<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006531</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="1.6072"
                        y3="0.5989"
                        z3="-1.2039"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.6064"
                        y3="-0.5968"
                        z3="-1.1899"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.8780"
                        y3="0.4624"
                        z3="-2.4409"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-4.8971"
                        y3="-0.4764"
                        z3="-2.4285"/>
                  <atom elementType="P"
                        id="a5"
                        x3="3.6468"
                        y3="0.0690"
                        z3="-0.9646"/>
                  <atom elementType="P"
                        id="a6"
                        x3="-3.6567"
                        y3="-0.0766"
                        z3="-0.9616"/>
                  <atom elementType="O" id="a7" x3="1.3510" y3="0.3979" z3="1.4420"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.3330"
                        y3="-0.3803"
                        z3="1.4531"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.6936"
                        y3="-1.5067"
                        z3="-0.5304"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.1536"
                        y3="0.7091"
                        z3="0.4524"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.1530"
                        y3="-0.7138"
                        z3="0.4604"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.7038"
                        y3="1.5002"
                        z3="-0.5313"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7629"
                        y3="-0.1355"
                        z3="0.2452"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7528"
                        y3="0.1462"
                        z3="0.2493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7520"
                        y3="-0.1539"
                        z3="2.6126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7261"
                        y3="0.1778"
                        z3="2.6167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3264"
                        y3="-2.5167"
                        z3="-1.4555"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2875"
                        y3="2.1131"
                        z3="0.5977"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.2832"
                        y3="-2.1177"
                        z3="0.6104"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3447"
                        y3="2.5084"
                        z3="-1.4617"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4635"
                        y3="-3.8691"
                        z3="-0.7893"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.7691"
                        y3="2.4201"
                        z3="1.9997"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.7549"
                        y3="-2.4218"
                        z3="2.0164"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.4800"
                        y3="3.8624"
                        z3="-0.7982"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.9526"
                        y3="-1.2157"
                        z3="0.2372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9433"
                        y3="1.2262"
                        z3="0.2360"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9207"
                        y3="-1.2368"
                        z3="2.6213"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2468"
                        y3="0.2800"
                        z3="3.4863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8948"
                        y3="1.2607"
                        z3="2.6206"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2150"
                        y3="-0.2514"
                        z3="3.4960"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2928"
                        y3="-2.3618"
                        z3="-1.7781"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9788"
                        y3="-2.4737"
                        z3="-2.3320"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0096"
                        y3="2.4952"
                        z3="-0.1292"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3212"
                        y3="2.5940"
                        z3="0.4208"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0093"
                        y3="-2.5031"
                        z3="-0.1106"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.3171"
                        y3="-2.5972"
                        z3="0.4284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.3131"
                        y3="2.3544"
                        z3="-1.7907"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0029"
                        y3="2.4616"
                        z3="-2.3336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.4926"
                        y3="-4.0302"
                        z3="-0.4516"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8244"
                        y3="-3.9273"
                        z3="0.0981"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.1872"
                        y3="-4.6735"
                        z3="-1.4767"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0626"
                        y3="2.0344"
                        z3="2.7422"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.7307"
                        y3="1.9331"
                        z3="2.1924"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8830"
                        y3="3.4976"
                        z3="2.1470"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.8656"
                        y3="-3.4992"
                        z3="2.1674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7161"
                        y3="-1.9361"
                        z3="2.2143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.0441"
                        y3="-2.0328"
                        z3="2.7532"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.2099"
                        y3="4.6654"
                        z3="-1.4896"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.8350"
                        y3="3.9242"
                        z3="0.0846"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.5071"
                        y3="4.0224"
                        z3="-0.4540"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 12 H 26 O 6 P 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.3323219999998</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/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/CRV:19.4,20.4,21.1,22.1/rA:50SSS1S1P4P4OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-10818.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=000006531.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000006531</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 32 32 31 31 16 16 16 16 16 16 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="50">31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 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 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="50">0 0 0 0 1 1 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="50">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 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="50">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 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">5 13 6 14 5 6 9 10 11 12 13 15 14 16 17 18 19 20 14 25 26 16 27 28 29 30 21 31 32 22 33 34 23 35 36 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.1209 1.8309 2.1275 1.8308 1.9622 1.9622 1.6351 1.6354 1.6354 1.6351 1.4362 1.426 1.4363 1.4261 1.418 1.4178 1.4179 1.4181 1.5417 1.0968 1.0968 1.5149 1.096 1.0938 1.096 1.0938 1.5138 1.0938 1.0935 1.5139 1.0935 1.0938 1.5139 1.0934 1.0938 1.5139 1.0937 1.0934 1.095 1.0951 1.0936 1.0951 1.095 1.0935 1.0935 1.095 1.0952 1.0935 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 6 1 1 1 3 3 9 2 2 2 4 4 11 13 14 5 5 6 6 1 1 1 7 7 14 2 2 2 8 8 13 7 7 7 16 16 27 8 8 8 15 15 29 9 9 9 21 21 31 10 10 10 22 22 33 11 11 11 23 23 35 12 12 12 24 24 37 17 17 17 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 20 20 20 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 14 3 9 10 9 10 10 4 11 12 11 12 12 15 16 17 18 19 20 7 14 25 14 25 25 8 13 26 13 26 26 16 27 28 27 28 28 15 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">104.7116 105.4101 117.9334 107.3533 107.3373 112.0271 112.2711 97.9454 118.6303 106.8878 106.9646 112.26 112.0246 97.942 111.6126 111.6224 120.3803 120.3746 120.3747 120.3732 108.7682 112.4695 108.0309 109.4209 107.52 110.4896 108.7682 112.4662 108.0056 109.4145 107.5156 110.5284 109.1077 108.9161 108.1904 111.5007 110.6317 108.4196 109.1073 108.9097 108.1884 111.5032 110.633 108.4243 109.0118 109.6485 109.9029 109.9924 109.5026 108.7723 109.0119 109.8921 109.5956 109.5529 109.9791 108.7989 109.0116 109.8898 109.5937 109.5539 109.9795 108.8018 109.0068 109.6395 109.8948 110.0034 109.5092 108.7768 110.6264 110.5626 110.9547 106.9022 108.8495 108.8328 110.5644 110.6197 110.9604 106.8938 108.8403 108.8493 110.9587 110.6263 110.5637 108.8567 108.8293 106.893 110.952 110.5579 110.6272 108.8313 108.8525 106.9076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 13 5 5 5 14 14 14 6 6 6 1 3 10 1 3 9 2 4 12 2 4 11 15 15 15 13 13 13 16 16 16 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 1 1 1 7 7 7 25 25 25 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 13 13 13 6 6 6 14 14 14 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 9 10 7 14 25 4 11 12 8 13 26 17 17 17 18 18 18 19 19 19 20 20 20 1 14 25 16 27 28 2 13 26 15 29 30 21 31 32 22 33 34 23 35 36 24 37 38 2 8 26 2 8 26 2 8 26 8 29 30 8 29 30 8 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">172.0493 44.4285 -60.0055 58.6297 -179.9998 -57.7922 171.9103 -60.0097 44.0882 58.6354 179.9956 -57.7677 68.9673 -62.017 179.9967 -68.9568 62.2022 -179.9991 -69.4975 62.2109 -179.9993 69.5638 -62.0262 -179.997 -178.9594 57.8235 -62.2102 -60.2033 61.7175 179.3752 -178.9907 57.8005 -62.2736 -60.1832 61.7363 179.3951 179.9981 -59.5377 59.9789 -179.9946 -59.9203 59.5897 179.9987 -59.9273 59.5838 -179.9975 -59.5284 59.9833 62.7926 -176.2169 -58.006 -176.2102 -55.2197 62.9912 -58.0132 62.9773 -178.8118 59.9764 -60.3624 178.8856 -60.3692 179.292 58.5401 178.8875 58.5487 -62.2033 -59.0902 59.1383 179.9921 -179.3428 -61.1143 59.7395 61.1758 179.4043 -59.7419 -59.0958 59.1193 -179.964 -179.3792 -61.1641 59.7526 61.0838 179.2989 -59.7845 -179.957 59.1137 -59.1042 59.762 -61.1674 -179.3852 -59.7796 179.2911 61.0732 179.9941 59.1471 -59.0857 59.7489 -61.098 -179.3309 -59.7489 179.4042 61.1713</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 114102 LenC2= 19036 LenP2D= 52224.</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= 340 RedAO= T EigKep= 3.03D-03 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 16 out of a maximum of 254</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="144">0.00265 0.00580 0.00582 0.00583 0.00611 0.00776 0.01189 0.01226 0.01290 0.01440 0.01454 0.01516 0.01599 0.01956 0.02174 0.02986 0.03060 0.03237 0.03515 0.04458 0.04865 0.05382 0.05449 0.05652 0.05656 0.05662 0.05678 0.05697 0.05702 0.05711 0.05713 0.05715 0.05769 0.05797 0.05815 0.05849 0.05854 0.05856 0.05867 0.05876 0.05955 0.06408 0.06738 0.09050 0.09523 0.10035 0.10649 0.11206 0.11223 0.11233 0.11395 0.11459 0.11612 0.11657 0.12006 0.12194 0.12718 0.13047 0.13344 0.13471 0.13488 0.13544 0.14185 0.15883 0.15971 0.15985 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16020 0.16030 0.16076 0.16494 0.16806 0.18557 0.19505 0.19824 0.21590 0.21760 0.21964 0.21973 0.21992 0.21994 0.22440 0.22830 0.23261 0.23576 0.24047 0.25001 0.25069 0.25095 0.25555 0.25891 0.29174 0.29949 0.30327 0.30971 0.30981 0.31024 0.31321 0.33924 0.34056 0.34116 0.34135 0.34223 0.34227 0.34234 0.34237 0.34242 0.34244 0.34246 0.34260 0.34364 0.34376 0.34388 0.34396 0.34401 0.34404 0.34406 0.34409 0.34413 0.34415 0.34419 0.34436 0.34560 0.35006 0.36583 0.38291 0.38609 0.39318 0.41059 0.41388 0.42662 0.42776 0.42867 0.42991 0.43829 0.44089 0.44994 0.45101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.84385343D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148367 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 R48 R49 R50 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 A88 A89 A90 A91 A92 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</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">0.000074 0.000012 0.008786 0.001484</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.060043e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">5 13 6 14 5 6 9 10 11 12 13 15 14 16 17 18 19 20 14 25 26 16 27 28 29 30 21 31 32 22 33 34 23 35 36 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.3205 1.886 2.3206 1.886 2.0595 2.0595 1.7307 1.7275 1.7276 1.7306 1.4761 1.4839 1.4761 1.4839 1.4967 1.4972 1.4972 1.4967 1.5448 1.1088 1.1088 1.5301 1.1094 1.1026 1.1094 1.1026 1.5246 1.1074 1.1063 1.5247 1.1068 1.1056 1.5248 1.1068 1.1056 1.5246 1.1074 1.1063 1.1029 1.103 1.1057 1.1033 1.1029 1.1057 1.1057 1.1029 1.1033 1.1057 1.103 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 6 1 1 1 3 3 9 2 2 2 4 4 11 13 14 5 5 6 6 1 1 1 7 7 14 2 2 2 8 8 13 7 7 7 16 16 27 8 8 8 15 15 29 9 9 9 21 21 31 10 10 10 22 22 33 11 11 11 23 23 35 12 12 12 24 24 37 17 17 17 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 20 20 20 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 14 3 9 10 9 10 10 4 11 12 11 12 12 15 16 17 18 19 20 7 14 25 14 25 25 8 13 26 13 26 26 16 27 28 27 28 28 15 29 30 29 30 30 21 31 32 31 32 32 22 33 34 33 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">96.5207 96.5168 112.8081 103.2114 104.0466 119.8411 120.4784 93.3838 112.8116 104.0677 103.1978 120.4826 119.8385 93.3693 110.8676 110.8642 117.4584 117.5681 117.5861 117.4578 106.068 111.377 108.6432 109.448 110.5103 110.698 106.0728 111.3739 108.6424 109.4455 110.5058 110.7037 109.0235 109.7555 105.1314 110.4752 112.2338 110.0703 109.0215 109.7551 105.1344 110.4777 112.2302 110.0708 105.729 108.6472 108.6373 111.6448 112.3088 109.7003 105.6247 108.8585 108.1314 112.0175 111.8993 110.1005 105.62 108.8564 108.1382 112.0177 111.8929 110.1066 105.7306 108.6409 108.6448 111.6482 112.3 109.7031 110.818 110.7532 109.4902 108.8443 108.5717 108.2982 110.59 110.9242 109.5754 108.6466 108.4577 108.5849 109.5776 110.9239 110.5899 108.5846 108.4572 108.6455 109.4891 110.7545 110.8176 108.2985 108.5722 108.8439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 13 5 5 5 14 14 14 6 6 6 1 3 10 1 3 9 2 4 12 2 4 11 15 15 15 13 13 13 16 16 16 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 1 1 1 7 7 7 25 25 25 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 13 13 13 6 6 6 14 14 14 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 9 10 7 14 25 4 11 12 8 13 26 17 17 17 18 18 18 19 19 19 20 20 20 1 14 25 16 27 28 2 13 26 15 29 30 21 31 32 22 33 34 23 35 36 24 37 38 2 8 26 2 8 26 2 8 26 8 29 30 8 29 30 8 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-176.5178 52.6988 -44.2644 99.2933 -141.7054 -19.5219 -176.4303 -44.1521 52.7975 99.2255 -141.7749 -19.5866 79.725 -46.6965 -174.9897 -69.8119 57.8434 -174.3364 -69.8689 57.8144 -174.378 79.5722 -46.8402 -175.1261 179.1813 58.9179 -63.2422 -60.2041 60.9256 179.2749 179.187 58.9257 -63.237 -60.2122 60.9191 179.2704 178.375 -61.6602 57.6329 -174.5745 -54.1181 65.4848 -174.6526 -54.1997 65.4133 178.4053 -61.6283 57.6687 68.5491 -174.4847 -52.4406 -174.4873 -57.5211 64.523 -52.4398 64.5264 -173.4295 59.626 -61.0632 175.6813 -61.0634 178.2474 54.9919 175.681 54.9918 -68.2637 -59.7913 61.1134 -179.5283 -177.7698 -56.865 62.4932 58.5307 179.4354 -61.2063 -60.6896 59.9277 179.8023 -179.0575 -58.4402 61.4344 56.7421 177.3594 -62.7659 179.7807 59.905 -60.7105 61.418 -58.4576 -179.0732 -62.7856 177.3388 56.7232 -179.5387 61.1026 -59.8022 62.4877 -56.8709 -177.7757 -61.2115 179.4298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6072"
                                 y3="0.5989"
                                 z3="-1.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.6064"
                                 y3="-0.5968"
                                 z3="-1.1899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.8780"
                                 y3="0.4624"
                                 z3="-2.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.8971"
                                 y3="-0.4764"
                                 z3="-2.4285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="3.6468"
                                 y3="0.0690"
                                 z3="-0.9646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-3.6567"
                                 y3="-0.0766"
                                 z3="-0.9616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="1.3510" y3="0.3979" z3="1.4420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.3330"
                                 y3="-0.3803"
                                 z3="1.4531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.6936"
                                 y3="-1.5067"
                                 z3="-0.5304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.1536"
                                 y3="0.7091"
                                 z3="0.4524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.1530"
                                 y3="-0.7138"
                                 z3="0.4604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.7038"
                                 y3="1.5002"
                                 z3="-0.5313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7629"
                                 y3="-0.1355"
                                 z3="0.2452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7528"
                                 y3="0.1462"
                                 z3="0.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.7520"
                                 y3="-0.1539"
                                 z3="2.6126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7261"
                                 y3="0.1778"
                                 z3="2.6167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3264"
                                 y3="-2.5167"
                                 z3="-1.4555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2875"
                                 y3="2.1131"
                                 z3="0.5977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.2832"
                                 y3="-2.1177"
                                 z3="0.6104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3447"
                                 y3="2.5084"
                                 z3="-1.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4635"
                                 y3="-3.8691"
                                 z3="-0.7893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.7691"
                                 y3="2.4201"
                                 z3="1.9997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.7549"
                                 y3="-2.4218"
                                 z3="2.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.4800"
                                 y3="3.8624"
                                 z3="-0.7982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.9526"
                                 y3="-1.2157"
                                 z3="0.2372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9433"
                                 y3="1.2262"
                                 z3="0.2360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9207"
                                 y3="-1.2368"
                                 z3="2.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.2468"
                                 y3="0.2800"
                                 z3="3.4863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.8948"
                                 y3="1.2607"
                                 z3="2.6206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.2150"
                                 y3="-0.2514"
                                 z3="3.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.2928"
                                 y3="-2.3618"
                                 z3="-1.7781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9788"
                                 y3="-2.4737"
                                 z3="-2.3320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0096"
                                 y3="2.4952"
                                 z3="-0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3212"
                                 y3="2.5940"
                                 z3="0.4208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0093"
                                 y3="-2.5031"
                                 z3="-0.1106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.3171"
                                 y3="-2.5972"
                                 z3="0.4284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.3131"
                                 y3="2.3544"
                                 z3="-1.7907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0029"
                                 y3="2.4616"
                                 z3="-2.3336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.4926"
                                 y3="-4.0302"
                                 z3="-0.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.8244"
                                 y3="-3.9273"
                                 z3="0.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.1872"
                                 y3="-4.6735"
                                 z3="-1.4767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.0626"
                                 y3="2.0344"
                                 z3="2.7422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.7307"
                                 y3="1.9331"
                                 z3="2.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8830"
                                 y3="3.4976"
                                 z3="2.1470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.8656"
                                 y3="-3.4992"
                                 z3="2.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.7161"
                                 y3="-1.9361"
                                 z3="2.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.0441"
                                 y3="-2.0328"
                                 z3="2.7532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.2099"
                                 y3="4.6654"
                                 z3="-1.4896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.8350"
                                 y3="3.9242"
                                 z3="0.0846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.5071"
                                 y3="4.0224"
                                 z3="-0.4540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 26 O 6 P 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.3323219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)/CRV:19.4,20.4,21.1,22.1/rA:50SSS1S1P4P4OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.513620 3.339319 1.541661 0.000000 3.982932 4.496356 6.552981 7.578194 4.607159 5.676048 1.426039 2.396439 4.512375 4.120936 5.385581 5.698623 2.367497 2.817742 0.000000 4.496510 3.983106 7.554221 6.578698 5.653300 4.632210 2.396395 1.426102 5.681155 5.364508 4.145868 4.530490 2.817675 2.367761 1.514867 0.000000 3.567340 5.299913 3.500502 8.528511 2.651317 7.413617 4.559891 5.893570 1.418008 3.837985 7.928590 8.149438 3.890248 5.161129 5.362816 6.345542 0.000000 3.566871 6.728828 3.508075 10.011008 2.651344 8.386687 3.503967 6.207960 3.837744 1.417835 8.902374 8.093897 4.195624 5.421688 4.658205 5.740900 5.155036 0.000000 6.735608 3.566437 9.994745 3.507941 8.375391 2.651372 6.226075 3.525958 8.081094 8.899177 1.417881 3.837758 5.433748 4.209437 5.763554 4.684818 7.895135 9.558071 0.000000 5.313564 3.569010 8.529815 3.500526 7.421513 2.651352 5.910608 4.570294 8.156348 7.945172 3.838019 1.418120 5.174562 3.901981 6.361660 5.377928 8.351960 7.915041 5.155112 0.000000 4.856003 6.047505 4.846698 9.170443 3.946259 8.069076 5.258198 6.340859 2.387658 4.793534 8.338390 8.959137 4.722626 5.914263 5.720827 6.747665 1.513805 6.195923 8.064609 9.352872 0.000000 4.855660 7.740945 4.854212 11.019714 3.946429 9.273452 4.010453 6.736218 4.793523 2.387572 9.580952 8.890569 5.065471 6.223014 4.810220 5.967061 6.196110 1.513866 10.220857 8.821725 7.002653 0.000000 7.744112 4.850158 10.999041 4.854064 9.256296 3.946453 6.750012 4.024230 8.871344 9.571311 2.387610 4.793503 6.229802 5.072876 5.985380 4.832133 8.796051 10.214843 1.513874 6.196186 8.803904 10.684140 0.000000 6.057609 4.852656 9.171403 4.846776 8.075200 3.946346 6.352938 5.261033 8.964345 8.353392 4.793601 2.387742 5.922338 4.727052 6.758258 5.729030 9.351580 8.083480 6.196037 1.513887 10.391745 8.829277 7.002750 0.000000 2.407913 2.994684 5.039544 6.470820 3.217684 4.896970 2.052796 2.720344 2.861288 3.741332 5.135063 5.445068 1.096760 2.182500 2.609633 3.228296 3.192610 4.725720 5.326020 5.934810 3.794582 5.557978 6.098835 6.819611 0.000000 2.995308 2.407534 6.452652 5.062701 4.883602 3.239456 2.721090 2.052813 5.436631 5.127632 3.757144 2.878226 2.182986 1.096753 3.229078 2.610374 5.924594 5.317771 4.740968 3.208262 6.814192 6.096519 5.568305 3.801837 3.091491 0.000000 4.298050 4.617475 6.646305 7.741155 4.689927 5.927548 2.061104 2.679076 4.206546 4.352275 5.539445 6.230253 2.623664 3.215537 1.095996 2.170959 4.903655 5.162570 5.648033 6.992213 5.002702 5.345043 5.829457 7.553872 2.384407 3.902630 0.000000 4.714824 5.547646 6.953458 8.561805 5.061129 6.629879 2.050346 3.350413 5.031203 4.223525 6.269095 6.491413 3.303260 3.807161 1.093823 2.158468 6.047120 4.577130 6.678373 7.108470 6.356850 4.381393 6.743940 7.316636 3.588917 4.031908 1.776302 0.000000 4.617877 4.298441 7.718891 6.673030 5.907617 4.716844 2.679018 2.061057 6.216166 5.521929 4.379610 4.228749 3.215567 2.623993 2.170969 1.095969 6.978673 5.628050 5.189966 4.921782 7.545664 5.814593 5.369007 5.014010 3.902056 2.385343 3.087644 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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14995.6927 -3017.9842 -2902.0395 -4.2363 5.5848 -215.2198 -0.4072 2.9408 -0.1511 -2549.8038 -3049.9972 -988.4969 -1.8395 -0.1581 -120.1754</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="1.009939"
                                 y3="1.44399"
                                 z3="-0.518431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.012276"
                                 y3="-1.445179"
                                 z3="-0.510968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.051284"
                                 y3="1.846133"
                                 z3="-2.498363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.063627"
                                 y3="-1.856274"
                                 z3="-2.473755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="3.177142"
                                 y3="0.757634"
                                 z3="-0.984216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-3.182318"
                                 y3="-0.761825"
                                 z3="-0.968129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.945953"
                                 y3="1.079045"
                                 z3="2.153537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.937866"
                                 y3="-1.073673"
                                 z3="2.159931">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 y3="-0.959629"
                                 z3="-1.135625">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.927817"
                                 y3="0.656675"
                                 z3="0.568405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                           </atom>
                           <atom elementType="O"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 26 O 6 P 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.3323219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.712406 6.204869 0.000000 2.970836 2.474529 6.588308 4.883745 4.997668 2.850295 2.769016 2.134247 5.139840 5.393365 2.764888 2.582100 2.197023 1.108808 3.326176 2.725985 5.548453 5.831962 3.721791 3.591538 6.205077 6.715154 4.418745 4.144829 3.116393 0.000000 4.423960 4.685958 6.883312 8.141001 4.892470 6.354936 2.132066 2.721393 4.806850 3.959596 6.053880 6.539310 2.698094 3.281828 1.109394 2.181608 5.983271 4.282892 6.147608 7.327587 6.265037 4.212278 6.522496 7.799966 2.513264 3.998369 0.000000 4.761449 5.639972 7.459547 8.803838 5.668078 6.832268 2.066866 3.431430 6.053295 4.730365 6.267303 6.650213 3.354054 3.865285 1.102586 2.198525 7.251001 4.493463 6.546199 7.498160 7.774943 4.417144 6.597286 7.647415 3.697362 4.119481 1.812730 0.000000 4.685836 4.423907 8.141811 6.881870 6.355368 4.891550 2.721461 2.132073 6.538118 6.055475 3.957263 4.807669 3.281784 2.698000 2.181641 1.109395 7.327858 6.150029 4.279225 5.983268 7.799173 6.527465 4.205848 6.266156 3.998372 2.513021 3.104571 2.521658 0.000000 5.639942 4.761615 8.804497 7.457304 6.832635 5.666808 3.431417 2.066917 6.648763 6.269242 4.728210 6.053813 3.865299 3.354079 2.198481 1.102586 7.497776 6.549369 4.489787 7.250466 7.645825 6.603553 4.411106 7.775601 4.119557 3.697240 2.521564 2.627213 1.812737 0.000000 3.314912 3.251767 3.923253 5.586535 2.990971 4.938116 5.243234 5.319496 2.127533 4.367733 6.275674 5.162179 3.853554 4.230226 6.155432 6.403893 1.107358 5.632629 6.924603 4.752923 2.190006 6.753872 8.254615 5.740427 3.502068 4.828441 5.993143 7.121401 6.856326 7.212240 0.000000 4.330004 4.994901 3.210080 7.293725 2.957566 6.745037 6.245901 6.783430 2.126581 4.291897 8.067215 6.866907 5.043413 5.770839 7.191512 7.723703 1.106251 5.588442 8.684625 6.296131 2.197425 6.644091 9.995352 7.095129 4.498970 6.416678 6.877900 8.064479 8.254581 8.509713 1.809956 0.000000 4.108865 7.160498 3.304775 10.381173 2.933982 8.791694 4.396969 6.968489 4.352145 2.130276 9.295273 8.173921 4.687260 6.215463 5.424006 6.772671 5.605821 1.106848 10.075339 7.982496 6.727662 2.194385 10.760276 7.874922 4.589361 6.568275 5.378709 5.515501 7.083887 7.602111 5.924248 5.639282 0.000000 3.170738 6.078114 4.161636 9.345277 3.014558 7.571082 2.702693 5.455959 4.302450 2.119978 7.831751 6.950399 3.336087 4.802601 3.762966 5.089672 5.611539 1.105614 8.588958 7.029710 6.669977 2.191970 9.139369 6.931229 3.503913 5.072852 3.939114 3.813141 5.321042 5.949195 5.691935 5.961250 1.813456 0.000000 7.162124 4.111960 10.381582 3.305753 8.792618 2.934945 6.967625 4.395669 8.174453 9.297005 2.130219 4.352159 6.215910 4.687520 6.770692 5.421223 7.985347 10.076624 1.106842 5.606587 7.877617 10.763950 2.194392 6.727916 6.569048 4.589040 7.082341 7.599533 5.375311 5.511963 7.200236 8.965281 10.885667 9.478047 0.000000 6.078493 3.172473 9.344251 4.160702 7.570523 3.014395 5.454787 2.701256 6.948891 7.832401 2.120034 4.302620 4.802224 3.335859 5.087760 3.760642 7.030024 8.589720 1.105607 5.611188 6.931010 9.142763 2.191894 6.669910 5.072513 3.503529 5.319258 5.947024 3.936707 3.810371 6.388957 8.081487 9.477630 8.029944 1.813511 0.000000 3.251617 3.311177 5.584274 3.924860 4.936178 2.990559 5.318501 5.240678 5.159820 6.274095 4.366615 2.127447 4.228578 3.851174 6.402342 6.153450 4.752646 6.922548 5.631743 1.107355 5.739882 8.253688 6.752229 2.190043 4.826284 3.500437 6.854509 7.211019 5.991515 7.119231 3.687021 5.192476 7.196460 6.387396 5.924763 5.690500 0.000000 4.995270 4.327463 7.290506 3.211485 6.743020 2.957927 6.783826 6.244988 6.864335 8.066079 4.292936 2.126680 5.770435 5.042657 7.723709 7.191304 6.295000 8.683194 5.589604 1.106259 7.093842 9.995388 6.645600 2.197319 6.415519 4.499138 8.254127 8.510117 6.878213 8.064080 5.191354 6.715417 8.961725 8.080783 5.641163 5.961527 1.809991 0.000000 5.668418 5.191455 5.264134 7.760432 4.297866 7.298607 6.682614 6.593117 2.652739 4.851997 8.385653 7.927862 5.520241 6.080820 7.146299 7.603156 2.176244 6.341002 8.570912 7.765048 1.102904 6.920793 9.870032 8.802225 4.599100 7.017600 6.502358 8.082815 8.402018 8.107973 3.106202 2.543207 6.696692 6.838319 8.795997 7.743807 6.741988 8.157867 0.000000 4.942966 3.566781 5.718609 6.189946 4.323563 5.682601 5.775793 5.102985 2.663034 4.929748 6.697132 6.513991 4.478704 4.665787 6.127946 6.284997 2.175499 6.389061 6.803442 6.575824 1.102999 7.039427 8.125321 7.750142 3.653971 5.619326 5.586833 7.166087 7.056673 6.763400 2.522532 3.110696 6.942526 6.614903 7.008508 5.982049 5.663005 6.954815 1.794117 0.000000 5.725067 4.627675 5.698348 6.456718 4.897354 6.386353 7.145272 6.649147 3.384057 5.883527 7.699165 7.124884 5.775598 5.978013 7.709454 7.877976 2.161431 7.341806 7.942339 6.844745 1.105665 8.154689 9.369162 8.036867 5.078701 6.781005 7.246490 8.734294 8.547224 8.438498 2.540444 2.541307 7.669081 7.641243 7.984352 7.263620 5.869859 7.026430 1.793226 1.790219 0.000000 5.032232 6.927914 5.768240 10.516449 4.332180 8.773809 3.586386 5.749026 4.875511 2.655491 8.828967 8.567555 4.327359 5.682801 3.705085 5.216725 6.368744 2.173807 9.201846 8.898262 6.957085 1.103332 9.660476 9.058200 3.978832 6.276535 3.283114 3.601339 5.815880 5.684433 6.746923 6.844955 3.107623 2.522544 10.108172 8.421041 8.216059 9.907658 6.824154 6.743805 8.049535 0.000000 5.663984 7.875612 5.192287 11.430501 4.272235 9.830377 4.973870 7.177097 4.905451 2.653809 10.131696 9.575969 5.421082 6.899785 5.362484 6.846461 6.351399 2.177679 10.580812 9.661659 6.994783 1.102876 11.184397 9.796586 4.940909 7.521711 4.892183 5.352249 7.444138 7.371856 6.932367 6.558912 2.540303 3.107779 11.416399 9.787441 8.852726 10.630962 6.664147 7.044000 8.059543 1.792149 0.000000 5.655535 8.197148 5.780994 11.661998 4.894792 9.878246 4.585401 7.154226 5.886647 3.384028 9.979285 9.396213 5.449659 6.886054 4.995957 6.517375 7.341616 2.162679 10.529608 9.560314 8.157421 1.105717 10.938965 9.459928 5.310517 7.287751 4.849265 4.666892 6.898157 7.080537 7.702688 7.610089 2.540231 2.546461 11.464154 9.848157 8.900984 10.607953 8.011584 8.111779 9.216245 1.792330 1.793392 0.000000 8.195302 5.656871 11.659583 5.781895 9.875991 4.895099 7.149720 4.582262 9.393551 9.977609 3.383970 5.886184 6.883337 5.447663 6.511808 4.990228 9.560258 10.527590 2.162719 7.341435 9.459725 10.939500 1.105719 8.156860 7.285443 5.308039 6.893136 7.073992 4.842862 4.660428 8.902381 10.608328 11.461094 9.845078 2.540169 2.546535 7.701296 7.611627 10.238255 8.483163 9.782053 10.126791 11.679965 11.497786 0.000000 7.873008 5.664580 11.427424 5.194171 9.827476 4.272631 7.171962 4.970298 9.572913 10.129177 2.653514 4.904394 6.896385 5.418345 6.840526 5.356474 9.661527 10.577619 2.177686 6.351231 9.796467 11.183576 1.102877 6.993821 7.518799 4.937518 7.438883 7.364954 4.885132 5.345998 8.853962 10.631452 11.411899 9.783345 2.540416 3.107718 6.931065 6.561046 10.682501 8.935272 10.067322 10.492643 12.005409 11.678416 1.793392 0.000000 6.923946 5.031587 10.512056 5.768740 8.769391 4.331992 5.742881 3.582100 8.562544 8.825062 2.655570 4.874941 5.678138 4.323737 5.209890 3.698346 8.895914 9.197776 2.173820 6.367933 9.055571 9.658909 1.103339 6.956236 6.272148 3.975041 5.809559 5.676944 3.275690 3.594659 8.215425 9.905667 10.103010 8.416152 3.107633 2.522338 6.744229 6.845980 9.837518 8.156828 9.505468 8.904152 10.491797 10.124836 1.792333 1.792143 0.000000 4.626965 5.722179 6.453627 5.699502 6.384174 4.897303 6.649549 7.144424 7.122476 7.697456 5.883398 3.384062 5.977241 5.774504 7.878233 7.709488 6.843772 7.940086 7.341739 2.161414 8.035794 9.367884 8.154192 1.105665 6.779599 5.078369 8.547039 8.439301 7.247040 8.734268 5.868912 7.026488 7.979848 7.262425 7.669693 7.640906 2.540437 2.541195 8.968336 8.087678 8.158386 9.506151 10.065248 9.780279 9.215852 8.059085 8.048586 0.000000 3.567707 4.941477 6.190227 5.719161 5.683172 4.323326 5.104678 5.775893 6.513984 6.698049 4.928584 2.662984 4.666534 4.478627 6.286388 6.128735 6.577414 6.803799 6.387966 2.175510 7.751256 8.126784 7.037070 1.102998 5.619788 3.654070 7.057908 6.765168 5.587724 7.166773 5.665010 6.957342 7.006907 5.982988 6.941918 6.614368 2.522634 3.110635 8.636475 7.634308 8.089816 8.160023 8.936284 8.484037 8.109643 7.040903 6.741138 1.790222 0.000000 5.192529 5.667273 7.759231 5.264248 7.298460 4.298082 6.595671 6.683840 7.927078 8.386458 4.852711 2.652848 6.082145 5.521131 7.605650 7.148503 7.765527 8.571433 6.341655 2.176234 8.802380 9.872075 6.921427 1.102902 7.018355 4.600602 8.404097 8.111017 6.505021 8.084962 6.742694 8.159184 8.794225 7.745134 6.697104 6.839178 3.106222 2.543034 9.782243 8.635619 8.969436 9.841661 10.683895 10.239858 8.012186 6.664315 6.825221 1.793229 1.794110 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2129399 0.0969046 0.0838227</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= 306 307 307 307 308 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 24310 NPrTT= 114102 LenC2= 19417 LenP2D= 53164.</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= 340 RedAO= T EigKep= 3.54D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 313 313 313 313 313 MxSgAt= 50 MxSgA2= 50.</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">-3196.52282744966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3196.31108554901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.211741900654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.04047873600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.729393186989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.12414843159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083669695594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.21322690769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089078476096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22139874839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008171840704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22274552314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001346774751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22288325051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137727371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22289284893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009598421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306278896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169940029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306273306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306382293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001089863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306418400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306419775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306420059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306420089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.22306420096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-3197.22306420</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.189160491931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.452818021048e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.659895101580e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1700485385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370210 IEndB=      370210 NGot=  2818572288 MDV=  1137912644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1137912644 LenY=  1137796603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.79944123e-02 8.30828984e-03 2.10581006e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 16 16 15 15 8 8 8 8 8 8 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">-0.039565318 0.024764406 -0.028241737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038373355 -0.024967115 -0.028971731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021497590 0.015046411 -0.044336757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021312910 -0.015317931 -0.044209784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019664839 0.006148999 -0.011428466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017451066 -0.006085163 -0.010582704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017203474 0.026337804 -0.009112165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017444530 -0.026351415 -0.008709977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143991 -0.024346189 0.044510479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008238112 -0.018501930 0.041926735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008150714 0.018446626 0.041957509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216794 0.024611009 0.044198231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105816 -0.015346500 0.003400406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022278 0.015486057 0.003508195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003893544 -0.003940889 0.020849382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045622 0.004007865 0.020668299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005083310 -0.024895813 -0.018744913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635565 0.029255763 0.006067966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003510750 -0.029221680 0.006262429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828598 0.024830608 -0.018698146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280821 0.000620985 0.008944365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545168 -0.007804723 0.005475165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470069 0.007781092 0.005534032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002227925 -0.000669214 0.008899847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498194 -0.009626856 -0.001662416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003558400 0.009641423 -0.001692682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002213984 -0.010393746 0.002411280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005524617 0.003907279 0.002235566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244841 0.010445949 0.002366840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005498709 -0.003895088 0.002313077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009700424 0.001354458 -0.005698811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486830 0.002726136 -0.008714029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005536884 0.003269295 -0.008610059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008725682 0.004933498 -0.002374324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005637497 -0.003356985 -0.008591584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008712233 -0.004901322 -0.002422216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009730399 -0.001364617 -0.005765473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557846 -0.002698050 -0.008722871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005834117 -0.001186019 0.000149259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765264 -0.001410110 0.004332082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001840960 -0.003987900 -0.005086496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004965466 -0.000800372 0.003755024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144124 -0.001334727 0.000192425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517813 0.006993680 -0.000428459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514080 -0.006944808 -0.000417530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006144970 0.001317776 0.000217220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004950366 0.000808135 0.003656392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001807607 0.004010991 -0.005129967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004807934 0.001427669 0.004330680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005839753 0.001175247 0.000190411</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044510479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014465390</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">-3197.30688699558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690028901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013293436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690020325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690032841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690033410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690033623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690033652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30690033650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-3197.30690034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.186401752683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.452220119853e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.659502765781e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1700485385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370210 IEndB=      370210 NGot=  2818572288 MDV=  1137912644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1137912644 LenY=  1137796603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57970 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V 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="340">-88.108715 -88.108714 -88.071707 -88.071695 -76.500058 -76.500044 -18.805731 -18.805691 -18.805548 -18.805542 -18.794016 -18.794011 -10.002331 -10.002263 -9.967710 -9.967620 -9.961581 -9.961554 -9.960660 -9.960659 -9.898354 -9.898344 -9.894602 -9.894583 -7.709099 -7.709086 -7.672236 -7.672224 -6.470594 -6.470579 -5.732058 -5.732051 -5.728241 -5.728239 -5.718415 -5.718408 -5.698709 -5.698697 -5.685018 -5.685006 -5.684507 -5.684495 -4.687304 -4.687289 -4.686604 -4.686589 -4.685956 -4.685942 -0.981363 -0.969925 -0.969669 -0.943551 -0.936844 -0.936775 -0.765137 -0.726803 -0.719546 -0.694182 -0.688693 -0.688511 -0.685239 -0.672430 -0.670860 -0.615634 -0.596681 -0.585400 -0.584475 -0.559058 -0.559004 -0.540720 -0.523607 -0.522244 -0.467564 -0.463900 -0.461258 -0.459814 -0.455694 -0.444450 -0.441349 -0.431474 -0.428493 -0.428365 -0.424804 -0.416783 -0.408211 -0.377501 -0.373410 -0.373054 -0.372321 -0.371779 -0.368663 -0.365264 -0.349816 -0.348697 -0.342113 -0.342080 -0.337024 -0.332913 -0.331925 -0.331454 -0.323120 -0.318966 -0.318245 -0.309848 -0.309641 -0.297502 -0.295819 -0.278256 -0.258860 -0.256836 -0.256303 -0.255317 -0.251920 -0.249029 -0.231165 -0.226039 -0.221936 -0.220090 -0.215284 -0.214641 -0.112538 -0.111098 -0.040283 -0.039279 -0.037851 -0.036835 -0.029544 -0.016272 0.013381 0.017380 0.024659 0.052619 0.072532 0.072762 0.077743 0.080243 0.086439 0.087695 0.093229 0.102455 0.102763 0.104809 0.107382 0.113760 0.116497 0.121771 0.125784 0.137543 0.141680 0.150247 0.157227 0.157663 0.159036 0.161558 0.165772 0.166281 0.166785 0.168465 0.172279 0.174764 0.178673 0.181131 0.183775 0.186401 0.188556 0.189112 0.193102 0.195600 0.199095 0.199477 0.231153 0.245353 0.246306 0.262301 0.265724 0.267785 0.268819 0.271516 0.276913 0.277636 0.278639 0.281924 0.282418 0.286867 0.290459 0.292197 0.294815 0.297393 0.301916 0.314992 0.328786 0.331737 0.336127 0.344986 0.350082 0.368771 0.372697 0.394180 0.400358 0.400875 0.421869 0.424966 0.427087 0.436195 0.442353 0.459430 0.463814 0.470149 0.474756 0.481201 0.500624 0.500747 0.533377 0.540073 0.551982 0.559088 0.567628 0.569395 0.576170 0.587015 0.601309 0.610657 0.611598 0.634538 0.637317 0.645084 0.646916 0.679160 0.685267 0.703259 0.735554 0.739407 0.780356 0.785020 0.791459 0.796128 0.799434 0.816839 0.830666 0.834856 0.847114 0.860644 0.869031 0.872208 0.877423 0.880229 0.897185 0.906321 0.907585 0.922561 0.931545 0.937032 0.949039 0.967229 0.968197 1.015160 1.017284 1.022370 1.032759 1.045726 1.055983 1.058416 1.060973 1.070019 1.071647 1.075776 1.077909 1.078171 1.086935 1.096243 1.106963 1.110528 1.125705 1.131298 1.133339 1.142858 1.171167 1.184559 1.189846 1.240767 1.254003 1.262630 1.266706 1.288013 1.306852 1.456247 1.545816 1.558616 1.624078 1.634657 1.643003 1.740172 4.608500 4.624501 4.635359 4.646265 4.757502 4.764978 5.100188 5.110222 5.114520 5.128871 5.128935 5.151596 5.186911 5.189935 5.191136 5.216363 5.227557 5.268109 6.266154 6.274656 7.272383 7.277508 7.364332 7.416682 22.396499 22.473256 22.475719 22.482663 22.484893 22.508714 22.565634 22.612448 22.615016 22.615104 22.615597 22.637102 41.418184 41.419339 41.483617 41.485560 41.488100 41.523571 166.630813 166.639834 191.457373 191.463003 191.600962 191.646496</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.096062 121.096080 121.096310 121.096310 106.132567 106.132568 29.117927 29.117924 29.117896 29.117900 29.117522 29.117901 15.960012 15.956876 15.959063 15.956853 15.960321 15.960321 15.960183 15.960195 15.956625 15.956626 15.956594 15.956595 18.393439 18.393497 18.392969 18.392969 15.607662 15.607665 17.454094 17.454315 17.460043 17.460055 17.473691 17.473916 17.448306 17.448306 17.469549 17.469548 17.470317 17.470317 14.671480 14.671499 14.673965 14.673975 14.676457 14.676487 2.299788 2.530046 2.532358 2.641977 2.653111 2.654629 1.742198 1.909891 1.772948 1.934522 1.569420 1.576602 1.876604 2.088991 2.190890 2.203844 1.899074 1.720608 1.734857 1.532281 1.533375 1.423390 1.977288 2.026638 1.307090 1.669543 1.707906 1.655755 1.602234 1.514168 1.310279 1.227956 1.066334 1.045779 1.547069 1.479044 1.835270 1.445786 1.447076 1.555233 1.475388 1.572434 1.589144 1.675759 1.244092 1.244176 1.384898 1.397146 1.433157 1.483523 1.185435 1.503753 2.218733 1.418836 1.402744 1.866417 1.859751 2.049658 2.109869 2.075713 2.115452 2.080715 2.130734 2.116129 2.278568 1.919485 1.911158 2.035738 1.879756 1.827676 1.977645 2.053593 2.936870 2.951870 2.366803 2.629183 2.475633 2.573884 2.326599 2.401763 2.325886 2.399472 2.455721 1.214695 1.599362 1.848177 2.068073 1.859829 1.825734 1.972486 1.320275 1.222101 1.539574 1.286503 1.326221 1.205881 1.208049 1.630325 1.412016 2.130833 1.599213 1.438215 1.207728 1.218108 1.268855 1.049204 1.215314 1.127465 1.244693 1.177786 1.643651 1.248421 1.304327 1.077080 1.140378 1.258297 1.182499 1.260768 1.479767 1.333413 1.423880 1.462037 1.173961 1.332090 1.386738 1.480059 1.463962 1.511075 1.552919 1.577433 1.704717 1.360118 1.383128 1.352089 1.384183 1.542585 1.707675 1.453829 1.491649 1.686248 1.670960 1.798055 2.192589 2.095351 2.270244 1.648249 2.127141 1.507380 1.545766 2.706695 2.776256 2.503076 2.323974 2.241004 2.175419 2.517639 2.520541 2.348290 2.528792 2.103762 2.632674 2.425557 2.519550 2.555375 2.509958 2.425611 2.308974 2.741082 2.577072 2.626208 2.655374 2.665400 2.644016 2.602164 2.599129 2.744461 2.513958 2.596284 2.913828 2.791873 2.823075 2.742696 2.609523 2.673149 2.691001 2.699124 2.638454 2.657306 2.779238 2.952965 2.875210 2.866965 2.879024 2.984121 2.750910 2.905066 2.985280 2.954081 2.918690 3.020179 2.885690 2.889972 2.799590 2.929416 3.022516 2.858336 2.863344 2.958484 2.987671 2.887732 2.825362 2.897997 2.610955 2.694421 2.866644 2.551391 2.828181 2.639734 2.657867 2.646296 2.611565 2.690282 2.669426 2.731764 3.057407 2.720086 2.892781 3.112015 3.038880 2.798774 3.160887 2.788168 2.807634 2.899684 2.843223 3.048148 3.237600 3.041718 4.755991 4.741587 5.143513 5.189461 5.177655 5.416539 11.969335 11.858171 11.490364 11.670944 11.485514 11.482634 13.834335 13.824216 13.828928 13.838600 13.838850 13.861415 13.773235 13.850168 13.840886 13.629788 13.758665 13.844483 25.392307 25.391439 29.500248 29.495871 29.710153 29.691665 57.404250 57.404752 57.404712 57.404408 57.404703 57.411749 57.373961 57.381689 57.382001 57.381653 57.382135 57.390290 105.853021 105.852753 105.849036 105.847214 105.848606 105.842819 431.470933 431.480915 494.962426 494.968713 495.162630 495.211796</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.186401752683D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13681.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T12:33:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S S S P P O O O O O O 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="50">0.085034 0.080029 -0.179409 -0.178807 0.526279 0.530746 -0.185474 -0.185403 -0.448455 -0.428438 -0.428712 -0.448398 -0.321150 -0.321957 -0.297074 -0.297305 -0.214613 -0.196400 -0.197000 -0.215095 -0.660717 -0.669749 -0.669543 -0.660648 0.293677 0.292579 0.215674 0.230223 0.215394 0.230342 0.212111 0.239942 0.230977 0.216862 0.230739 0.216946 0.212231 0.239739 0.239942 0.220628 0.216020 0.230048 0.235355 0.210309 0.210245 0.235236 0.230415 0.216032 0.220692 0.239902</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.11254 -0.11110 -0.04028 -0.03928 -0.03785 -0.03683 -0.02954 -0.01627 0.01338 0.01738 0.02466 0.05262 0.07253 0.07276 0.07774 0.08024 0.08644 0.08770 0.09323 0.10246 0.10276 0.10481 0.10738 0.11376 0.11650 0.12177 0.12578 0.13754 0.14168 0.15025 0.15723 0.15766 0.15904 0.16156 0.16577 0.16628 0.16679 0.16847 0.17228 0.17476 0.17867 0.18113 0.18377 0.18640 0.18856 0.18911 0.19310 0.19560 0.19910 0.19948 0.23115 0.24535 0.24631 0.26230 0.26572 0.26779 0.26882 0.27152 0.27691 0.27764 0.27864 0.28192 0.28242 0.28687 0.29046 0.29220 0.29482 0.29739 0.30192 0.31499 0.32879 0.33174 0.33613 0.34499 0.35008 0.36877 0.37270 0.39418 0.40036 0.40088 0.42187 0.42497 0.42709 0.43620 0.44235 0.45943 0.46381 0.47015 0.47476 0.48120 0.50062 0.50075 0.53338 0.54007 0.55198 0.55909 0.56763 0.56939 0.57617 0.58701 0.60131 0.61066 0.61160 0.63454 0.63732 0.64508 0.64692 0.67916 0.68527 0.70326 0.73555 0.73941 0.78036 0.78502 0.79146 0.79613 0.79943 0.81684 0.83067 0.83486 0.84711 0.86064 0.86903 0.87221 0.87742 0.88023 0.89718 0.90632 0.90758 0.92256 0.93155 0.93703 0.94904 0.96723 0.96820 1.01516 1.01728 1.02237 1.03276 1.04573 1.05598 1.05842 1.06097 1.07002 1.07165 1.07578 1.07791 1.07817 1.08694 1.09624 1.10696 1.11053 1.12571 1.13130 1.13334 1.14286 1.17117 1.18456 1.18985 1.24077 1.25400 1.26263 1.26671 1.28801 1.30685 1.45625 1.54582 1.55862 1.62408 1.63466 1.64300 1.74017 4.60850 4.62450 4.63536 4.64627 4.75750 4.76498 5.10019 5.11022 5.11452 5.12887 5.12893 5.15160 5.18691 5.18994 5.19114 5.21636 5.22756 5.26811 6.26615 6.27466 7.27238 7.27751 7.36433 7.41668 22.39650 22.47326 22.47572 22.48266 22.48489 22.50871 22.56563 22.61245 22.61502 22.61510 22.61560 22.63710 41.41818 41.41934 41.48362 41.48556 41.48810 41.52357 166.63081 166.63983 191.45737 191.46300 191.60096 191.64650</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="340">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="0.93831574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72694611"
                        y3="0.26121822"
                        z3="3.37224532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.71424016"
                        y3="-0.25267499"
                        z3="3.37567844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49849865"
                        y3="-1.4941611"
                        z3="-2.43104278"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.19416976"
                        y3="1.93895946"
                        z3="1.29397648"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1889431"
                        y3="-1.93398277"
                        z3="1.31974211"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.50865268"
                        y3="1.48446563"
                        z3="-2.4256958"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.51386309"
                        y3="-3.0120134"
                        z3="-2.28850061"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.97302597"
                        y3="1.54861496"
                        z3="2.54531764"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.95981831"
                        y3="-1.537875"
                        z3="2.57422301"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.52381076"
                        y3="3.00285273"
                        z3="-2.28898581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.45852967"
                        y3="-0.5511595"
                        z3="0.8749305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45558712"
                        y3="0.553289"
                        z3="0.87931711"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.44152632"
                        y3="-0.58724278"
                        z3="3.38787789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.92919648"
                        y3="0.94184005"
                        z3="4.21577592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4287975"
                        y3="0.5957972"
                        z3="3.39183591"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.91318649"
                        y3="-0.93108262"
                        z3="4.22177557"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.4715698"
                        y3="-1.10850969"
                        z3="-2.58247749"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.15344065"
                        y3="-1.14267559"
                        z3="-3.25037143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.77792074"
                        y3="2.60887766"
                        z3="0.63400893"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.22150106"
                        y3="2.40264217"
                        z3="1.54155841"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.77748275"
                        y3="-2.60562059"
                        z3="0.66581325"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.21542121"
                        y3="-2.39793725"
                        z3="1.5633958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4821083"
                        y3="1.09827367"
                        z3="-2.57833395"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.16574647"
                        y3="1.12990611"
                        z3="-3.24198229"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.5369921"
                        y3="-3.3775604"
                        z3="-2.09881656"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.86129377"
                        y3="-3.33333233"
                        z3="-1.45933626"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1422389"
                        y3="-3.47396152"
                        z3="-3.22177178"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.37671723"
                        y3="0.8684583"
                        z3="3.17709646"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.91809915"
                        y3="1.04576221"
                        z3="2.28015613"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.20896853"
                        y3="2.4552266"
                        z3="3.13268092"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.1937042"
                        y3="-2.44195259"
                        z3="3.16629944"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.90565859"
                        y3="-1.03450773"
                        z3="2.31279173"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.35875512"
                        y3="-0.85633549"
                        z3="3.19999026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.15459045"
                        y3="3.46120315"
                        z3="-3.22498122"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.86919211"
                        y3="3.32745717"
                        z3="-1.46272282"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.54649654"
                        y3="3.36902931"
                        z3="-2.09813926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.3323219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006531</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H26O6P2S4)]</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="1.00994"
                        y3="1.44399"
                        z3="-0.51843"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.01228"
                        y3="-1.44518"
                        z3="-0.51097"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.05128"
                        y3="1.84613"
                        z3="-2.49836"/>
                  <atom elementType="S"
                        id="a4"
                        x3="-4.06363"
                        y3="-1.85627"
                        z3="-2.47376"/>
                  <atom elementType="P"
                        id="a5"
                        x3="3.17714"
                        y3="0.75763"
                        z3="-0.98422"/>
                  <atom elementType="P"
                        id="a6"
                        x3="-3.18232"
                        y3="-0.76183"
                        z3="-0.96813"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.94595"
                        y3="1.07905"
                        z3="2.15354"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.93787"
                        y3="-1.07367"
                        z3="2.15993"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.02426"
                        y3="-0.95963"
                        z3="-1.13563"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.92782"
                        y3="0.65668"
                        z3="0.56841"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.92544"
                        y3="-0.65478"
                        z3="0.58778"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.03084"
                        y3="0.95486"
                        z3="-1.12682"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.72324"
                        y3="0.27661"
                        z3="0.93481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.71998"
                        y3="-0.27427"
                        z3="0.93832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72695"
                        y3="0.26122"
                        z3="3.37225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.71424"
                        y3="-0.25268"
                        z3="3.37568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4985"
                        y3="-1.49416"
                        z3="-2.43104"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.19417"
                        y3="1.93896"
                        z3="1.29398"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.18894"
                        y3="-1.93398"
                        z3="1.31974"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.50865"
                        y3="1.48447"
                        z3="-2.4257"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.51386"
                        y3="-3.01201"
                        z3="-2.2885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.97303"
                        y3="1.54862"
                        z3="2.54532"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.95982"
                        y3="-1.53788"
                        z3="2.57422"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.52381"
                        y3="3.00285"
                        z3="-2.28899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.45853"
                        y3="-0.55116"
                        z3="0.87493"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.45559"
                        y3="0.55329"
                        z3="0.87932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.44153"
                        y3="-0.58724"
                        z3="3.38788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9292"
                        y3="0.94184"
                        z3="4.21578"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4288"
                        y3="0.5958"
                        z3="3.39184"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.91319"
                        y3="-0.93108"
                        z3="4.22178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.47157"
                        y3="-1.10851"
                        z3="-2.58248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.15344"
                        y3="-1.14268"
                        z3="-3.25037"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.77792"
                        y3="2.60888"
                        z3="0.63401"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.2215"
                        y3="2.40264"
                        z3="1.54156"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.77748"
                        y3="-2.60562"
                        z3="0.66581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.21542"
                        y3="-2.39794"
                        z3="1.5634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.48211"
                        y3="1.09827"
                        z3="-2.57833"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.16575"
                        y3="1.12991"
                        z3="-3.24198"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.53699"
                        y3="-3.37756"
                        z3="-2.09882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.86129"
                        y3="-3.33333"
                        z3="-1.45934"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.14224"
                        y3="-3.47396"
                        z3="-3.22177"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.37672"
                        y3="0.86846"
                        z3="3.1771"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.9181"
                        y3="1.04576"
                        z3="2.28016"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.20897"
                        y3="2.45523"
                        z3="3.13268"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.1937"
                        y3="-2.44195"
                        z3="3.1663"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.90566"
                        y3="-1.03451"
                        z3="2.31279"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.35876"
                        y3="-0.85634"
                        z3="3.19999"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.15459"
                        y3="3.4612"
                        z3="-3.22498"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.86919"
                        y3="3.32746"
                        z3="-1.46272"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.5465"
                        y3="3.36903"
                        z3="-2.09814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <formula concise="C 12 H 26 O 6 P 2 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.3323219999998</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/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-21356.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=000006531-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">000006531</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 32 32 31 31 16 16 16 16 16 16 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="50">31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 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 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="50">0 0 0 0 1 1 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="50">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 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">0.000267 0.000084 0.068091 0.024217</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">-2.904168e-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">3478.9898077278</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">120</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="1.009939"
                                 y3="1.44399"
                                 z3="-0.518431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.012276"
                                 y3="-1.445179"
                                 z3="-0.510968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.051284"
                                 y3="1.846133"
                                 z3="-2.498363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.063627"
                                 y3="-1.856274"
                                 z3="-2.473755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="3.177142"
                                 y3="0.757634"
                                 z3="-0.984216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-3.182318"
                                 y3="-0.761825"
                                 z3="-0.968129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.945953"
                                 y3="1.079045"
                                 z3="2.153537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.937866"
                                 y3="-1.073673"
                                 z3="2.159931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.024261"
                                 y3="-0.959629"
                                 z3="-1.135625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.927817"
                                 y3="0.656675"
                                 z3="0.568405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.92544"
                                 y3="-0.654784"
                                 z3="0.587775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.030837"
                                 y3="0.954856"
                                 z3="-1.126817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.723238"
                                 y3="0.276609"
                                 z3="0.934812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.719975"
                                 y3="-0.274267"
                                 z3="0.938316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.726946"
                                 y3="0.261218"
                                 z3="3.372245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.71424"
                                 y3="-0.252675"
                                 z3="3.375678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.498499"
                                 y3="-1.494161"
                                 z3="-2.431043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.19417"
                                 y3="1.938959"
                                 z3="1.293976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.188943"
                                 y3="-1.933983"
                                 z3="1.319742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.508653"
                                 y3="1.484466"
                                 z3="-2.425696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.513863"
                                 y3="-3.012013"
                                 z3="-2.288501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.973026"
                                 y3="1.548615"
                                 z3="2.545318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.959818"
                                 y3="-1.537875"
                                 z3="2.574223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.523811"
                                 y3="3.002853"
                                 z3="-2.288986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.45853"
                                 y3="-0.55116"
                                 z3="0.874931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.455587"
                                 y3="0.553289"
                                 z3="0.879317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.441526"
                                 y3="-0.587243"
                                 z3="3.387878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.929196"
                                 y3="0.94184"
                                 z3="4.215776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.428797"
                                 y3="0.595797"
                                 z3="3.391836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.913186"
                                 y3="-0.931083"
                                 z3="4.221776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.47157"
                                 y3="-1.10851"
                                 z3="-2.582477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.153441"
                                 y3="-1.142676"
                                 z3="-3.250371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.777921"
                                 y3="2.608878"
                                 z3="0.634009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.221501"
                                 y3="2.402642"
                                 z3="1.541558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.777483"
                                 y3="-2.605621"
                                 z3="0.665813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.215421"
                                 y3="-2.397937"
                                 z3="1.563396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.482108"
                                 y3="1.098274"
                                 z3="-2.578334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.165746"
                                 y3="1.129906"
                                 z3="-3.241982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.536992"
                                 y3="-3.37756"
                                 z3="-2.098817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.861294"
                                 y3="-3.333332"
                                 z3="-1.459336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.142239"
                                 y3="-3.473962"
                                 z3="-3.221772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.376717"
                                 y3="0.868458"
                                 z3="3.177096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.918099"
                                 y3="1.045762"
                                 z3="2.280156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.208969"
                                 y3="2.455227"
                                 z3="3.132681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.193704"
                                 y3="-2.441953"
                                 z3="3.166299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.905659"
                                 y3="-1.034508"
                                 z3="2.312792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.358755"
                                 y3="-0.856335"
                                 z3="3.19999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.15459"
                                 y3="3.461203"
                                 z3="-3.224981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.869192"
                                 y3="3.327457"
                                 z3="-1.462723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.546497"
                                 y3="3.369029"
                                 z3="-2.098139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 26 O 6 P 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.3323219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.526572 0.000000 3.651250 6.357839 0.000000 6.360511 3.651339 8.919653 0.000000 2.320519 4.756845 2.059513 7.840917 0.000000 4.758452 2.320571 7.840157 2.059474 6.538482 0.000000 2.697534 4.160043 5.645501 7.424542 3.863548 5.493289 0.000000 4.160071 2.697639 7.424055 5.643925 5.492962 3.862586 2.860596 0.000000 3.196217 4.113342 3.283920 7.268612 1.730690 6.211989 4.392510 5.154818 0.000000 3.211711 5.476071 3.291674 8.912510 1.727524 7.411282 3.403315 5.403881 2.516460 0.000000 5.475994 3.212240 8.911058 3.291753 7.410314 1.727578 5.402614 3.401873 7.166686 7.962031 0.000000 4.115490 3.195939 7.268559 3.283801 6.212748 1.730642 5.156647 4.392968 6.350554 7.168372 2.516164 0.000000 1.885972 2.840219 5.032493 6.251527 3.152094 4.466867 1.476075 2.466464 3.333122 3.247773 4.753750 4.336290 0.000000 2.840268 1.885974 6.250742 5.032393 4.466371 3.152044 2.466482 1.476099 4.334773 4.754520 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6.712406 6.204871 0.000000 2.970836 2.474529 6.588308 4.883744 4.997668 2.850295 2.769016 2.134248 5.139840 5.393366 2.764889 2.582100 2.197023 1.108808 3.326176 2.725985 5.548453 5.831962 3.721791 3.591539 6.205077 6.715154 4.418745 4.144829 3.116393 0.000000 4.423960 4.685958 6.883312 8.141001 4.892470 6.354936 2.132066 2.721392 4.806849 3.959596 6.053880 6.539310 2.698094 3.281828 1.109394 2.181608 5.983271 4.282893 6.147607 7.327587 6.265037 4.212278 6.522495 7.799966 2.513264 3.998369 0.000000 4.761448 5.639972 7.459547 8.803837 5.668078 6.832268 2.066866 3.431430 6.053295 4.730366 6.267303 6.650213 3.354054 3.865285 1.102586 2.198525 7.251001 4.493464 6.546199 7.498160 7.774943 4.417145 6.597285 7.647415 3.697362 4.119481 1.812731 0.000000 4.685835 4.423907 8.141810 6.881870 6.355368 4.891551 2.721461 2.132073 6.538117 6.055475 3.957264 4.807669 3.281783 2.697999 2.181640 1.109395 7.327858 6.150029 4.279225 5.983268 7.799172 6.527464 4.205848 6.266156 3.998372 2.513021 3.104570 2.521657 0.000000 5.639942 4.761615 8.804497 7.457305 6.832635 5.666809 3.431417 2.066917 6.648763 6.269243 4.728211 6.053814 3.865299 3.354079 2.198481 1.102587 7.497776 6.549369 4.489788 7.250467 7.645825 6.603552 4.411106 7.775602 4.119557 3.697241 2.521563 2.627213 1.812738 0.000000 3.314913 3.251767 3.923253 5.586535 2.990971 4.938115 5.243234 5.319495 2.127533 4.367732 6.275674 5.162179 3.853554 4.230226 6.155431 6.403892 1.107358 5.632629 6.924603 4.752923 2.190005 6.753872 8.254615 5.740428 3.502068 4.828441 5.993143 7.121401 6.856326 7.212240 0.000000 4.330004 4.994901 3.210081 7.293725 2.957566 6.745037 6.245900 6.783430 2.126580 4.291896 8.067215 6.866907 5.043413 5.770839 7.191512 7.723703 1.106250 5.588442 8.684624 6.296132 2.197425 6.644091 9.995351 7.095129 4.498970 6.416678 6.877900 8.064479 8.254581 8.509713 1.809956 0.000000 4.108865 7.160498 3.304775 10.381173 2.933982 8.791694 4.396969 6.968489 4.352145 2.130276 9.295274 8.173922 4.687261 6.215464 5.424006 6.772671 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5.072513 3.503529 5.319258 5.947023 3.936707 3.810371 6.388957 8.081487 9.477630 8.029944 1.813512 0.000000 3.251618 3.311178 5.584274 3.924861 4.936179 2.990559 5.318501 5.240678 5.159819 6.274095 4.366615 2.127447 4.228579 3.851174 6.402341 6.153450 4.752646 6.922548 5.631743 1.107356 5.739882 8.253688 6.752229 2.190043 4.826285 3.500437 6.854509 7.211019 5.991515 7.119232 3.687021 5.192476 7.196460 6.387396 5.924764 5.690500 0.000000 4.995270 4.327463 7.290506 3.211485 6.743020 2.957926 6.783825 6.244988 6.864334 8.066079 4.292935 2.126680 5.770435 5.042657 7.723708 7.191303 6.295000 8.683193 5.589604 1.106258 7.093841 9.995387 6.645599 2.197319 6.415519 4.499137 8.254126 8.510116 6.878212 8.064080 5.191354 6.715417 8.961725 8.080782 5.641163 5.961527 1.809991 0.000000 5.668418 5.191455 5.264134 7.760432 4.297867 7.298606 6.682614 6.593116 2.652739 4.851996 8.385653 7.927862 5.520242 6.080820 7.146299 7.603156 2.176243 6.341002 8.570912 7.765048 1.102904 6.920794 9.870032 8.802225 4.599100 7.017599 6.502359 8.082815 8.402017 8.107973 3.106201 2.543206 6.696692 6.838318 8.795997 7.743807 6.741987 8.157866 0.000000 4.942966 3.566781 5.718609 6.189946 4.323563 5.682601 5.775792 5.102984 2.663033 4.929747 6.697132 6.513990 4.478704 4.665786 6.127945 6.284997 2.175499 6.389060 6.803442 6.575824 1.102999 7.039427 8.125320 7.750142 3.653971 5.619326 5.586832 7.166087 7.056672 6.763400 2.522531 3.110695 6.942526 6.614902 7.008508 5.982049 5.663005 6.954815 1.794117 0.000000 5.725068 4.627676 5.698349 6.456719 4.897355 6.386353 7.145273 6.649147 3.384057 5.883527 7.699165 7.124885 5.775598 5.978014 7.709454 7.877976 2.161431 7.341806 7.942339 6.844746 1.105665 8.154690 9.369162 8.036868 5.078701 6.781005 7.246490 8.734295 8.547225 8.438499 2.540444 2.541307 7.669081 7.641243 7.984353 7.263621 5.869859 7.026430 1.793225 1.790220 0.000000 5.032231 6.927913 5.768240 10.516448 4.332180 8.773809 3.586386 5.749025 4.875510 2.655491 8.828967 8.567554 4.327358 5.682801 3.705085 5.216725 6.368744 2.173807 9.201846 8.898262 6.957085 1.103332 9.660475 9.058200 3.978831 6.276535 3.283114 3.601339 5.815879 5.684433 6.746922 6.844954 3.107623 2.522544 10.108172 8.421041 8.216059 9.907657 6.824153 6.743804 8.049535 0.000000 5.663984 7.875612 5.192286 11.430500 4.272234 9.830377 4.973869 7.177097 4.905451 2.653809 10.131696 9.575969 5.421082 6.899785 5.362484 6.846461 6.351399 2.177678 10.580812 9.661659 6.994783 1.102876 11.184397 9.796587 4.940908 7.521710 4.892183 5.352250 7.444137 7.371856 6.932367 6.558912 2.540303 3.107779 11.416399 9.787441 8.852725 10.630961 6.664147 7.044000 8.059543 1.792149 0.000000 5.655535 8.197148 5.780994 11.661998 4.894792 9.878247 4.585401 7.154227 5.886648 3.384029 9.979286 9.396214 5.449659 6.886055 4.995958 6.517376 7.341617 2.162680 10.529609 9.560315 8.157421 1.105717 10.938966 9.459929 5.310517 7.287752 4.849266 4.666893 6.898158 7.080537 7.702688 7.610089 2.540231 2.546462 11.464155 9.848157 8.900985 10.607952 8.011584 8.111779 9.216246 1.792331 1.793392 0.000000 8.195302 5.656871 11.659583 5.781894 9.875991 4.895099 7.149720 4.582262 9.393550 9.977610 3.383970 5.886183 6.883336 5.447662 6.511808 4.990228 9.560258 10.527590 2.162718 7.341435 9.459725 10.939499 1.105719 8.156861 7.285443 5.308039 6.893136 7.073992 4.842862 4.660429 8.902380 10.608327 11.461095 9.845078 2.540169 2.546535 7.701296 7.611626 10.238255 8.483163 9.782053 10.126791 11.679965 11.497787 0.000000 7.873009 5.664580 11.427424 5.194171 9.827477 4.272632 7.171963 4.970299 9.572913 10.129177 2.653515 4.904394 6.896385 5.418346 6.840526 5.356475 9.661528 10.577620 2.177686 6.351232 9.796467 11.183576 1.102878 6.993822 7.518800 4.937519 7.438883 7.364954 4.885133 5.345999 8.853962 10.631452 11.411900 9.783346 2.540417 3.107718 6.931066 6.561046 10.682502 8.935273 10.067323 10.492643 12.005409 11.678417 1.793392 0.000000 6.923946 5.031587 10.512056 5.768740 8.769391 4.331992 5.742881 3.582100 8.562544 8.825062 2.655570 4.874940 5.678138 4.323736 5.209890 3.698346 8.895914 9.197776 2.173820 6.367933 9.055571 9.658909 1.103339 6.956235 6.272148 3.975041 5.809559 5.676943 3.275690 3.594660 8.215425 9.905667 10.103010 8.416152 3.107634 2.522338 6.744229 6.845979 9.837518 8.156828 9.505468 8.904151 10.491797 10.124837 1.792333 1.792143 0.000000 4.626965 5.722179 6.453627 5.699502 6.384174 4.897302 6.649549 7.144424 7.122476 7.697456 5.883398 3.384062 5.977241 5.774504 7.878232 7.709487 6.843771 7.940085 7.341739 2.161413 8.035793 9.367884 8.154192 1.105665 6.779600 5.078369 8.547039 8.439300 7.247040 8.734269 5.868912 7.026488 7.979848 7.262424 7.669694 7.640906 2.540437 2.541195 8.968335 8.087678 8.158386 9.506150 10.065247 9.780279 9.215852 8.059086 8.048586 0.000000 3.567707 4.941477 6.190227 5.719161 5.683172 4.323326 5.104678 5.775893 6.513984 6.698050 4.928584 2.662985 4.666534 4.478627 6.286388 6.128734 6.577414 6.803799 6.387966 2.175510 7.751255 8.126784 7.037070 1.102998 5.619789 3.654070 7.057908 6.765168 5.587724 7.166773 5.665010 6.957343 7.006907 5.982988 6.941919 6.614368 2.522633 3.110634 8.636475 7.634307 8.089817 8.160023 8.936284 8.484037 8.109643 7.040903 6.741137 1.790222 0.000000 5.192529 5.667273 7.759231 5.264248 7.298461 4.298081 6.595671 6.683840 7.927079 8.386459 4.852711 2.652848 6.082145 5.521131 7.605650 7.148503 7.765528 8.571433 6.341655 2.176233 8.802380 9.872075 6.921427 1.102903 7.018356 4.600602 8.404097 8.111017 6.505021 8.084962 6.742695 8.159184 8.794225 7.745134 6.697104 6.839177 3.106222 2.543034 9.782243 8.635619 8.969437 9.841660 10.683895 10.239858 8.012185 6.664315 6.825221 1.793230 1.794111 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H26O6P2S4</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="1.333029"
                                 y3="-0.327464"
                                 z3="-1.155226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.332262"
                                 y3="-0.329393"
                                 z3="1.154087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.385703"
                                 y3="-2.300058"
                                 z3="-0.80639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-4.386821"
                                 y3="-2.299541"
                                 z3="0.807002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="3.268832"
                                 y3="-0.7897"
                                 z3="0.038011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a6"
                                 x3="-3.269209"
                                 y3="-0.790111"
                                 z3="-0.037983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.175266"
                                 y3="2.343725"
                                 z3="-0.813829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.176344"
                                 y3="2.342298"
                                 z3="0.814955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.702488"
                                 y3="-0.944402"
                                 z3="1.666081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.968337"
                                 y3="0.764379"
                                 z3="0.32062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.967791"
                                 y3="0.76435"
                                 z3="-0.321107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.703578"
                                 y3="-0.945509"
                                 z3="-1.666183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.766822"
                                 y3="1.123136"
                                 z3="-0.091242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.767127"
                                 y3="1.122541"
                                 z3="0.091351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.760486"
                                 y3="3.560541"
                                 z3="-0.072634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.762486"
                                 y3="3.559943"
                                 z3="0.074585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.06561"
                                 y3="-2.241883"
                                 z3="2.054907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.537281"
                                 y3="1.492738"
                                 z3="-0.857278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.536917"
                                 y3="1.493534"
                                 z3="0.856154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.064788"
                                 y3="-2.242331"
                                 z3="-2.054063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.710285"
                                 y3="-2.101924"
                                 z3="3.53091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.194366"
                                 y3="2.745103"
                                 z3="-0.287484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.191213"
                                 y3="2.747011"
                                 z3="0.28557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.709842"
                                 y3="-2.103038"
                                 z3="-3.530216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.278393"
                                 y3="1.063433"
                                 z3="0.890681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.278757"
                                 y3="1.063363"
                                 z3="-0.890579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.246734"
                                 y3="3.576271"
                                 z3="0.924396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.12035"
                                 y3="4.405683"
                                 z3="-0.682493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.24879"
                                 y3="3.576004"
                                 z3="-0.922414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.122892"
                                 y3="4.404435"
                                 z3="0.685028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.163997"
                                 y3="-2.394893"
                                 z3="1.430467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.788534"
                                 y3="-3.059173"
                                 z3="1.872679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.268351"
                                 y3="0.835202"
                                 z3="-1.365507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.706295"
                                 y3="1.738996"
                                 z3="-1.54372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.269718"
                                 y3="0.837166"
                                 z3="1.363386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.706416"
                                 y3="1.738512"
                                 z3="1.543627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.162909"
                                 y3="-2.393393"
                                 z3="-1.429539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.7864"
                                 y3="-3.060659"
                                 z3="-1.871241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.613014"
                                 y3="-1.910638"
                                 z3="4.134969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.996988"
                                 y3="-1.27474"
                                 z3="3.68447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.239666"
                                 y3="-3.036799"
                                 z3="3.887313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.448693"
                                 y3="3.374405"
                                 z3="0.227582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.989088"
                                 y3="2.481138"
                                 z3="0.430203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.642625"
                                 y3="3.334541"
                                 z3="-1.108602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.639852"
                                 y3="3.337016"
                                 z3="1.106077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.985219"
                                 y3="2.484384"
                                 z3="-0.433402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.443783"
                                 y3="3.375262"
                                 z3="-0.228245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.237689"
                                 y3="-3.037433"
                                 z3="-3.885845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.997955"
                                 y3="-1.27479"
                                 z3="-3.684577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.612954"
                                 y3="-1.913792"
                                 z3="-4.134344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 26 O 6 P 2 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">430.3323219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2129399 0.0969046 0.0838227</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= 24310 NPrTT= 114102 LenC2= 19417 LenP2D= 53164.</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= 340 RedAO= T EigKep= 3.54D-03 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 313 313 313 313 313 MxSgAt= 50 MxSgA2= 50.</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">-3196.62140133482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3196.04837817630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.573023158514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3196.98115007283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.932771896524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.17834839119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197198318363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.26283994615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084491554961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30123012397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038390177820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30576372356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004533599589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30607388481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310161252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30614867703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074792219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30615998959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011312557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650427286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344283275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650586329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001590424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650577397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650682618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001052216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650690615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650691120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650691136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650691151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3197.30650691151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-3197.30650691</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">3.186403726531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.452220553322e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.659505492054e+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=      370090 IEndB=      370090 NGot=   402653184 MDV=   402415675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415675 LenY=   402299634</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 402652340 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 6.64D+02 9.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 4.18D+02 4.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 2.04D+00 2.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.21D-03 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 2.28D-07 2.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 2.52D-11 3.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 8.61D-15 7.11D-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 712 with 153 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 293.89 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">341.782 -0.006 311.545 -20.184 -0.009 228.337</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">596.008 -0.037 606.801 -22.352 -0.049 467.668</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">PT9844.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T13:14:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-88.10867 -88.10867 -88.07166 -88.07165 -76.50002 -76.50001 -18.80572 -18.80568 -18.80553 -18.80553 -18.79402 -18.79401 -10.00233 -10.00226 -9.96771 -9.96762 -9.96159 -9.96156 -9.96066 -9.96066 -9.89835 -9.89834 -9.89461 -9.89459 -7.70906 -7.70905 -7.67219 -7.67218 -6.47057 -6.47055 -5.73202 -5.73202 -5.72820 -5.72820 -5.71837 -5.71837 -5.69867 -5.69865 -5.68497 -5.68496 -5.68447 -5.68445 -4.68728 -4.68726 -4.68658 -4.68656 -4.68593 -4.68591 -0.98137 -0.96992 -0.96966 -0.94356 -0.93684 -0.93677 -0.76513 -0.72679 -0.71954 -0.69417 -0.68869 -0.68851 -0.68524 -0.67242 -0.67084 -0.61562 -0.59668 -0.58540 -0.58447 -0.55906 -0.55901 -0.54072 -0.52360 -0.52224 -0.46756 -0.46390 -0.46125 -0.45981 -0.45569 -0.44445 -0.44135 -0.43147 -0.42850 -0.42837 -0.42480 -0.41678 -0.40821 -0.37750 -0.37341 -0.37305 -0.37232 -0.37177 -0.36866 -0.36526 -0.34982 -0.34870 -0.34211 -0.34208 -0.33702 -0.33291 -0.33193 -0.33146 -0.32312 -0.31896 -0.31824 -0.30984 -0.30964 -0.29750 -0.29581 -0.27826 -0.25886 -0.25682 -0.25629 -0.25531 -0.25192 -0.24899 -0.23113 -0.22602 -0.22191 -0.22007 -0.21525 -0.21463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.11252 -0.11108 -0.04024 -0.03926 -0.03781 -0.03682 -0.02953 -0.01627 0.01338 0.01738 0.02466 0.05262 0.07254 0.07276 0.07774 0.08024 0.08645 0.08770 0.09322 0.10245 0.10277 0.10480 0.10738 0.11375 0.11649 0.12177 0.12578 0.13754 0.14168 0.15024 0.15722 0.15766 0.15903 0.16156 0.16577 0.16628 0.16678 0.16846 0.17228 0.17476 0.17867 0.18113 0.18377 0.18640 0.18856 0.18911 0.19309 0.19559 0.19911 0.19948 0.23116 0.24537 0.24632 0.26231 0.26573 0.26778 0.26882 0.27152 0.27691 0.27761 0.27864 0.28193 0.28240 0.28687 0.29046 0.29219 0.29480 0.29739 0.30191 0.31498 0.32879 0.33173 0.33612 0.34500 0.35011 0.36877 0.37278 0.39418 0.40038 0.40089 0.42187 0.42499 0.42712 0.43619 0.44237 0.45943 0.46381 0.47014 0.47476 0.48121 0.50064 0.50077 0.53345 0.54014 0.55201 0.55912 0.56765 0.56943 0.57624 0.58703 0.60131 0.61071 0.61163 0.63458 0.63734 0.64512 0.64695 0.67919 0.68534 0.70326 0.73562 0.73944 0.78038 0.78507 0.79148 0.79616 0.79945 0.81695 0.83069 0.83487 0.84718 0.86064 0.86905 0.87222 0.87743 0.88026 0.89720 0.90634 0.90759 0.92257 0.93156 0.93703 0.94904 0.96723 0.96820 1.01516 1.01728 1.02238 1.03276 1.04573 1.05599 1.05842 1.06098 1.07002 1.07165 1.07577 1.07791 1.07817 1.08694 1.09625 1.10696 1.11053 1.12570 1.13130 1.13335 1.14286 1.17118 1.18458 1.18986 1.24077 1.25400 1.26264 1.26670 1.28804 1.30686 1.45626 1.54582 1.55862 1.62408 1.63465 1.64300 1.74013 4.60854 4.62451 4.63538 4.64632 4.75755 4.76503 5.10023 5.11027 5.11456 5.12887 5.12894 5.15161 5.18692 5.18995 5.19115 5.21639 5.22758 5.26815 6.26618 6.27468 7.27242 7.27754 7.36437 7.41672 22.39650 22.47326 22.47572 22.48266 22.48489 22.50872 22.56564 22.61246 22.61501 22.61511 22.61559 22.63710 41.41820 41.41935 41.48363 41.48556 41.48811 41.52356 166.63085 166.63987 191.45742 191.46305 191.60101 191.64654</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S S S P P O O O O O O 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="50">0.047269 0.047197 -0.218114 -0.218080 0.607128 0.607213 -0.224387 -0.224423 -0.467946 -0.466194 -0.466230 -0.467900 -0.305026 -0.304909 -0.288247 -0.288164 -0.218123 -0.212185 -0.212159 -0.218136 -0.653155 -0.657653 -0.657716 -0.653134 0.308571 0.308541 0.216985 0.222522 0.216970 0.222508 0.229907 0.236074 0.228241 0.250659 0.228271 0.250618 0.229945 0.236018 0.234242 0.237832 0.213119 0.230385 0.236950 0.211098 0.211098 0.236977 0.230388 0.213113 0.237805 0.234238</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S S S P P O O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.047269 0.047197 -0.218114 -0.218080 0.607128 0.607213 -0.224387 -0.224423 -0.467946 -0.466194 -0.466230 -0.467900 0.003545 0.003632 0.151260 0.151314 0.247858 0.266715 0.266730 0.247827 0.032037 0.020781 0.020747 0.032021</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">1.09654419e-03 1.86821903e+00 7.39281331e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.41782498e+02 -5.58248220e-03 3.11545335e+02 -2.01839477e+01 -8.95342915e-03 2.28336785e+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">-9.4759 -5.9347 -1.3984 -0.0016 -0.0013 0.0007 12.7224 15.9457 16.6331</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <atom elementType="H"
                        id="a42"
                        x3="4.376717"
                        y3="0.868458"
                        z3="3.177096"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.918099"
                        y3="1.045762"
                        z3="2.280156"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.208969"
                        y3="2.455227"
                        z3="3.132681"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.193704"
                        y3="-2.441953"
                        z3="3.166299"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.905659"
                        y3="-1.034508"
                        z3="2.312792"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.358755"
                        y3="-0.856335"
                        z3="3.19999"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.15459"
                        y3="3.461203"
                        z3="-3.224981"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.869192"
                        y3="3.327457"
                        z3="-1.462723"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.546497"
                        y3="3.369029"
                        z3="-2.098139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">430.3323219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/2C4H10O2PS.C4H6O2S2/c2*1-3-5-7(8)6-4-2;7-3-4(8)6-2-1-5-3/h2*3-4H2,1-2H3;3-4H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,9,10,5,3;23,24,19,20,11,12,6,4;15,16,13,14,7,8,1,2/E:2*(1,2)(3,4)(5,6);(1,2)(3,4)(5,6)(7,8)/CRV:2*8.1;7.1,8.1/rA:50S1S1S1S1PPOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s5;s5;s6;s6;s1s7;s2s8s13;s7;s8s15;s9;s10;s11;s12;s17;s18;s19;s20;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
