-7.132193"
                                 z3="3.065649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.715907"
                                 y3="7.555308"
                                 z3="-2.340775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.108101"
                                 y3="6.665886"
                                 z3="-2.989727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.923823"
                                 y3="-9.019201"
                                 z3="1.562948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.263467"
                                 y3="-9.243237"
                                 z3="0.943737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.630535"
                                 y3="-9.583136"
                                 z3="2.658962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.657659"
                                 y3="7.933236"
                                 z3="-1.409991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.254857"
                                 y3="8.829512"
                                 z3="-0.762696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.750329"
                                 y3="9.054501"
                                 z3="-2.464583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.241051"
                                 y3="-1.923202"
                                 z3="-0.769645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.21059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.161049 0.000000 5.089494 5.813187 0.000000 1.861442 3.173841 5.906793 0.000000 1.610548 3.297787 6.331481 2.843910 0.000000 1.620510 4.695324 4.818226 2.822708 2.783478 0.000000 3.845877 2.337973 4.689482 3.358619 4.810578 4.905112 0.000000 4.353276 4.596027 2.331195 5.595849 5.092637 4.582250 4.410029 0.000000 2.005976 2.371017 3.714145 2.843831 3.032685 2.961069 2.459825 2.826937 0.000000 2.870552 3.750995 2.384968 3.562520 4.223369 3.047856 2.910983 2.477215 1.519189 0.000000 5.098659 2.431597 8.200660 4.790615 4.620172 6.717683 4.287254 6.806207 4.777644 6.181484 0.000000 6.520024 3.829401 9.508567 5.942649 6.063802 8.127929 5.277153 8.210849 6.195522 7.525854 1.547211 0.000000 7.452862 8.178740 2.433998 8.251486 8.681922 6.949872 6.885778 4.263833 6.144838 4.798994 10.521924 11.780433 0.000000 8.806283 9.446539 3.832436 9.718623 9.932046 8.290822 8.258617 5.246752 7.472867 6.215390 11.732633 12.990328 1.547718 0.000000 4.453097 1.499236 7.009735 3.964698 4.475899 6.005536 2.801384 5.911780 3.774045 5.017260 1.526788 2.541384 9.304690 10.571066 0.000000 2.878669 1.377193 4.644538 2.833651 3.656967 4.140145 1.250551 3.862361 1.522280 2.572823 3.715485 4.976761 7.003430 8.342745 2.449724 0.000000 6.364577 6.944110 1.500878 7.337855 7.455064 6.051895 5.947192 2.774307 4.952953 3.787121 9.254956 10.562645 1.527154 2.542773 8.133151 5.879731 0.000000 7.451310 5.003376 10.751310 7.022223 6.699306 9.058787 6.718392 9.262172 7.336440 8.752769 2.572199 1.545998 13.042619 14.210219 3.924421 6.272131 11.756221 0.000000 9.980954 10.720496 5.006720 10.760665 11.203909 9.349467 9.337936 6.690764 8.717867 7.360805 13.032220 14.252664 2.573189 1.545909 11.800195 9.541736 3.925876 15.526527 0.000000 4.019600 4.597345 1.382411 5.017091 5.113806 4.055930 3.892640 1.253892 2.503797 1.526573 6.971385 8.340093 3.721453 4.981762 5.885211 3.562393 2.452259 9.514210 6.278896 0.000000 8.866859 6.356565 12.058190 8.263040 8.177280 10.467760 7.826851 10.653953 8.717698 10.083020 3.952906 2.573510 14.312422 15.482192 5.114886 7.545591 13.068157 1.543583 16.764907 10.867860 0.000000 11.320708 11.996882 6.358761 12.194436 12.463034 10.692746 10.707673 7.793330 10.034225 8.739086 14.264357 15.486618 3.953056 2.572292 13.080653 10.873835 5.115048 16.721888 1.543839 7.549842 17.963303 0.000000 2.446184 2.548570 3.913316 3.685802 2.960957 3.388857 3.238201 2.347154 1.106433 2.199303 4.777039 6.268139 6.258419 7.441792 4.020229 2.176315 4.902717 7.267505 8.798804 2.546678 8.711699 10.011860 0.000000 2.701027 4.469572 2.670658 3.482126 4.180802 2.295845 3.756046 3.118869 2.182646 1.110095 6.859364 8.227523 4.908345 6.347889 5.766335 3.378753 4.068880 9.405565 7.396715 2.140604 10.757422 8.801289 2.838919 0.000000 3.536176 3.942002 2.589992 3.681432 4.963584 3.776262 2.421714 3.231727 2.165230 1.103471 6.302755 7.506938 4.825526 6.306816 4.968335 2.590757 4.042243 8.849067 7.319976 2.169980 10.078794 8.756823 3.026985 1.778687 0.000000 5.340545 2.651197 8.134334 5.394599 4.722962 6.939850 4.673947 6.492693 4.854278 6.283250 1.106740 2.187049 10.397994 11.510580 2.161206 3.972465 9.050751 2.813236 12.875628 6.853082 4.252540 14.030605 4.605538 7.019655 6.526217 0.000000 4.647158 2.635751 8.394073 4.347848 3.956413 6.248328 4.662663 7.005390 4.772565 6.231159 1.106358 2.189253 10.782248 12.033464 2.158796 3.928997 9.511654 2.813808 13.332763 7.133818 4.252445 14.593132 4.791534 6.752859 6.452861 1.777714 0.000000 7.104828 4.148572 9.523141 6.551956 6.786597 8.700533 5.294354 8.257789 6.479394 7.716504 2.188222 1.110051 11.691002 12.846427 2.778573 5.166465 10.498861 2.178925 14.093217 8.412968 2.799437 15.288447 6.535183 8.524159 7.612624 2.543471 3.105389 0.000000 6.600523 4.138721 9.746122 5.721317 6.278937 8.160743 5.283330 8.667335 6.418860 7.674392 2.187419 1.109942 12.034135 13.317141 2.775330 5.132842 10.898978 2.178503 14.512078 8.643569 2.797110 15.806380 6.668386 8.306299 7.549575 3.103361 2.546719 1.777362 0.000000 7.291603 8.422939 2.635370 8.082619 8.583343 6.567509 7.140746 4.641475 6.240610 4.812957 10.824823 12.122063 1.106809 2.186383 9.607044 7.216043 2.160369 13.380976 2.814770 3.944596 14.679061 4.248233 6.439884 4.670356 4.879474 10.766981 10.984094 12.120863 12.314344 0.000000 7.658344 8.129694 2.659710 8.225102 8.970220 7.267997 6.575354 4.661487 6.238495 4.865881 10.433832 11.600580 1.106780 2.187915 9.127292 6.888376 2.162196 12.934152 2.810654 3.974867 14.131050 4.254037 6.487264 5.080269 4.641492 10.380635 10.761514 11.448516 11.794729 1.779175 0.000000 8.830411 9.673882 4.138326 9.920523 9.852597 8.230710 8.714995 5.249227 7.631365 6.445906 11.959754 13.284889 2.186619 1.109805 10.888755 8.646201 2.778913 14.431547 2.178574 5.142361 15.760017 2.791692 7.484405 6.491256 6.714958 11.678699 12.197285 13.198047 13.659531 2.538332 3.103133 0.000000 9.133808 9.416881 4.153056 10.037236 10.188002 8.798862 8.258183 5.260730 7.627352 6.484771 11.603703 12.807940 2.188413 1.109879 10.465709 8.373145 2.776072 14.014475 2.178992 5.162625 15.247551 2.802409 7.520909 6.792217 6.545203 11.318877 11.993978 12.580464 13.191226 3.103317 2.548112 1.777282 0.000000 5.207022 2.121086 6.936343 4.781103 5.364194 6.690210 2.753038 5.884343 4.137945 5.209327 2.203300 2.844489 9.099468 10.302477 1.105658 2.729218 7.956951 4.281750 11.517205 5.894177 5.312417 12.755927 4.339749 6.096966 5.039668 2.534938 3.101725 2.628059 3.176296 9.513782 8.844170 10.690295 10.096741 0.000000 4.500695 2.115561 7.255301 3.556376 4.710678 5.977287 2.743341 6.465076 4.056141 5.160003 2.203314 2.837666 9.552700 10.901370 1.105727 2.678960 8.495502 4.275207 12.042688 6.235515 5.302117 13.389831 4.553860 5.799204 4.955762 3.103994 2.538505 3.170163 2.616816 9.774034 9.303616 11.273061 10.866871 1.796076 0.000000 6.336348 7.186340 2.122720 7.544669 7.285332 5.915113 6.510388 2.711635 5.124920 4.096171 9.477407 10.860415 2.200999 2.826437 8.479964 6.241298 1.105575 11.959330 4.269045 2.700924 13.333690 5.287879 4.900426 4.235725 4.602418 9.199878 9.653071 10.865988 11.252898 2.543052 3.103195 2.606837 3.148523 8.393779 8.906859 0.000000 6.727652 6.808663 2.123349 7.663154 7.714013 6.660343 5.845624 2.728928 5.091348 4.124822 8.998362 10.244014 2.202325 2.849896 7.898953 5.824215 1.105449 11.428782 4.283022 2.716348 12.698420 5.317362 4.937707 4.654316 4.310596 8.718346 9.369620 10.079599 10.648077 3.101932 2.530951 3.189475 2.630396 7.592980 8.351777 1.793131 0.000000 7.150299 5.104894 10.902460 6.729103 6.258243 8.717572 6.966152 9.410813 7.334230 8.790187 2.793087 2.177877 13.257023 14.463012 4.209178 6.402030 11.962165 1.108797 15.783580 9.635998 2.182077 17.007050 7.277256 9.330561 8.959533 3.130809 2.578615 3.092311 2.531782 13.513769 13.203789 14.632043 14.342543 4.805474 4.456831 12.101361 11.725943 0.000000 7.620415 5.115407 10.706582 7.449291 6.769779 9.226920 6.976350 9.038642 7.389952 8.829559 2.795911 2.178212 12.949454 14.034158 4.213113 6.431316 11.602118 1.108770 15.402520 9.432833 2.182095 16.530167 7.158658 9.527416 9.014952 2.580908 3.133210 2.531167 3.092201 13.340649 12.898344 14.205738 13.786389 4.464129 4.803407 11.745980 11.215743 1.774366 0.000000 9.861021 10.906411 5.102996 10.627879 11.130208 9.068929 9.520993 6.940077 8.784285 7.366362 13.277057 14.534308 2.790645 2.178207 12.037111 9.695404 4.210830 15.811430 1.108816 6.412419 17.077639 2.181950 8.930225 7.237627 7.348532 13.176127 13.496266 14.449175 14.741819 2.575931 3.119565 2.535351 3.092561 11.843581 12.214343 4.458843 4.806483 16.000006 15.733833 0.000000 10.144973 10.690030 5.126066 10.750678 11.437979 9.598940 9.118228 6.955339 8.791869 7.412627 12.967686 14.110551 2.802192 2.178533 11.667333 9.464757 4.215947 15.441711 1.108770 6.438338 16.616276 2.182558 8.969790 7.521331 7.207948 12.867267 13.323453 13.897900 14.321052 3.145693 2.583926 3.092454 2.527928 11.321901 11.853420 4.799433 4.460361 15.745927 15.365060 1.774941 0.000000 9.340680 6.592881 12.110371 8.749182 8.757046 10.953729 7.882287 10.727231 8.960574 10.266596 4.281456 2.842862 14.279758 15.401471 5.278690 7.713339 13.056223 2.198855 16.670412 10.963334 1.106373 17.832612 8.942192 11.025710 10.200202 4.478411 4.820320 2.615620 3.162804 14.719113 14.048542 15.725402 15.096193 5.243525 5.530127 13.376098 12.605255 3.108914 2.548063 17.046431 16.477860 0.000000 8.956962 6.582492 12.282579 8.138353 8.364152 10.523641 7.870197 11.042766 8.912220 10.230137 4.277745 2.840157 14.558549 15.793368 5.272897 7.686247 13.376963 2.198435 17.022824 11.137527 1.106388 18.275932 9.036249 10.852630 10.148192 4.817241 4.476000 3.162321 2.610140 14.874715 14.328569 16.111855 15.606635 5.536046 5.226825 13.689210 13.061931 2.549113 3.108677 17.291431 16.833109 1.786168 0.000000 9.580927 7.199448 12.932344 9.068540 8.747787 11.172056 8.812961 11.422781 9.536858 10.947099 4.768271 3.536099 15.200154 16.345666 6.053745 8.447077 13.915105 2.201667 17.661640 11.702763 1.105257 18.837065 9.457928 11.594141 11.009894 4.938505 4.937019 3.815463 3.812412 15.562636 15.064317 16.577199 16.106411 6.298265 6.287925 14.123363 13.544411 2.527346 2.528984 17.974215 17.550837 1.786579 1.786692 0.000000 11.616795 12.015556 6.596312 12.488900 12.708119 11.128300 10.747841 7.844310 10.190798 8.972455 14.200863 15.376116 4.281496 2.838068 13.037575 10.938555 5.275134 16.598321 2.198552 7.711124 17.803684 1.106355 10.112370 9.164853 8.969121 13.916332 14.602840 15.107527 15.742189 4.816606 4.485226 3.150143 2.614845 12.632086 13.402985 5.505518 5.245078 16.947225 16.362861 3.108552 2.550073 17.611502 18.156777 18.672216 0.000000 11.369297 12.211355 6.579413 12.383188 12.431844 10.672415 11.094507 7.833352 10.185686 8.935020 14.487594 15.770098 4.274672 2.839932 13.373096 11.141250 5.273052 16.947055 2.197939 7.691071 18.239676 1.106297 10.079198 8.932664 9.083630 14.206536 14.763512 15.621135 16.129684 4.462994 4.815622 2.605440 3.170268 13.106187 13.726256 5.212214 5.546839 17.187062 16.714255 2.546035 3.108453 18.149901 18.586752 19.075352 1.786100 0.000000 12.158307 12.891145 7.203358 12.952348 13.358365 11.471125 11.493450 8.782273 10.910165 9.562325 15.176498 16.377462 4.769932 3.535699 13.950128 11.724470 6.055161 17.646678 2.202626 8.453751 18.868140 1.105253 10.953278 9.576321 9.511559 14.985118 15.503233 16.173015 16.654232 4.937282 4.938998 3.809849 3.816476 13.620818 14.205720 6.278184 6.301222 17.932608 17.489865 2.530174 2.528580 18.731493 19.145647 19.763222 1.786798 1.786766 0.000000 2.366251 3.983547 6.728865 1.000034 3.048254 3.044722 4.318702 6.453328 3.758709 4.431176 5.279612 6.342229 9.030407 10.502205 4.649004 3.807449 8.160489 7.296306 11.506700 5.878032 8.495519 12.948738 4.519958 4.179719 4.578906 5.944345 4.668453 7.062491 6.028574 8.776197 9.033492 10.665835 10.879076 5.552903 4.153080 8.312681 8.550866 6.867891 7.791921 11.304687 11.520036 9.081306 8.294591 9.242246 13.294602 13.107614 13.683747 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O7S</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="-1.147284"
                                 y3="2.48798"
                                 z3="-0.195589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.530783"
                                 y3="-0.351624"
                                 z3="-0.073896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.263899"
                                 y3="-0.012588"
                                 z3="0.242102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.999385"
                                 y3="2.378058"
                                 z3="1.455716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.24203"
                                 y3="2.670118"
                                 z3="-1.362732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.054771"
                                 y3="3.567683"
                                 z3="-0.071672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.109127"
                                 y3="-0.850108"
                                 z3="1.713987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.821747"
                                 y3="-0.393511"
                                 z3="-1.549425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.376515"
                                 y3="0.638351"
                                 z3="-0.102194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.01341"
                                 y3="0.732321"
                                 z3="0.503789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.85293"
                                 y3="-1.009795"
                                 z3="-0.369035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.084072"
                                 y3="-1.752335"
                                 z3="0.202616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.634302"
                                 y3="-0.554122"
                                 z3="0.352918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.879071"
                                 y3="-1.131436"
                                 z3="-0.363106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.651018"
                                 y3="-1.114856"
                                 z3="0.56662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.356984"
                                 y3="-0.258635"
                                 z3="0.640393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.392648"
                                 y3="-0.626987"
                                 z3="-0.533188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.316814"
                                 y3="-1.656675"
                                 z3="-0.72545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="8.149002"
                                 y3="-1.074505"
                                 z3="0.516592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.038211"
                                 y3="0.044587"
                                 z3="-0.39467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.550376"
                                 y3="-2.391992"
                                 z3="-0.159515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="9.396826"
                                 y3="-1.632714"
                                 z3="-0.200887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.359015"
                                 y3="0.392308"
                                 z3="-1.180781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.330121"
                                 y3="1.789569"
                                 z3="0.623088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.023924"
                                 y3="0.278139"
                                 z3="1.509402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.584632"
                                 y3="-1.430925"
                                 z3="-1.356729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.094317"
                                 y3="0.057884"
                                 z3="-0.529724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.834739"
                                 y3="-2.821372"
                                 z3="0.367549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.344763"
                                 y3="-1.33468"
                                 z3="1.19739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.819022"
                                 y3="0.500428"
                                 z3="0.633682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.44746"
                                 y3="-1.11046"
                                 z3="1.291289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.062202"
                                 y3="-0.570466"
                                 z3="-1.303022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.68758"
                                 y3="-2.183939"
                                 z3="-0.658742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.315427"
                                 y3="-2.158049"
                                 z3="0.713613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.841547"
                                 y3="-0.662323"
                                 z3="1.557349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.51169"
                                 y3="-0.059504"
                                 z3="-1.47451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.111806"
                                 y3="-1.665963"
                                 z3="-0.785525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.564065"
                                 y3="-0.588753"
                                 z3="-0.892303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.057536"
                                 y3="-2.074754"
                                 z3="-1.719108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.333905"
                                 y3="-0.024535"
                                 z3="0.821298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.970703"
                                 y3="-1.643682"
                                 z3="1.451267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.340064"
                                 y3="-3.468485"
                                 z3="-0.014625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.847357"
                                 y3="-1.973344"
                                 z3="0.820603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.41735"
                                 y3="-2.306322"
                                 z3="-0.839668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.247707"
                                 y3="-2.689458"
                                 z3="-0.492566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.61506"
                                 y3="-1.058381"
                                 z3="-1.120891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.290698"
                                 y3="-1.584315"
                                 z3="0.447368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.455815"
                                 y3="3.252222"
                                 z3="1.621779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 7 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.21059999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4349412 0.0683326 0.0621649</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= 17766 NPrTT= 88110 LenC2= 12479 LenP2D= 37124.</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= 280 RedAO= T EigKep= 2.95D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48.</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">-1471.21739974310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.42124644953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203846706427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.24732605390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173920395630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.44256916127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.804756892625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.44256638092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002780348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.90955318903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.533013191892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1470.69275989950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.783206710466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.05518554006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.637574359442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1471.83255922965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.777373689597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.03392584911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201366619454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.02048579032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013440058789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.11104546580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090559675479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.15758257136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046537105562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.15982173086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002239159508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16065508677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833355909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16073392325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078836479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16073835190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004428648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074167585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003323947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074197151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074199588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074199753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074199760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1472.16074199766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1472.16074200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.466028926257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.378889927239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.479834706755e+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">IVT=      257674 IEndB=      257674 NGot=   402653184 MDV=   402490831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402490831 LenY=   402411990</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">Fock matrices will be formed incrementally for  20 cycles.</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652420 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 570000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.10D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.53D+02 5.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.97D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 8.89D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.94D-08 2.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.43D-12 2.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.68D-15 5.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 669 with 147 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 209.51 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">271.489 -1.984 186.750 6.790 -4.236 170.304</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.502 12.665 347.202 41.839 -25.417 383.500</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">PT4710.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:55:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-88.32313 -18.82491 -18.81898 -18.81421 -18.79690 -18.79671 -18.78469 -18.77632 -10.05584 -10.04621 -9.99167 -9.96455 -9.96257 -9.94002 -9.90531 -9.90387 -9.90190 -9.90123 -9.89747 -9.89630 -9.88569 -9.88493 -7.91374 -5.93353 -5.93283 -5.93025 -1.03147 -1.02296 -1.01158 -0.95432 -0.94565 -0.93062 -0.91052 -0.77975 -0.74182 -0.73768 -0.70473 -0.69365 -0.67217 -0.63979 -0.62812 -0.60340 -0.56149 -0.54963 -0.53121 -0.52793 -0.52151 -0.51401 -0.49713 -0.48629 -0.47512 -0.45357 -0.45189 -0.43780 -0.43007 -0.42400 -0.41910 -0.41847 -0.41321 -0.40202 -0.38818 -0.38286 -0.38248 -0.37903 -0.37640 -0.37121 -0.36556 -0.35875 -0.34733 -0.34013 -0.33749 -0.33531 -0.31586 -0.31114 -0.30604 -0.30593 -0.29893 -0.29868 -0.29748 -0.29084 -0.29020 -0.28689 -0.28572 -0.28461 -0.27591 -0.27411 -0.27023 -0.26607 -0.25659 -0.25181 -0.24413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.14171 -0.10182 -0.05849 -0.04873 -0.01561 0.00415 0.03156 0.03989 0.04593 0.07488 0.07728 0.08196 0.08292 0.09228 0.09688 0.09928 0.11001 0.12422 0.12912 0.13251 0.13671 0.13776 0.13857 0.14343 0.14889 0.15449 0.15903 0.16105 0.16918 0.17153 0.17253 0.17472 0.17605 0.17870 0.18213 0.18949 0.19278 0.19435 0.19517 0.19862 0.20881 0.21653 0.22394 0.23190 0.23396 0.23525 0.23853 0.24315 0.25016 0.25727 0.26419 0.26643 0.27035 0.27109 0.27589 0.29319 0.29432 0.29675 0.29821 0.30726 0.31400 0.31947 0.33446 0.33515 0.33647 0.34032 0.34411 0.34901 0.35667 0.36146 0.38170 0.39329 0.41355 0.42102 0.42307 0.42438 0.42914 0.44321 0.45063 0.45894 0.47072 0.47426 0.47915 0.48198 0.48256 0.49327 0.49606 0.50731 0.51222 0.52098 0.52351 0.52658 0.54612 0.59301 0.60795 0.61235 0.62420 0.63750 0.66899 0.67184 0.68287 0.71306 0.72342 0.75139 0.75489 0.76405 0.77616 0.79319 0.80874 0.81696 0.82784 0.83421 0.84273 0.84755 0.86059 0.86160 0.87842 0.89801 0.89971 0.93740 0.93992 0.94858 0.95908 0.97415 0.98107 0.98396 0.98871 0.99574 0.99981 1.00014 1.00472 1.00742 1.06650 1.06862 1.07798 1.07857 1.09511 1.11955 1.12552 1.12865 1.13070 1.13315 1.14622 1.15100 1.15585 1.15799 1.17130 1.19105 1.19163 1.22181 1.26133 1.28678 1.29220 1.30310 1.37340 1.41554 1.44249 1.44995 1.58815 1.65495 1.67398 1.73490 1.75648 5.03109 5.05594 5.06798 7.21792 22.36418 22.40424 22.47282 22.47310 22.55008 22.55089 22.57363 22.60751 22.60933 22.63479 22.65028 22.65172 22.66174 22.66299 41.34666 41.38937 41.43413 41.49547 41.50269 41.52226 41.53333 191.42951</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">1.034477 -0.238564 -0.249080 -0.564788 -0.483376 -0.503108 -0.213321 -0.245230 -0.485939 -0.562358 -0.383208 -0.345397 -0.382511 -0.344641 -0.275820 0.339871 -0.279278 -0.352286 -0.352265 0.281385 -0.692036 -0.691460 0.367200 0.308687 0.307642 0.212619 0.221204 0.189632 0.189982 0.212669 0.212264 0.190948 0.190461 0.231400 0.234347 0.230027 0.229026 0.200043 0.199018 0.198477 0.198427 0.210386 0.210338 0.219792 0.210596 0.211021 0.219464 0.383262</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.034477 -0.238564 -0.249080 -0.181525 -0.483376 -0.503108 -0.213321 -0.245230 -0.118739 0.053970 0.050616 0.034217 0.042422 0.036769 0.189927 0.339871 0.179775 0.046775 0.044638 0.281385 -0.051520 -0.050379</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13180491e-01 -9.44919631e-01 5.93363438e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71488582e+02 -1.98360643e+00 1.86750084e+02 6.79049344e+00 -4.23613144e+00 1.70304431e+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">-12.8195 -4.4112 -0.0011 0.0013 0.0020 0.4020 5.6220 14.3719 19.9309</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">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|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="138">-1.0531 12.4598 19.5629 26.8726 31.8407 33.8799 41.7662 51.6474 51.8238 61.2730 87.9611 94.1433 102.5083 106.6205 117.7472 117.9323 125.4000 143.9843 153.8832 173.8224 177.5392 183.3546 211.6445 225.8796 230.4096 233.1313 242.8169 267.0417 275.9489 299.9378 316.9738 322.0144 366.9661 400.0019 416.8207 443.9307 461.9526 477.0847 529.1004 543.5974 566.7043 648.7813 667.3294 729.3330 729.9292 753.9925 761.6750 763.1286 841.8448 842.6697 843.5204 846.9165 865.1221 889.4987 900.6599 914.3168 937.9307 964.4182 964.8960 967.8215 987.5922 1020.1919 1020.8476 1039.9156 1067.6735 1068.8270 1076.2094 1077.2863 1107.1143 1127.0315 1127.2569 1147.5456 1149.0124 1149.3459 1160.0323 1166.0859 1202.7204 1202.8942 1211.1761 1252.3948 1252.5834 1258.2866 1258.7569 1282.7557 1285.0951 1289.3216 1292.2144 1294.9358 1316.5655 1317.3602 1353.4997 1355.0990 1358.8907 1372.6075 1376.0620 1388.9882 1391.3945 1434.1200 1465.4110 1466.5237 1466.5975 1466.9063 1472.6996 1473.8170 1477.6500 1478.2408 1481.7697 1482.6425 1489.2857 1489.9016 1629.2320 1631.9292 2957.3993 2959.4676 2971.6309 2972.0955 2972.5142 2973.5513 2974.3179 2993.2132 2995.4144 2998.9753 3000.1847 3004.7000 3006.4773 3026.6710 3027.2243 3040.1434 3049.9797 3051.2584 3070.0818 3070.1606 3070.7628 3074.4146 3075.1233 3081.8246 3082.0390 3495.4963</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.5587 4.1270 4.6144 2.2625 3.9198 3.6965 3.2404 3.4630 4.6321 4.3391 5.4939 2.4723 2.0870 3.8537 2.1206 2.2816 1.5273 4.0409 4.6706 3.5161 3.6761 4.2452 4.3164 5.8549 1.1131 1.1072 4.8287 4.4978 4.0010 7.3027 4.6858 4.7876 3.8227 9.0338 4.2374 3.3295 3.7491 6.2378 9.6118 3.5089 4.6344 5.7409 6.7469 1.0679 1.0683 6.5122 1.1368 1.1072 2.1176 1.6668 1.4015 6.3653 4.1347 2.6406 2.5983 3.0215 5.1909 1.1979 1.1611 9.5763 2.7535 3.6715 3.6652 1.1781 2.4093 2.3964 2.5702 2.5790 3.2668 2.6337 2.6500 1.7476 1.4789 1.8010 2.8126 1.3275 1.4219 1.4279 1.3845 1.2897 1.2845 1.2214 1.2271 1.0956 1.0854 1.4873 1.0891 1.0928 1.3358 1.3622 1.5168 1.5495 1.6854 1.5495 1.6794 1.2228 1.2203 1.0830 1.0831 1.0701 1.0797 1.0706 1.0709 1.0702 1.0422 1.0428 1.0729 1.0727 1.0932 1.0933 10.1549 9.4885 1.0587 1.0586 1.0588 1.0587 1.0672 1.0369 1.0372 1.0598 1.0610 1.0983 1.0990 1.0565 1.0565 1.1030 1.1029 1.0850 1.1041 1.1042 1.0927 1.0999 1.1012 1.0992 1.0993 1.1081 1.1083 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0000 0.0004 0.0010 0.0010 0.0023 0.0025 0.0033 0.0054 0.0073 0.0096 0.0250 0.0129 0.0129 0.0258 0.0173 0.0187 0.0142 0.0494 0.0652 0.0626 0.0683 0.0841 0.1139 0.1760 0.0348 0.0355 0.1677 0.1890 0.1795 0.3871 0.2774 0.2925 0.3033 0.8516 0.4338 0.3866 0.4714 0.8365 1.5854 0.6109 0.8769 1.4237 1.7703 0.3347 0.3354 2.1813 0.3886 0.3799 0.8842 0.6974 0.5876 2.6900 1.8233 1.2310 1.2418 1.4882 2.6905 0.6565 0.6369 5.2849 1.5823 2.2514 2.2505 0.7506 1.6181 1.6129 1.7539 1.7634 2.3592 1.9710 1.9840 1.3559 1.1504 1.4017 2.2300 1.0635 1.2118 1.2173 1.1966 1.1919 1.1874 1.1393 1.1456 1.0622 1.0561 1.4567 1.0715 1.0797 1.3642 1.3928 1.6372 1.6765 1.8337 1.7201 1.8737 1.3900 1.3919 1.3123 1.3704 1.3560 1.3683 1.3573 1.3684 1.3696 1.3407 1.3426 1.3879 1.3893 1.4286 1.4299 15.8815 14.8885 5.4554 5.4626 5.5090 5.5098 5.5557 5.4017 5.4060 5.5945 5.6087 5.8201 5.8285 5.6196 5.6265 5.9533 5.9547 5.9083 6.0514 6.0567 6.0682 6.1083 6.1178 6.1215 6.1246 6.2006 6.2025 7.6774</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O7S/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2/h12,17H,3-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,18,14,12,13,11,17,15,10,9,20,16,8,7,4,5,6,3,2,1/E:(18,19)/CRV:13.3,14.3,15.1,16.1,18.1,19.1/rA:48SOOOO1O1O1O1CCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s1;s9;;s11;;s13;s2s11;s2s7s9;s3s13;s12;s14;s3s8s10;s18;s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
