<?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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006087</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="-1.5677"
                        y3="1.5735"
                        z3="0.4355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7272"
                        y3="-2.6673"
                        z3="-0.7486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.6450"
                        y3="-0.0358"
                        z3="-1.3787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.1925"
                        y3="-1.4572"
                        z3="0.3449"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.9625"
                        y3="-0.6125"
                        z3="2.0626"/>
                  <atom elementType="O" id="a6" x3="2.2372" y3="2.3150" z3="0.4677"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.4902"
                        y3="-2.2189"
                        z3="-0.4830"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.6222"
                        y3="-0.7957"
                        z3="0.3767"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.5486"
                        y3="-0.6410"
                        z3="0.2271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7259"
                        y3="-0.0500"
                        z3="1.2652"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.2962"
                        y3="1.4370"
                        z3="-0.2455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4434"
                        y3="-0.0656"
                        z3="-0.5677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6479"
                        y3="-1.0958"
                        z3="0.9491"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7102"
                        y3="-1.7566"
                        z3="0.0480"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2671"
                        y3="1.9574"
                        z3="0.8231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4014"
                        y3="2.2915"
                        z3="-1.5099"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8320"
                        y3="-0.6100"
                        z3="-0.4585"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.7535"
                        y3="-0.4413"
                        z3="0.8644"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8575"
                        y3="0.0450"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0397"
                        y3="1.4060"
                        z3="-0.1547"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6709"
                        y3="-0.8764"
                        z3="-0.6335"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0756"
                        y3="1.8633"
                        z3="-0.9695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.7066"
                        y3="-0.4190"
                        z3="-1.4483"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.9090"
                        y3="0.9508"
                        z3="-1.6162"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.6395"
                        y3="2.7535"
                        z3="1.7635"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.1878"
                        y3="-2.8501"
                        z3="0.5887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0791"
                        y3="-0.0232"
                        z3="2.3000"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0689"
                        y3="-0.3030"
                        z3="-1.5727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.3956"
                        y3="-1.7382"
                        z3="1.8022"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2487"
                        y3="1.3469"
                        z3="1.7329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0327"
                        y3="2.9902"
                        z3="1.1081"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2987"
                        y3="1.9609"
                        z3="0.4540"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.2034"
                        y3="3.3489"
                        z3="-1.2978"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6925"
                        y3="1.9675"
                        z3="-2.2809"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4050"
                        y3="2.2332"
                        z3="-1.9446"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4953"
                        y3="-0.4531"
                        z3="-0.7716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.5620"
                        y3="-0.3793"
                        z3="-1.3227"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2388"
                        y3="2.9289"
                        z3="-1.1058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.3595"
                        y3="-1.1238"
                        z3="-1.9561"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.7152"
                        y3="1.3069"
                        z3="-2.2507"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.8390"
                        y3="3.3720"
                        z3="2.1786"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.5471"
                        y3="3.3609"
                        z3="1.6896"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.8120"
                        y3="1.9084"
                        z3="2.4362"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8657"
                        y3="-3.8938"
                        z3="0.6383"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.9647"
                        y3="-2.3703"
                        z3="1.5460"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.2662"
                        y3="-2.8263"
                        z3="0.4027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 N 2 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.25669999999974</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/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/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-3457.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=000006087.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">000006087</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 11 14 17 37 17 18 20 25 21 26 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 22 23 24 38 24 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8301 1.8628 1.2101 1.3555 0.9808 1.2219 1.2283 1.363 1.4259 1.3629 1.426 1.4659 1.4489 1.365 1.4696 1.3776 1.0176 1.5348 1.0937 1.5438 1.5347 1.5297 1.4955 1.0985 1.5418 1.0973 1.0958 1.0967 1.0956 1.0965 1.0963 1.0953 1.4856 1.3815 1.3815 1.395 1.3949 1.3948 1.0866 1.3948 1.0867 1.086 1.0935 1.0946 1.0938 1.0934 1.0938 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 17 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 30 30 31 11 11 11 33 33 34 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 41 41 42 7 7 7 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 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 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 37 25 26 12 14 14 18 36 36 8 13 27 13 27 27 12 15 16 15 16 16 11 17 28 17 28 28 10 14 29 14 29 29 8 13 13 30 31 32 31 32 32 33 34 35 34 35 35 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 38 38 24 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">91.176 111.9396 116.9981 117.0079 119.0309 95.4825 125.2021 121.9836 119.7789 118.2328 103.2582 116.768 115.7925 87.5929 112.859 115.9992 103.6561 107.9157 108.9689 114.5216 111.3853 110.0357 107.4803 107.1717 107.1102 115.3159 111.6412 107.7397 117.5259 113.983 112.0814 85.8984 113.5951 111.2159 132.7627 135.807 91.0255 112.2445 111.4103 111.2331 107.7764 107.2946 106.6045 111.4931 111.8226 111.1829 107.714 107.0719 107.3166 124.2686 110.6787 125.0526 125.4436 119.2413 115.3051 118.9951 119.0602 121.9447 121.9439 119.0327 119.0234 121.9009 119.0732 119.0259 120.0027 120.415 119.5823 120.0052 120.4231 119.5717 119.9982 119.9965 120.0053 108.2028 110.0739 111.4553 108.5885 108.6024 109.8454 108.2093 111.3336 110.1589 108.5981 108.584 109.8851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">11 11 11 10 10 10 37 37 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 36 36 36 13 13 36 36 1 1 1 8 8 8 27 27 27 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 28 28 9 9 10 10 29 29 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 38 38 21 21 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 10 11 11 11 17 17 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 13 27 12 15 16 4 12 19 22 41 42 43 19 23 44 45 46 1 13 27 1 13 27 11 17 28 11 17 28 2 13 2 13 10 14 29 10 14 29 5 19 5 19 9 14 29 9 14 29 9 14 29 8 17 28 8 17 28 8 17 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">31.3681 125.4123 -92.4892 -36.4056 85.426 -155.1109 0.1709 -179.937 89.9943 -90.0114 -172.8381 68.644 -53.4946 -90.0037 90.0177 174.4727 55.2032 -66.9622 -18.9708 -135.9209 106.794 116.7214 -0.2287 -117.5138 -8.084 -132.5934 112.0151 -129.7707 105.7199 -9.6716 -173.1441 0.2275 -41.5131 131.8585 103.4898 -158.256 -30.8177 -75.7082 22.546 149.9843 -0.0037 -178.8383 179.2063 0.3717 11.5289 -103.4419 145.1758 115.1729 0.2021 -111.1803 -130.4914 114.5378 3.1554 30.5515 149.983 -86.629 -86.7572 32.6743 156.0624 147.5771 -92.9914 30.3966 -63.3717 57.6039 176.397 51.4758 172.4514 -68.7556 177.8433 -61.1811 57.612 -60.8934 59.7655 179.702 -174.6411 -53.9822 65.9543 57.2437 177.9026 -62.1609 -175.9236 3.9675 64.4749 -115.634 -60.9523 118.9388 54.4269 -118.5903 172.8003 -0.2169 -73.4565 113.5263 -88.9099 91.132 90.002 -89.956 0.0414 -179.9529 179.9982 0.0039 -0.0316 179.9471 -179.9884 -0.0097 -179.9957 -0.0481 -0.0013 179.9464 179.9921 0.0344 0.0128 -179.9449 0.0045 179.9822 -179.9435 0.0341 -0.0104 -179.988 179.9477 -0.0299</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 102080 LenC2= 16740 LenP2D= 50952.</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= 308 RedAO= T EigKep= 4.47D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 44 out of a maximum of 263</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="132">0.00034 0.00328 0.00342 0.00354 0.00476 0.00488 0.00682 0.00828 0.00883 0.01140 0.01406 0.01488 0.01700 0.01778 0.01911 0.02100 0.02158 0.02180 0.02183 0.02280 0.02297 0.02371 0.02686 0.02944 0.03097 0.03524 0.03957 0.04010 0.04217 0.04391 0.04870 0.05306 0.05428 0.05520 0.05608 0.05699 0.05708 0.06062 0.06486 0.07058 0.07173 0.07787 0.08222 0.09538 0.09728 0.10238 0.10521 0.10843 0.11192 0.12279 0.13169 0.14529 0.15562 0.15754 0.15954 0.15969 0.15986 0.16001 0.16003 0.16009 0.16032 0.16065 0.16081 0.16143 0.16201 0.16301 0.16543 0.16634 0.17474 0.18350 0.21388 0.21419 0.22126 0.22462 0.22630 0.23282 0.23722 0.24152 0.24632 0.24968 0.25041 0.25315 0.25351 0.26140 0.27084 0.27414 0.29031 0.29211 0.29647 0.31726 0.32252 0.33369 0.33882 0.34017 0.34080 0.34085 0.34123 0.34189 0.34237 0.34254 0.34292 0.34367 0.34392 0.34433 0.34449 0.34536 0.34754 0.35206 0.35276 0.35291 0.36523 0.37130 0.37925 0.40652 0.41659 0.43108 0.44898 0.45202 0.45789 0.46132 0.47104 0.47731 0.49456 0.50042 0.51316 0.52672 0.54487 0.56576 0.73888 0.89260 0.94293 0.99108</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.00710629D-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">0.00367518 0.00000454 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000200 0.00000065 0.00000065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</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">0.000015 0.000004 0.014808 0.003675</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.567945e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">10 11 14 17 37 17 18 20 25 21 26 10 12 14 13 18 36 13 27 12 15 16 17 28 14 29 30 31 32 33 34 35 19 20 21 22 23 24 38 24 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.9053 1.9519 1.2407 1.4054 0.9958 1.2437 1.2711 1.4092 1.4659 1.4039 1.4779 1.4849 1.4616 1.4272 1.4358 1.3932 1.0261 1.582 1.0979 1.5992 1.5442 1.5388 1.531 1.1064 1.5745 1.1042 1.1035 1.1025 1.1072 1.1043 1.104 1.1056 1.51 1.4329 1.4292 1.4132 1.4157 1.4113 1.0929 1.4065 1.0941 1.0952 1.0998 1.1065 1.1059 1.1004 1.1029 1.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 17 20 21 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 30 30 31 11 11 11 33 33 34 3 3 4 5 5 9 18 18 20 6 6 19 7 7 19 20 20 24 21 21 24 22 22 23 6 6 6 41 41 42 7 7 7 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 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 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 37 25 26 12 14 14 18 36 36 8 13 27 13 27 27 12 15 16 15 16 16 11 17 28 17 28 28 10 14 29 14 29 29 8 13 13 30 31 32 31 32 32 33 34 35 34 35 35 4 12 12 9 19 19 20 21 21 19 22 22 19 23 23 24 38 38 24 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">88.7485 109.3849 119.0584 116.7272 119.1739 93.8476 127.0029 120.904 120.2296 118.0264 103.3297 116.7042 110.5834 88.5877 116.9157 118.1914 104.4964 107.9802 108.4757 112.7093 110.989 111.7998 108.2464 112.5679 108.5556 111.0824 108.8784 107.4258 120.4864 117.7004 107.9457 84.751 111.3239 113.2768 131.3225 137.5923 90.9698 112.03 109.7063 110.6044 108.2086 108.1756 107.9965 110.8621 111.3689 109.5978 108.4688 108.0925 108.3563 122.8117 109.3871 127.7914 121.0598 122.2488 116.6914 123.5061 119.4197 117.028 116.1847 122.0469 121.768 120.7134 117.7424 121.2569 119.3966 120.8115 119.7853 120.0036 118.4972 121.457 120.406 119.4946 120.0797 104.7022 111.1398 110.9193 110.0045 109.902 110.0537 105.2207 109.1293 110.8459 110.3817 109.9392 111.1617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">11 11 11 10 10 10 37 37 25 25 20 20 20 26 26 21 21 21 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 36 36 36 13 13 36 36 1 1 1 8 8 8 27 27 27 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 28 28 9 9 10 10 29 29 5 5 9 9 18 18 21 21 18 18 20 20 6 6 19 19 7 7 19 19 20 20 38 38 21 21 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 1 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">10 10 10 11 11 11 17 17 20 20 25 25 25 21 21 26 26 26 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">8 13 27 12 15 16 4 12 19 22 41 42 43 19 23 44 45 46 1 13 27 1 13 27 11 17 28 11 17 28 2 13 2 13 10 14 29 10 14 29 5 19 5 19 9 14 29 9 14 29 9 14 29 8 17 28 8 17 28 8 17 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 8 2 8 2 8 20 21 20 21 6 22 6 22 7 23 7 23 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">35.3326 130.5443 -90.5352 -33.6936 86.514 -152.1481 -0.8744 -179.8176 175.4378 -4.8029 -177.289 63.9833 -58.795 -101.0953 84.9843 -172.0773 69.472 -53.2757 -30.2576 -147.3949 91.4434 106.495 -10.6424 -131.8041 4.6605 -118.5132 122.6972 -116.469 120.3573 1.5678 -165.8627 10.6922 -34.3753 142.1796 116.5888 -142.5056 -12.774 -52.7106 48.195 177.9266 -1.3594 178.6391 168.1695 -11.832 24.6125 -94.5712 152.4656 128.8391 9.6555 -103.3077 -111.1246 129.6917 16.7285 22.7619 146.8303 -95.0686 -94.2283 29.8402 147.9412 139.4912 -96.4404 21.6607 -61.9605 58.2376 177.2675 52.9441 173.1421 -67.8279 178.7884 -61.0136 58.0164 -65.0486 55.8256 175.7116 -179.3077 -58.4334 61.4526 53.9094 174.7837 -65.3303 -158.3999 22.724 80.0251 -98.8509 -38.9517 142.1723 44.2993 -131.8638 166.1147 -10.0483 -82.9075 100.9295 -146.7959 30.6533 33.2056 -149.3453 -7.0269 173.213 175.4673 -4.2927 12.4679 -173.8273 -169.9197 3.785 -177.7632 1.3085 1.9827 -178.9455 172.8828 -4.7903 -1.0027 -178.6758 0.9968 179.3848 -178.0846 0.3034 -1.4798 -179.8583 176.1228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-1.5677"
                                 y3="1.5735"
                                 z3="0.4355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7272"
                                 y3="-2.6673"
                                 z3="-0.7486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.6450"
                                 y3="-0.0358"
                                 z3="-1.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.1925"
                                 y3="-1.4572"
                                 z3="0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.9625"
                                 y3="-0.6125"
                                 z3="2.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.2372" y3="2.3150" z3="0.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.4902"
                                 y3="-2.2189"
                                 z3="-0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.6222"
                                 y3="-0.7957"
                                 z3="0.3767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.5486"
                                 y3="-0.6410"
                                 z3="0.2271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7259"
                                 y3="-0.0500"
                                 z3="1.2652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2962"
                                 y3="1.4370"
                                 z3="-0.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4434"
                                 y3="-0.0656"
                                 z3="-0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6479"
                                 y3="-1.0958"
                                 z3="0.9491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7102"
                                 y3="-1.7566"
                                 z3="0.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2671"
                                 y3="1.9574"
                                 z3="0.8231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4014"
                                 y3="2.2915"
                                 z3="-1.5099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8320"
                                 y3="-0.6100"
                                 z3="-0.4585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.7535"
                                 y3="-0.4413"
                                 z3="0.8644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8575"
                                 y3="0.0450"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.0397"
                                 y3="1.4060"
                                 z3="-0.1547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.6709"
                                 y3="-0.8764"
                                 z3="-0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.0756"
                                 y3="1.8633"
                                 z3="-0.9695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.7066"
                                 y3="-0.4190"
                                 z3="-1.4483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.9090"
                                 y3="0.9508"
                                 z3="-1.6162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.6395"
                                 y3="2.7535"
                                 z3="1.7635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.1878"
                                 y3="-2.8501"
                                 z3="0.5887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0791"
                                 y3="-0.0232"
                                 z3="2.3000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0689"
                                 y3="-0.3030"
                                 z3="-1.5727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.3956"
                                 y3="-1.7382"
                                 z3="1.8022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.2487"
                                 y3="1.3469"
                                 z3="1.7329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.0327"
                                 y3="2.9902"
                                 z3="1.1081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2987"
                                 y3="1.9609"
                                 z3="0.4540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.2034"
                                 y3="3.3489"
                                 z3="-1.2978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.6925"
                                 y3="1.9675"
                                 z3="-2.2809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.4050"
                                 y3="2.2332"
                                 z3="-1.9446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4953"
                                 y3="-0.4531"
                                 z3="-0.7716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.5620"
                                 y3="-0.3793"
                                 z3="-1.3227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2388"
                                 y3="2.9289"
                                 z3="-1.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.3595"
                                 y3="-1.1238"
                                 z3="-1.9561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.7152"
                                 y3="1.3069"
                                 z3="-2.2507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.8390"
                                 y3="3.3720"
                                 z3="2.1786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.5471"
                                 y3="3.3609"
                                 z3="1.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.8120"
                                 y3="1.9084"
                                 z3="2.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.8657"
                                 y3="-3.8938"
                                 z3="0.6383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.9647"
                                 y3="-2.3703"
                                 z3="1.5460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.2662"
                                 y3="-2.8263"
                                 z3="0.4027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.25669999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.405896 0.000000 4.744001 4.761405 0.000000 4.725730 3.829933 2.279459 0.000000 4.459637 5.073355 8.369539 7.406621 0.000000 3.876612 6.482219 8.429978 8.333368 3.345059 0.000000 6.388137 5.243364 9.435045 8.755278 3.375569 4.798967 0.000000 2.593942 2.360130 3.577177 2.654249 4.888281 5.770486 6.334510 0.000000 3.070206 3.199554 6.426939 5.800025 2.317107 3.412799 3.412773 3.178095 0.000000 1.830077 3.302371 4.727553 3.852853 3.815304 4.683524 5.913377 1.465897 2.569102 0.000000 1.862822 4.422686 2.995020 3.510117 6.097680 5.647836 7.712149 2.413785 4.395898 2.638034 0.000000 2.685388 3.122004 2.346412 2.414278 6.036666 6.245681 7.260763 1.448898 4.110822 2.511886 1.543790 0.000000 2.869665 2.552780 5.613667 4.598810 2.878828 4.493229 4.520634 2.077393 1.469605 1.534829 3.854301 3.343174 0.000000 3.355597 1.210056 4.525403 3.507735 4.342385 5.686479 5.247842 1.364960 2.525632 2.096260 3.577795 2.498510 1.541791 0.000000 2.753974 5.505378 3.274046 3.569949 6.851909 6.523811 8.906351 3.237982 5.504350 3.268456 1.534721 2.589466 4.736720 4.575185 0.000000 2.768133 5.288877 3.235318 4.549843 7.068762 5.975388 8.300144 3.700975 5.217205 3.998888 1.529688 2.538784 5.010214 4.655569 2.510766 0.000000 4.027724 3.735830 1.355523 1.221949 7.247150 7.706300 8.476330 2.369654 5.424193 3.596192 2.567929 1.495495 4.441175 3.364055 2.924577 3.401582 0.000000 3.908164 4.435326 7.741688 7.039094 1.228281 2.826398 2.826920 4.417035 1.377612 3.524199 5.500851 5.403687 2.490435 3.793908 6.480979 6.299086 6.719177 0.000000 4.702195 5.378900 8.613518 8.196332 2.344863 2.399761 2.399237 5.556776 2.419582 4.756458 6.313849 6.327157 3.807228 4.910418 7.422869 6.818544 7.730801 1.485595 0.000000 4.648067 6.298240 8.888249 8.730214 3.186082 1.362963 3.667510 6.098113 3.246777 5.181409 6.336626 6.660838 4.590836 5.710050 7.392527 6.641419 8.131434 2.470909 1.381540 0.000000 5.881131 5.688590 9.383386 8.936132 3.202691 3.667856 1.362941 6.374176 3.247276 5.780437 7.351384 7.160656 4.604866 5.495037 8.553593 7.798788 8.508872 2.471728 1.381533 2.415991 0.000000 5.822787 7.365298 9.912825 9.932323 4.448416 2.376824 4.152557 7.330966 4.488106 6.504768 7.419524 7.772867 5.894807 6.900323 8.533634 7.508723 9.258708 3.750536 2.392672 1.395031 2.789737 0.000000 6.847306 6.851147 10.358924 10.113635 4.460263 4.152559 2.377199 7.562000 4.488342 6.991159 8.302787 8.205050 5.905612 6.723348 9.556873 8.549285 9.591719 3.750984 2.392596 2.789728 1.394915 2.415844 0.000000 6.822380 7.608057 10.602674 10.568097 4.965817 3.652697 3.652962 7.983789 4.994464 7.302463 8.333098 8.479092 6.453563 7.342573 9.547997 8.418523 9.932948 4.248353 2.762758 2.416086 2.416040 1.394788 1.394815 0.000000 4.566893 7.400256 9.289056 9.004590 3.446411 1.425912 5.522247 6.496578 4.272589 5.211970 6.403264 7.098133 5.127120 6.496448 7.015643 6.886295 8.489625 3.435131 3.240772 2.378110 4.470522 3.213118 4.965211 4.452272 0.000000 7.260681 6.067043 10.415129 9.486287 3.482987 5.522476 1.426044 7.116291 4.272547 6.577998 8.665182 8.205237 5.156690 6.022832 9.728943 9.404049 9.352618 3.435716 3.240515 4.470477 2.378329 4.965553 3.213840 4.452926 5.931081 0.000000 2.507457 4.050810 5.123342 3.946141 4.091230 5.239747 6.601764 2.142614 3.403439 1.093746 3.176962 3.175975 2.241369 2.865705 3.300205 4.649909 3.941080 4.113949 5.447627 5.854082 6.511211 7.220031 7.762225 8.069625 5.501189 7.084769 0.000000 3.131728 2.840636 2.597176 3.085295 6.214997 6.258742 6.919531 2.059722 4.054606 3.149815 2.200165 1.098469 3.584585 2.566259 3.504989 2.616473 2.108130 5.405009 6.140728 6.499723 6.829040 7.490032 7.777360 8.075939 7.284110 7.988683 4.006969 0.000000 3.769489 3.023734 6.369654 5.021248 2.625956 5.014076 4.533503 2.806796 2.139229 2.215420 4.763240 4.207505 1.097321 2.192197 5.441012 6.020243 5.105413 2.679561 4.125502 5.051409 4.817858 6.375324 6.191808 6.859662 5.421134 4.869955 2.454221 4.538313 0.000000 2.987031 5.350664 3.680159 3.268070 6.521269 6.678686 8.804301 3.012560 5.406780 2.921403 2.197599 2.817166 4.421186 4.349090 1.095803 3.482232 2.995318 6.322844 7.430006 7.529097 8.559379 8.767189 9.666221 9.758936 7.030417 9.492025 2.627916 3.878284 4.936499 0.000000 2.921584 6.385137 4.235606 4.659075 7.059245 6.338584 9.287645 4.105788 5.911860 3.819532 2.187943 3.534614 5.308253 5.389799 1.096743 2.782202 4.006814 6.731619 7.575138 7.356847 8.793703 8.445760 9.722818 9.567391 6.708489 10.097302 3.783881 4.354396 6.005667 1.771289 0.000000 3.751104 5.968425 2.732311 3.421489 7.869880 7.544227 9.777191 3.842977 6.404083 4.179314 2.184898 2.931333 5.587350 5.182854 1.095648 2.750627 2.767669 7.461402 8.390635 8.378982 9.470304 9.482267 10.458905 10.464376 8.084431 10.637554 4.208348 3.768921 6.288193 1.764959 1.757857 0.000000 2.971849 6.218959 4.174224 5.454684 7.326084 5.812578 8.744631 4.507710 5.685255 4.506051 2.184333 3.499922 5.597723 5.486980 2.750627 1.096488 4.362299 6.603907 7.023376 6.637608 8.096324 7.436305 8.762866 8.465418 6.623106 9.829360 5.057596 3.664701 6.585767 3.779656 2.569973 3.063597 0.000000 2.966351 4.976055 3.680276 4.987324 6.869601 5.654865 7.680115 3.834456 4.857887 4.192785 2.188318 2.762680 4.898683 4.500845 3.480558 1.096338 3.813412 5.955010 6.299933 6.139554 7.162022 6.894767 7.818906 7.697942 6.738337 8.875945 5.032275 2.407986 5.973246 4.349424 3.785152 3.777830 1.770811 0.000000 3.761695 5.711036 2.646923 4.413731 8.043676 7.067157 9.181049 4.212012 6.124986 4.763759 2.179521 2.846930 5.794095 5.210653 2.784824 1.095252 3.236450 7.278087 7.829654 7.701400 8.752643 8.544485 9.502722 9.407603 7.977825 10.300183 5.340204 2.890637 6.773907 3.786022 3.167118 2.574127 1.762663 1.765319 0.000000 3.133715 3.137310 6.184335 5.882674 3.195430 3.497493 3.488662 3.339876 1.017619 3.040522 4.269043 3.962965 2.163511 2.689812 5.570820 4.823089 5.338799 2.063905 2.533664 3.211042 3.206663 4.268890 4.265458 4.707975 4.615908 4.607665 4.030766 3.656202 3.011583 5.658450 5.991024 6.395305 5.330335 4.277775 5.710086 0.000000 5.643379 5.379575 0.980825 2.412113 9.175061 9.375004 10.253582 4.310844 7.282239 5.494864 3.889056 3.223988 6.375816 5.226446 3.915506 4.142174 1.947553 8.598534 9.521012 9.835861 10.268123 10.877157 11.269370 11.551586 10.198366 11.194485 5.774700 3.502866 7.045289 4.203310 4.864121 3.198300 5.017997 4.625867 3.444498 7.079170 0.000000 6.158584 8.187686 10.322472 10.501991 5.268948 2.619003 5.239096 7.946306 5.304563 7.076237 7.729302 8.262734 6.655874 7.660011 8.775808 7.677384 9.758187 4.627813 3.382591 2.159087 3.876324 1.086607 3.397731 2.150013 3.289591 6.022522 7.760814 8.004102 7.191380 9.088377 8.562875 9.712564 7.456514 7.095637 8.712225 5.056027 11.298164 0.000000 7.809051 7.352671 11.073218 10.805113 5.286869 5.239171 2.619838 8.322087 5.305112 7.857017 9.187219 8.974324 6.673067 7.375467 10.482804 9.413646 10.313751 4.628635 3.382641 3.876390 2.159131 3.397726 1.086684 2.149988 6.022232 3.290745 8.640514 8.476947 6.900977 10.584450 10.701763 11.354346 9.683060 8.631126 10.325456 5.051071 11.961507 4.289913 0.000000 7.767070 8.569708 11.472461 11.547957 6.030871 4.527963 4.528427 8.990906 6.052071 8.341025 9.232718 9.412555 7.516697 8.354976 10.465071 9.199490 10.868759 5.334334 3.848739 3.400197 3.400191 2.153913 2.154031 1.085982 5.259884 5.260779 9.123001 8.956108 7.939805 10.730796 10.446846 11.359978 9.198870 8.433666 10.167113 5.703744 12.427151 2.474154 2.474190 0.000000 4.228310 7.599962 8.959785 8.725000 3.988101 2.050120 6.408490 6.365444 4.645175 5.025226 5.999230 6.874810 5.259047 6.590813 6.412716 6.498793 8.204442 4.034314 4.106568 3.278891 5.414117 4.145973 5.979065 5.448634 1.093458 6.838068 5.185907 7.187862 5.590104 6.431156 5.980686 7.477447 6.124679 6.511087 7.568697 5.014040 9.844194 4.091780 7.049956 6.237649 0.000000 5.561362 8.372709 10.268726 10.069901 4.293948 2.074315 5.988121 7.553893 5.210097 6.294353 7.367276 8.105763 6.165107 7.518169 7.986386 7.724123 9.517967 4.284236 3.786064 2.735056 4.833925 3.097246 5.047623 4.311806 1.094593 6.340268 6.593849 8.236396 6.446579 8.051867 7.611106 9.040735 7.382002 7.525891 8.815612 5.469697 11.191825 2.911930 6.057100 4.944243 1.776753 0.000000 4.826669 7.189181 9.479147 8.931563 2.686292 2.090625 5.100617 6.409698 4.062332 5.079282 6.687589 7.214577 4.817426 6.291742 7.260727 7.370537 8.552915 3.018620 3.069540 2.648965 4.232715 3.632838 4.908731 4.662226 1.093835 5.286720 5.260465 7.452956 4.897790 7.117823 7.055782 8.349571 7.225153 7.249417 8.448786 4.608011 10.355423 3.952587 5.914076 5.545936 1.776292 1.790961 0.000000 7.710664 5.891377 10.459726 9.384780 4.051880 6.421084 2.050269 7.194408 4.664005 6.814235 8.971697 8.338615 5.319585 6.000562 10.020635 9.781791 9.361426 4.053673 4.115989 5.422085 3.280263 5.981077 4.139474 5.444391 6.852462 1.093398 7.285838 8.116098 4.915277 9.721449 10.487845 10.876475 10.304240 9.267500 10.612068 5.018549 11.177395 7.051973 4.078633 6.230108 7.698824 7.337398 6.165083 0.000000 6.884346 6.144194 10.312618 9.280663 2.713953 5.108720 2.089237 6.872691 4.049656 6.151875 8.392001 8.041102 4.822522 5.901281 9.328135 9.237442 9.192312 3.012478 3.075342 4.243636 2.658623 4.925790 3.650181 4.681978 5.296866 1.093803 6.527244 7.966903 4.413321 9.017341 9.637693 10.284082 9.600943 8.819296 10.169974 4.591695 11.090759 5.932006 3.970382 5.567852 6.155712 5.748188 4.519784 1.776168 0.000000 8.127823 7.089317 11.402393 10.548089 4.309363 5.967582 2.075470 8.145604 5.202127 7.572398 9.587001 9.188051 6.186256 7.066840 10.674471 10.245838 10.374358 4.270884 3.769677 4.814599 2.724115 5.029196 3.087790 4.297678 6.315497 1.094582 8.087679 8.929901 5.932836 10.474653 10.990851 11.599010 10.618800 9.670736 11.164250 5.456422 12.201276 6.037669 2.910524 4.932086 7.301948 6.549264 5.707504 1.776644 1.791361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3718436 0.1090126 0.0963630</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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="-1.651043"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.710338"
                                 y3="-1.650156"
                                 z3="-2.155116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.100495"
                                 y3="0.218699"
                                 z3="-1.018977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.454618"
                                 y3="-1.328583"
                                 z3="0.595061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="1.844656"
                                 y3="-2.008533"
                                 z3="1.229849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.97112"
                                 y3="1.726166"
                                 z3="-0.412219">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.25669999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.129720 4.285206 0.000000 7.868185 7.410458 11.512464 10.307878 3.032052 5.788109 1.477912 7.851236 4.964738 6.968799 9.490333 9.217749 5.729041 6.982054 10.173735 10.506209 10.293916 3.609660 3.421762 4.691063 2.453856 5.145986 3.234633 4.538205 7.093430 0.000000 2.511253 4.260232 5.177709 3.827149 4.114936 5.154043 6.844973 2.210496 3.366681 1.097924 3.155711 3.147936 2.312867 3.026740 3.277591 4.637345 3.875470 4.135649 5.463292 5.890532 6.638583 7.263381 7.884921 8.147506 6.056951 7.108522 0.000000 3.316427 2.866631 2.473575 3.256825 6.639490 5.949068 8.652768 2.095123 4.668898 3.269429 2.219576 1.106399 3.866248 2.674322 3.488907 2.579980 2.140666 6.043058 7.018332 7.028278 8.292927 8.283149 9.379677 9.374794 6.416952 9.497730 4.066122 0.000000 3.888979 3.175855 6.402031 5.121332 2.307919 4.659755 4.783686 2.784803 2.063471 2.234396 4.846878 4.234100 1.104204 2.252185 5.507246 6.107487 5.128453 2.508237 4.002649 4.901159 4.904513 6.281993 6.284117 6.862949 5.966704 5.200530 2.519748 4.705867 0.000000 3.043833 5.572690 3.843210 2.942887 6.669886 6.755089 9.345563 3.157035 5.533910 2.970049 2.209244 2.835012 4.530014 4.539919 1.103521 3.522669 2.905706 6.524451 7.702679 7.809365 8.996223 9.106690 10.146534 10.188697 7.216276 9.662940 2.588215 3.882700 4.967764 0.000000 2.972961 6.443197 4.410525 4.365950 7.503854 6.618822 10.017399 4.218561 6.103598 3.898045 2.179078 3.565402 5.436517 5.483008 1.102526 2.805147 3.932051 7.127962 8.053346 7.840407 9.430090 8.995530 10.414568 10.214578 6.711551 10.422563 3.777165 4.342753 6.097529 1.787086 0.000000 3.846896 6.109940 2.881331 3.069201 8.144151 7.629041 10.694309 3.951159 6.666406 4.239153 2.194096 2.933485 5.724110 5.327286 1.107250 2.797069 2.641182 7.825752 8.903946 8.834051 10.260688 10.076791 11.351516 11.263903 7.852109 11.162674 4.182952 3.690191 6.329904 1.790542 1.787708 0.000000 3.063712 6.052215 4.316965 5.352583 8.049081 6.002612 10.129619 4.557423 6.086232 4.597803 2.190408 3.556698 5.763819 5.450684 2.766834 1.104342 4.367336 7.299684 7.923067 7.388090 9.351143 8.389266 10.163311 9.732929 5.729220 10.857499 5.069115 3.661121 6.727158 3.800716 2.566506 3.074540 0.000000 2.982930 4.666771 3.856290 5.092336 7.451929 5.393363 9.299164 3.798373 5.263875 4.202814 2.196518 2.828205 4.991062 4.348166 3.517314 1.103969 3.930085 6.593813 7.195793 6.725904 8.584476 7.763457 9.420155 9.057640 5.289661 10.201531 4.990929 2.434595 6.033388 4.377681 3.791800 3.834909 1.791857 0.000000 3.840577 5.524651 2.744424 4.340310 8.511756 6.968479 10.638024 4.192937 6.501600 4.789448 2.175246 2.826746 5.896992 5.140050 2.839002 1.105630 3.219972 7.836698 8.636198 8.292825 10.031902 9.399279 10.965788 10.681070 6.917751 11.420681 5.307738 2.721631 6.805129 3.837323 3.228542 2.634258 1.788952 1.791633 0.000000 2.993782 3.433410 6.794888 6.479786 3.216132 1.929211 4.652998 3.581869 1.026091 2.961488 4.510328 4.454164 2.144298 2.878769 5.673986 5.142043 5.901113 2.082606 2.601781 2.627116 3.959839 3.979474 4.959632 4.965636 3.143460 5.608501 3.847250 4.472721 3.001202 5.669445 5.959311 6.598341 5.556276 4.660663 6.085158 0.000000 5.834041 5.655628 0.995751 2.412234 9.273035 9.180490 11.596881 4.420534 7.702236 5.578069 4.002981 3.273656 6.560571 5.450095 4.010197 4.278205 1.973745 8.978841 10.154454 10.277763 11.402567 11.577808 12.587841 12.665234 9.588198 12.233190 5.794036 3.428095 7.062847 4.297041 4.966317 3.266739 5.122806 4.811858 3.537534 7.704844 0.000000 6.438407 7.682207 10.866184 10.823064 5.811131 2.732826 5.316385 7.999621 5.096391 7.141005 8.194870 8.637165 6.488965 7.355044 9.234532 8.328332 10.150182 4.772312 3.477133 2.184885 3.921583 1.092853 3.431972 2.172179 2.536739 6.221287 7.782076 8.537309 7.055635 9.391639 9.073900 10.226702 8.259139 7.709786 9.380597 4.496196 11.832377 0.000000 8.623833 8.380914 12.655711 11.972449 4.997565 5.316260 2.608014 9.169222 5.845611 8.335795 10.387390 10.311057 7.101318 8.169967 11.337705 11.015441 11.644119 4.699964 3.456158 3.909800 2.163168 3.444514 1.094092 2.186613 6.202829 3.195939 8.774951 10.332666 7.036113 11.109571 11.445245 12.356523 11.241334 10.469721 12.008264 5.962672 13.515212 4.345778 0.000000 8.376008 8.915917 12.726634 12.413434 6.181015 4.634160 4.582230 9.532169 6.269939 8.653323 10.188206 10.414345 7.687979 8.678037 11.198298 10.513840 11.880214 5.461214 3.955937 3.429872 3.437812 2.171017 2.172984 1.095245 4.927921 5.323208 9.201983 10.344736 7.958156 11.186184 11.123582 12.222580 10.548049 9.896805 11.555128 5.986508 13.662837 2.493406 2.526686 0.000000 3.476329 5.977814 7.760316 8.075708 5.847387 2.043649 6.907000 5.591313 4.081489 4.885936 4.962467 5.753491 4.956944 5.461089 6.016622 4.841095 7.238845 4.717960 4.452774 3.341933 5.734561 3.942577 6.105245 5.349100 1.099765 7.794132 5.616029 5.677501 5.901027 6.437651 5.788707 6.918784 4.654820 4.313438 5.902913 3.175283 8.729834 3.632089 7.191467 6.023740 0.000000 5.043577 6.535892 9.091963 9.435195 6.161914 2.131415 6.448860 6.749334 4.596659 6.132886 6.524824 7.059404 5.775403 6.268357 7.700530 6.361430 8.585093 4.937541 4.168819 2.822451 5.165846 2.870395 5.190545 4.215710 1.106483 7.504583 6.939067 6.817144 6.632534 8.077100 7.556477 8.585434 6.284701 5.643630 7.365894 3.671182 10.081171 2.323691 6.210923 4.716478 1.807306 0.000000 4.772207 7.220832 9.413824 9.478635 5.849412 2.128205 6.447483 6.896357 4.685261 5.942063 6.496804 7.286543 5.812516 6.653204 7.381571 6.542355 8.763992 4.802130 4.097008 2.782724 5.122489 2.860354 5.166985 4.202886 1.105863 7.197854 6.510580 7.312924 6.559826 7.650333 7.050183 8.367083 6.271513 6.095314 7.626552 3.955176 10.367107 2.358547 6.206393 4.722503 1.805665 1.812842 0.000000 8.595685 7.679092 11.901975 10.605479 3.622518 6.704784 2.061348 8.273826 5.602295 7.517394 10.104961 9.684034 6.208438 7.345096 10.782329 11.169675 10.668000 4.331114 4.311387 5.637719 3.329957 6.112619 4.076899 5.445875 8.051645 1.100440 7.634113 9.952436 5.553932 10.219120 11.113652 11.727186 11.597091 10.864711 12.031960 6.319251 12.575532 7.198404 3.858002 6.184178 8.722876 8.423474 8.223681 0.000000 7.192821 7.088639 10.878650 9.563303 2.346552 5.542865 2.113945 7.215364 4.518035 6.232420 8.803188 8.590742 5.133184 6.500812 9.365619 9.904895 9.613979 3.180713 3.342318 4.630878 2.801077 5.292647 3.794835 4.935488 6.873496 1.102853 6.249009 8.979816 4.536817 8.795002 9.595390 10.360858 10.230598 9.701989 10.814423 5.255118 11.572075 6.337376 3.993308 5.808333 7.466934 7.431961 6.951418 1.809032 0.000000 8.500272 8.361784 12.403255 11.241528 3.893523 6.119771 2.139907 8.741535 5.725593 7.770603 10.220169 10.069529 6.606840 7.910848 10.884293 11.182870 11.196550 4.339136 3.847103 4.907867 2.713112 5.084376 3.015930 4.270851 7.298428 1.108571 7.892750 10.349854 6.152789 10.400757 11.043156 11.908136 11.451117 10.868856 12.141970 6.261362 13.148533 6.108879 2.758652 4.887788 8.091724 7.681036 7.256535 1.808849 1.824261 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4042430 0.0948764 0.0837925</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= 297 297 298 298 298 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20100 NPrTT= 102080 LenC2= 16325 LenP2D= 49394.</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= 308 RedAO= T EigKep= 4.73D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46.</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">-1616.52324660004</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.31468339098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208563209063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.85221224469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537528853706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.84687905562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005333189064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.98079219434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133913138718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04752223263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066730038290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04803935582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000517123193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04841510027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375744450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04846367458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048574310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04846903413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005359548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847260990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003575770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847294974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847236496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000584779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847358076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001215805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847363516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847363601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847363637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847363631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.04847363644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</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">-1617.04847364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.612497689710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.068701750541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.203269489281e+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=1147296697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307546 IEndB=      307546 NGot=  2818572288 MDV=  1686027252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1686027252 LenY=  1685931947</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=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.85837006e-01 1.74180601e+00 -3.02174629e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029642852 0.025780426 0.001787467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906835 -0.041265235 -0.037444498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010902841 0.017939644 -0.024247289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017019799 -0.024718600 0.022545159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001009675 -0.012518849 0.060967920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036322342 0.011461092 -0.007111706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025866474 -0.023755954 -0.014968752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026864393 0.010488044 0.000301835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010363960 -0.010496618 0.012902721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007538168 0.003815406 0.010881398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014280460 0.014358749 -0.005200088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002558585 -0.013000064 0.005679451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034880616 -0.014145919 0.003799641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022198747 0.014502087 0.014303752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007241805 -0.002987011 0.002839613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001881413 0.002676305 -0.004976826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005847970 0.008201478 -0.002541290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005749132 0.006647316 -0.037426381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027370644 -0.010311039 0.006852798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023731597 0.007100039 -0.013924379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022454795 0.010925179 -0.013144631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008607185 0.013650236 -0.005538087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013896193 -0.004341421 -0.009344107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213608 0.002245653 -0.005292070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004500551 0.007421402 0.018022245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009055429 -0.010225794 0.014197219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606026 0.006246197 0.004335994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214283 0.003893769 -0.008589852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009659072 0.003622042 0.003932270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389439 -0.003173418 0.005281250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195288 0.002808316 -0.000421485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006938771 -0.001239337 -0.003789013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001772638 0.004597982 0.002598548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004662917 -0.001764605 -0.003010246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006149423 -0.002446346 -0.000226520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001737521 0.000289344 -0.002616904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010672215 -0.005213638 0.000593688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698704 0.006236382 0.000911361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625629 -0.006053510 -0.001642516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004445246 0.002027573 -0.003905624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005173844 0.002641709 -0.000659380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008934563 0.004772266 0.001565440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001961951 -0.006831687 0.005352230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003168699 -0.004360555 -0.002270472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001048307 0.004239063 0.007944568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010204588 0.000261900 0.000695545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060967920</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013504281</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09876451682</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09890296368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138446861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09890112851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001835170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09898884357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087715059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09898416087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004682697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899008396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005923082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899003023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899010628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899010970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899011019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899011037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899011035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1617.09899011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.610407337241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.912496754622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.126581162896e+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=1147296697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      307546 IEndB=      307546 NGot=  2818572288 MDV=  1686027252</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1686027252 LenY=  1685931947</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=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="308">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-88.093139 -18.828988 -18.814430 -18.785624 -18.767221 -18.765417 -18.732443 -14.047335 -14.023582 -10.055331 -10.014754 -10.005732 -9.986035 -9.981623 -9.980022 -9.979940 -9.970723 -9.966752 -9.962150 -9.928908 -9.927443 -9.923080 -9.918096 -9.909135 -9.908760 -9.906991 -7.693876 -5.716699 -5.713439 -5.702788 -1.034829 -0.988641 -0.976852 -0.956303 -0.951979 -0.940990 -0.913054 -0.845333 -0.787100 -0.780216 -0.732024 -0.709777 -0.691092 -0.674528 -0.655666 -0.648777 -0.643967 -0.621404 -0.597528 -0.578281 -0.567607 -0.544039 -0.533437 -0.527844 -0.506279 -0.492345 -0.477279 -0.469321 -0.455659 -0.453150 -0.438942 -0.433885 -0.431796 -0.429050 -0.427514 -0.417636 -0.416730 -0.404473 -0.397368 -0.392940 -0.390328 -0.387765 -0.379100 -0.377095 -0.366703 -0.363000 -0.359424 -0.352124 -0.351123 -0.347431 -0.341892 -0.337685 -0.334236 -0.327688 -0.324735 -0.319558 -0.302074 -0.299403 -0.295805 -0.292990 -0.277944 -0.251465 -0.242132 -0.229261 -0.228581 -0.217331 -0.212650 -0.210794 -0.206532 -0.199776 -0.075782 -0.072208 -0.051486 -0.038377 -0.033392 -0.003148 0.000110 0.020656 0.023309 0.059136 0.061207 0.068176 0.078477 0.085007 0.087986 0.092698 0.102691 0.104480 0.109944 0.117072 0.120673 0.123490 0.128100 0.130585 0.135399 0.141528 0.142774 0.147297 0.152591 0.155865 0.159397 0.161330 0.168258 0.171024 0.174314 0.177903 0.181355 0.187933 0.192535 0.199113 0.206435 0.209852 0.212866 0.222140 0.233683 0.234478 0.236988 0.239079 0.243918 0.253981 0.265359 0.270920 0.274848 0.278499 0.281940 0.287219 0.287820 0.294054 0.295694 0.300355 0.308334 0.313935 0.318838 0.328111 0.331640 0.336064 0.339331 0.345772 0.351050 0.357683 0.358842 0.367870 0.371508 0.376158 0.386109 0.390298 0.395414 0.400480 0.400759 0.405816 0.411070 0.421752 0.430398 0.432499 0.436667 0.450403 0.464786 0.467344 0.472753 0.479178 0.485108 0.490043 0.503238 0.511851 0.522269 0.534182 0.543907 0.551777 0.555203 0.568915 0.580122 0.587871 0.599232 0.611569 0.613125 0.617845 0.629375 0.642630 0.650508 0.665018 0.681138 0.684058 0.693166 0.719029 0.730022 0.738227 0.755687 0.765784 0.772770 0.788444 0.794092 0.804698 0.806489 0.824255 0.838861 0.847301 0.850816 0.863598 0.866061 0.889212 0.895762 0.905386 0.911745 0.919100 0.924814 0.949864 0.954416 0.956802 0.973126 0.990870 0.997714 1.006248 1.010014 1.034990 1.046867 1.051067 1.058906 1.077959 1.082996 1.091530 1.103650 1.108488 1.112528 1.125696 1.130723 1.147700 1.151477 1.160927 1.170606 1.188221 1.197657 1.209430 1.216652 1.230546 1.238764 1.255048 1.291919 1.334563 1.339386 1.432818 1.497794 1.569192 1.640542 1.663333 1.682846 1.718454 1.756316 1.789051 5.151274 5.190891 5.260405 7.438539 22.274438 22.374796 22.447586 22.485124 22.497628 22.522496 22.533749 22.541049 22.580188 22.590762 22.595293 22.630496 22.635559 22.644553 22.648537 22.695051 22.774129 31.502082 31.515304 41.451310 41.523387 41.526115 41.532594 41.561054 41.584362 191.680363</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">121.096140 29.115971 29.116500 29.116628 29.117185 29.116949 29.117344 22.044299 22.044249 15.956388 15.955773 15.956991 15.956014 15.956976 15.957849 15.961479 15.956202 15.958340 15.956682 15.952743 15.958563 15.955675 15.954241 15.956001 15.954034 15.955785 18.393101 17.454631 17.458781 17.473279 2.510155 2.525730 2.450001 2.856958 2.436989 2.527275 2.027529 2.130030 1.599131 1.507055 1.721554 1.655263 1.755583 1.794326 1.740388 1.674263 1.361743 1.647644 1.732200 1.895605 1.695665 1.609406 1.668637 1.538838 1.602724 1.517264 1.429524 1.568681 1.361519 1.441656 1.367096 1.603648 1.473060 1.483562 2.107847 1.615333 1.535295 1.280184 1.398837 1.296872 1.408190 1.485578 1.420004 1.634699 1.864705 1.295016 1.509000 1.397428 1.662016 1.849668 1.426709 1.714221 1.665866 1.430139 1.452284 1.634160 1.767298 1.851307 2.006923 2.232850 1.725353 2.422043 2.208590 2.027109 1.742486 1.995367 1.966287 2.121076 1.905684 2.311746 2.289417 1.760901 2.228213 1.674379 2.000953 2.044858 1.988579 1.681894 2.014967 1.755091 1.835288 1.659720 1.303750 1.594242 1.371410 1.618512 1.762399 1.387946 1.448932 1.542227 1.517745 1.313632 1.473631 1.417931 1.630307 1.613464 1.521641 1.912545 1.260738 1.538372 1.289856 1.275208 1.735433 1.606531 1.478564 1.438935 1.319195 1.457732 1.447616 1.843524 1.657575 1.354457 1.475445 1.339471 1.558960 1.786376 1.760806 2.218347 1.609262 2.003608 1.434993 1.564188 1.830034 1.699748 1.852385 1.843972 1.939385 1.724738 1.517907 1.595262 1.662484 1.681876 1.625951 2.212533 1.561529 1.764926 1.802511 1.974482 1.943655 2.078835 1.960252 2.055053 2.276014 1.853854 2.029591 1.607143 2.028860 2.274490 1.998269 2.473500 1.904461 1.846115 1.990558 2.100019 1.943030 2.143819 1.994261 2.721801 1.919621 1.966474 2.248337 2.529349 2.056274 1.992048 2.138275 2.443705 2.630948 2.056249 3.099703 2.102248 2.332105 2.395041 3.312435 2.364125 2.166500 2.222076 2.081707 2.187010 2.499259 2.391830 2.616323 2.447658 2.597179 2.509619 2.468983 2.457277 2.464839 2.564005 2.920926 2.657551 2.703144 2.628796 2.638982 2.583594 2.736177 2.740299 2.741496 2.723162 2.825036 2.893935 2.870271 2.982211 2.711362 2.876165 2.859772 2.895831 2.974404 2.933572 2.985520 2.903974 2.899666 2.935192 2.987838 2.591709 2.725095 2.789000 2.785042 2.833374 2.738486 2.741394 2.757922 2.898909 2.789598 2.844278 2.762079 2.723705 2.760678 2.813078 2.850575 2.773431 2.844672 2.769980 2.828396 2.998286 3.085065 3.048761 3.162361 3.035856 3.098789 2.888411 3.933096 3.932180 4.865738 5.018265 5.231313 5.165479 5.323892 5.448427 13.861807 13.873171 13.856628 29.732446 57.409646 57.409955 57.405337 57.402489 57.391683 57.401999 57.408880 57.393851 57.404818 57.399393 57.399213 57.379912 57.388649 57.391648 57.393578 57.398125 57.383519 80.075420 80.073656 105.852770 105.844764 105.841504 105.842713 105.843628 105.842039 495.232660</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.610407337241D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30265.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T14:48:22.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.294759 -0.148028 -0.402542 -0.183700 -0.248255 -0.275358 -0.271616 -0.066045 -0.345613 -0.510486 -0.198433 -0.113284 -0.149792 0.042080 -0.666971 -0.698481 0.156796 0.127654 -0.050302 0.248871 0.240430 -0.390137 -0.390568 -0.169838 -0.538582 -0.535632 0.324055 0.298755 0.314652 0.248858 0.243789 0.226938 0.233286 0.234610 0.251970 0.335767 0.389093 0.254585 0.255534 0.234652 0.235083 0.213428 0.250115 0.237063 0.248276 0.212569</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.76542 -18.73244 -14.04734 -14.02358 -10.05533 -10.01475 -10.00573 -9.98604 -9.98162 -9.98002 -9.97994 -9.97072 -9.96675 -9.96215 -9.92891 -9.92744 -9.92308 -9.91810 -9.90913 -9.90876 -9.90699 -7.69388 -5.71670 -5.71344 -5.70279 -1.03483 -0.98864 -0.97685 -0.95630 -0.95198 -0.94099 -0.91305 -0.84533 -0.78710 -0.78022 -0.73202 -0.70978 -0.69109 -0.67453 -0.65567 -0.64878 -0.64397 -0.62140 -0.59753 -0.57828 -0.56761 -0.54404 -0.53344 -0.52784 -0.50628 -0.49235 -0.47728 -0.46932 -0.45566 -0.45315 -0.43894 -0.43388 -0.43180 -0.42905 -0.42751 -0.41764 -0.41673 -0.40447 -0.39737 -0.39294 -0.39033 -0.38777 -0.37910 -0.37709 -0.36670 -0.36300 -0.35942 -0.35212 -0.35112 -0.34743 -0.34189 -0.33768 -0.33424 -0.32769 -0.32474 -0.31956 -0.30207 -0.29940 -0.29581 -0.29299 -0.27794 -0.25146 -0.24213 -0.22926 -0.22858 -0.21733 -0.21265 -0.21079 -0.20653 -0.19978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.07578 -0.07221 -0.05149 -0.03838 -0.03339 -0.00315 0.00011 0.02066 0.02331 0.05914 0.06121 0.06818 0.07848 0.08501 0.08799 0.09270 0.10269 0.10448 0.10994 0.11707 0.12067 0.12349 0.12810 0.13058 0.13540 0.14153 0.14277 0.14730 0.15259 0.15587 0.15940 0.16133 0.16826 0.17102 0.17431 0.17790 0.18135 0.18793 0.19253 0.19911 0.20644 0.20985 0.21287 0.22214 0.23368 0.23448 0.23699 0.23908 0.24392 0.25398 0.26536 0.27092 0.27485 0.27850 0.28194 0.28722 0.28782 0.29405 0.29569 0.30036 0.30833 0.31394 0.31884 0.32811 0.33164 0.33606 0.33933 0.34577 0.35105 0.35768 0.35884 0.36787 0.37151 0.37616 0.38611 0.39030 0.39541 0.40048 0.40076 0.40582 0.41107 0.42175 0.43040 0.43250 0.43667 0.45040 0.46479 0.46734 0.47275 0.47918 0.48511 0.49004 0.50324 0.51185 0.52227 0.53418 0.54391 0.55178 0.55520 0.56892 0.58012 0.58787 0.59923 0.61157 0.61313 0.61784 0.62937 0.64263 0.65051 0.66502 0.68114 0.68406 0.69317 0.71903 0.73002 0.73823 0.75569 0.76578 0.77277 0.78844 0.79409 0.80470 0.80649 0.82425 0.83886 0.84730 0.85082 0.86360 0.86606 0.88921 0.89576 0.90539 0.91175 0.91910 0.92481 0.94986 0.95442 0.95680 0.97313 0.99087 0.99771 1.00625 1.01001 1.03499 1.04687 1.05107 1.05891 1.07796 1.08300 1.09153 1.10365 1.10849 1.11253 1.12570 1.13072 1.14770 1.15148 1.16093 1.17061 1.18822 1.19766 1.20943 1.21665 1.23055 1.23876 1.25505 1.29192 1.33456 1.33939 1.43282 1.49779 1.56919 1.64054 1.66333 1.68285 1.71845 1.75632 1.78905 5.15127 5.19089 5.26041 7.43854 22.27444 22.37480 22.44759 22.48512 22.49763 22.52250 22.53375 22.54105 22.58019 22.59076 22.59529 22.63050 22.63556 22.64455 22.64854 22.69505 22.77413 31.50208 31.51530 41.45131 41.52339 41.52611 41.53259 41.56105 41.58436 191.68036</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="308">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="308">0.74108 1.22729 0.97852 1.00774 1.07149 0.89457 1.79201 1.79181 1.81044 0.21269 0.21248 0.20933 0.60735 0.60708 0.84996 0.45340 0.44016 0.90616 1.13254 0.85913 0.98198 0.84143 1.27917 1.03615 1.05755 0.41823 0.34865 0.21134 1.13237 0.85936 0.95401 0.89066 1.00762 1.21890 1.21642 0.22060 0.46457 0.45200 1.13256 0.85910 0.98103 0.84920 1.28662 1.03698 1.04693 0.42004 0.27721 0.30681 1.13250 0.85920 0.96994 0.87018 1.30938 1.04178 1.02914 0.46222 0.28731 0.31864 1.13228 0.85943 0.93712 0.90722 1.11989 1.01317 1.30793 0.35437 0.21641 0.48484 1.13230 0.85945 0.93926 0.90991 1.36336 0.99536 1.07715 0.46752 0.22428 0.31838 1.15940 0.83072 0.83833 0.73340 0.98559 1.07653 0.96738 0.11980 0.29785 0.10272 1.15914 0.83112 0.82579 0.72145 0.94324 1.06327 1.11701 0.08133 0.27548 0.35729 1.17450 0.81399 0.72788 0.74397 0.82407 0.79686 0.91721 0.08975 0.11055 0.25377 1.17460 0.81392 0.71723 0.68646 0.75985 0.85137 0.87063 0.13508 0.06379 0.07092 1.17433 0.81400 0.73314 0.60181 0.81858 0.83211 0.95832 0.00223 0.00457 0.14512 1.17432 0.81404 0.73171 0.61793 0.82620 0.91810 0.86373 0.02550 0.11468 0.07878 1.17465 0.81389 0.79496 0.28444 0.84390 0.74295 0.86222 0.15911 0.16064 0.06295 1.17424 0.81425 0.72426 0.69361 0.90019 0.93915 0.87127 0.15736 0.23680 0.14556 1.17423 0.81427 0.72381 0.70587 0.93379 0.87814 0.90108 0.22262 0.15541 0.18628 1.17469 0.81381 0.81148 0.24326 0.87329 0.78436 0.76152 0.12091 0.13974 0.12421 1.17452 0.81397 0.78768 0.26560 0.88374 0.81581 0.78940 0.06444 0.10421 0.10480 1.17427 0.81383 0.74210 0.51664 0.89933 0.88948 0.83878 0.02462 -0.08971 0.22422 1.17447 0.81380 0.77213 0.35393 0.81058 0.89151 0.82017 -0.02205 -0.08938 0.18261 1.17448 0.81382 0.77136 0.36234 0.94220 0.77390 0.79987 -0.03007 -0.04009 0.17606 1.17429 0.81413 0.74495 0.53176 0.89696 0.93310 0.81689 0.03466 0.15477 0.27629 1.17434 0.81408 0.75003 0.54051 0.92134 0.91781 0.79200 0.14130 0.08799 0.24196 1.17442 0.81411 0.75613 0.53052 0.93141 0.91623 0.75403 0.10231 -0.00674 0.22742 1.17436 0.81430 0.74876 0.69115 0.98682 0.68183 0.96315 0.23013 0.05836 0.18015 1.17439 0.81429 0.74939 0.69268 0.95697 0.91934 0.74502 0.17883 0.18364 0.10385 0.51376 0.17362 0.50559 0.20438 0.50185 0.19066 0.50991 0.23600 0.50864 0.25246 0.50923 0.26838 0.50893 0.26443 0.50882 0.25393 0.50575 0.24828 0.47609 0.15773 0.47149 0.14220 0.51532 0.24094 0.51158 0.23710 0.51523 0.25507 0.51144 0.23662 0.51145 0.26163 0.51121 0.25854 0.51421 0.25688 0.50666 0.22478 0.51379 0.28535</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.186429 -0.166173 -0.416516 -0.196486 -0.280290 -0.332652 -0.286971 -0.111726 -0.375121 -0.452568 -0.143853 -0.084226 -0.164991 0.100289 -0.656686 -0.695513 0.152736 0.195840 -0.033563 0.292229 0.256121 -0.377794 -0.381374 -0.199832 -0.529004 -0.518399 0.312623 0.290036 0.307493 0.254085 0.238897 0.222397 0.226648 0.237256 0.245965 0.366179 0.386308 0.243740 0.251316 0.229701 0.251938 0.226925 0.230252 0.228913 0.268561 0.200862</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">-1.51224491e-01 2.96830533e+00 3.60645388e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3844 7.5447 0.9167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6099</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.6670 -153.8947 -168.1957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2474 1.6608 -9.2722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.2521 -5.9755 -20.2766 -3.2474 1.6608 -9.2722</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.4173 28.6334 26.6850 53.1777 57.6959 -17.6296 13.9611 5.6402 5.9565 -34.4249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10340.7383 -2560.8656 -920.4121 345.5716 319.7107 554.6784 34.4820 4.0577 69.7356 -2496.1622 -2348.7336 -622.2704 -15.8300 38.4120 160.3877</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1617.0989901</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.425E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.224E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.5178143,-4.442667,-15.0751473,-2.4143819,1.2347371,-6.8936381</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20N2O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1512245 2.9683053 0.3606454</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.65104261"
                        y3="1.55073088"
                        z3="0.73287194">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001849 -0.000002632 0.000002516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000888 0.000002221 -0.000007137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006323 -0.000001609 0.000000092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000138 -0.000003063 -0.000004638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003293 -0.000005178 0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004196 -0.000000925 0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007644 0.000006187 -0.000006966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000015057 -0.000013020 -0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000742 -0.000002497 -0.000006897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000958 0.000020669 0.000001581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006362 -0.000019820 0.000002066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007213 0.000017129 -0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000217 0.000003660 -0.000007535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002971 -0.000000199 -0.000009226</array>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:version">
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               </parameter>
               <parameter dictRef="g:keyword">
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                        z3="0.6965"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.15316"
                        y3="0.72298"
                        z3="2.25575"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.07621"
                        y3="2.50598"
                        z3="2.16275"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.43827"
                        y3="1.63237"
                        z3="1.40281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.6952"
                        y3="3.6803"
                        z3="-0.08731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.21166"
                        y3="2.72305"
                        z3="-1.52279"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.90929"
                        y3="2.69019"
                        z3="-0.95102"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.68485"
                        y3="0.31186"
                        z3="-0.67124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.00386"
                        y3="-0.15828"
                        z3="-0.8364"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.47093"
                        y3="2.72838"
                        z3="-0.87577"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.47205"
                        y3="-1.10298"
                        z3="-0.4263"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.5715"
                        y3="1.38517"
                        z3="-0.85454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.92916"
                        y3="3.47637"
                        z3="-0.57838"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.38805"
                        y3="3.41534"
                        z3="-1.64339"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.57223"
                        y3="3.69197"
                        z3="0.13873"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.74695"
                        y3="-4.17471"
                        z3="1.14617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.87299"
                        y3="-2.86678"
                        z3="2.03954"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.65133"
                        y3="-2.69814"
                        z3="1.66942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 N 2 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.25669999999974</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/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/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-27571.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=000006087-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000006087</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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">0.000286 0.000074 0.073022 0.025477</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">-4.318888e-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">2558.4092947971</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">716</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-1.651043"
                                 y3="1.550731"
                                 z3="0.732872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.710338"
                                 y3="-1.650156"
                                 z3="-2.155116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.100495"
                                 y3="0.218699"
                                 z3="-1.018977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.454618"
                                 y3="-1.328583"
                                 z3="0.595061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.844656"
                                 y3="-2.008533"
                                 z3="1.229849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.97112"
                                 y3="1.726166"
                                 z3="-0.412219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.320389"
                                 y3="-2.512535"
                                 z3="0.004076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.685474"
                                 y3="-0.763793"
                                 z3="-0.111166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.656813"
                                 y3="-0.573848"
                                 z3="-0.153938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.717009"
                                 y3="-0.342884"
                                 z3="0.932756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.551445"
                                 y3="1.527077"
                                 z3="0.287981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.762693"
                                 y3="0.147421"
                                 z3="-0.492625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.602965"
                                 y3="-1.176478"
                                 z3="0.17988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.677694"
                                 y3="-1.306901"
                                 z3="-0.96334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.350794"
                                 y3="1.593895"
                                 z3="1.607527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.853619"
                                 y3="2.728619"
                                 z3="-0.624676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.150991"
                                 y3="-0.435264"
                                 z3="-0.215268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.845189"
                                 y3="-1.047744"
                                 z3="0.397563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.117483"
                                 y3="-0.364506"
                                 z3="-0.043473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.194603"
                                 y3="1.028195"
                                 z3="-0.371687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.33449"
                                 y3="-1.112188"
                                 z3="-0.094579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.428449"
                                 y3="1.661271"
                                 z3="-0.643805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.571364"
                                 y3="-0.483839"
                                 z3="-0.376633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.615606"
                                 y3="0.898193"
                                 z3="-0.633905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.984598"
                                 y3="3.173871"
                                 z3="-0.641782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.675947"
                                 y3="-3.089966"
                                 z3="1.317232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.955217"
                                 y3="-0.613495"
                                 z3="1.969801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.694413"
                                 y3="0.337494"
                                 z3="-1.580434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.397476"
                                 y3="-2.130492"
                                 z3="0.696501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.153157"
                                 y3="0.722975"
                                 z3="2.255751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.076214"
                                 y3="2.50598"
                                 z3="2.162747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.438275"
                                 y3="1.632374"
                                 z3="1.402811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.695195"
                                 y3="3.680304"
                                 z3="-0.087306">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.21166"
                                 y3="2.723051"
                                 z3="-1.522789">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.909291"
                                 y3="2.690192"
                                 z3="-0.951018">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.684849"
                                 y3="0.311857"
                                 z3="-0.671241">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.003864"
                                 y3="-0.158276"
                                 z3="-0.836404">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.470927"
                                 y3="2.728377"
                                 z3="-0.875771">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.472052"
                                 y3="-1.102975"
                                 z3="-0.4263">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.571502"
                                 y3="1.38517"
                                 z3="-0.854537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.929155"
                                 y3="3.476365"
                                 z3="-0.578377">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.388049"
                                 y3="3.415339"
                                 z3="-1.643394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.572233"
                                 y3="3.691968"
                                 z3="0.138726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.746952"
                                 y3="-4.174708"
                                 z3="1.146171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.872986"
                                 y3="-2.866779"
                                 z3="2.039538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.651328"
                                 y3="-2.698139"
                                 z3="1.669415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.25669999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.909801 2.163168 3.444514 1.094091 2.186612 6.202829 3.195940 8.774950 10.332666 7.036113 11.109571 11.445245 12.356523 11.241334 10.469720 12.008264 5.962673 13.515212 4.345778 0.000000 8.376009 8.915917 12.726634 12.413434 6.181016 4.634160 4.582230 9.532169 6.269939 8.653323 10.188206 10.414345 7.687980 8.678037 11.198298 10.513840 11.880214 5.461214 3.955937 3.429872 3.437813 2.171017 2.172985 1.095245 4.927921 5.323209 9.201983 10.344736 7.958156 11.186184 11.123582 12.222580 10.548050 9.896805 11.555129 5.986508 13.662837 2.493406 2.526686 0.000000 3.476329 5.977813 7.760315 8.075707 5.847387 2.043648 6.907000 5.591312 4.081488 4.885936 4.962467 5.753491 4.956944 5.461089 6.016621 4.841094 7.238844 4.717959 4.452773 3.341932 5.734561 3.942576 6.105245 5.349101 1.099765 7.794132 5.616028 5.677500 5.901026 6.437650 5.788707 6.918784 4.654821 4.313438 5.902913 3.175283 8.729833 3.632090 7.191466 6.023740 0.000000 5.043577 6.535891 9.091963 9.435195 6.161914 2.131414 6.448859 6.749333 4.596659 6.132886 6.524824 7.059404 5.775403 6.268356 7.700529 6.361430 8.585092 4.937541 4.168819 2.822450 5.165846 2.870395 5.190546 4.215711 1.106484 7.504584 6.939066 6.817143 6.632533 8.077099 7.556477 8.585434 6.284702 5.643629 7.365894 3.671181 10.081170 2.323692 6.210923 4.716478 1.807307 0.000000 4.772208 7.220832 9.413824 9.478634 5.849413 2.128205 6.447483 6.896357 4.685261 5.942063 6.496804 7.286543 5.812516 6.653204 7.381571 6.542354 8.763991 4.802131 4.097008 2.782724 5.122489 2.860354 5.166986 4.202887 1.105863 7.197855 6.510580 7.312924 6.559827 7.650332 7.050183 8.367083 6.271513 6.095314 7.626552 3.955176 10.367106 2.358548 6.206394 4.722504 1.805665 1.812843 0.000000 8.595685 7.679092 11.901975 10.605479 3.622518 6.704785 2.061348 8.273826 5.602295 7.517394 10.104961 9.684034 6.208439 7.345096 10.782329 11.169675 10.668000 4.331114 4.311387 5.637719 3.329957 6.112619 4.076898 5.445875 8.051645 1.100440 7.634113 9.952436 5.553932 10.219120 11.113653 11.727187 11.597091 10.864710 12.031961 6.319251 12.575532 7.198404 3.858002 6.184178 8.722876 8.423474 8.223682 0.000000 7.192821 7.088639 10.878649 9.563303 2.346552 5.542865 2.113945 7.215364 4.518035 6.232420 8.803187 8.590742 5.133184 6.500811 9.365618 9.904895 9.613978 3.180712 3.342318 4.630878 2.801077 5.292646 3.794835 4.935487 6.873495 1.102853 6.249008 8.979816 4.536817 8.795002 9.595390 10.360858 10.230597 9.701989 10.814423 5.255118 11.572074 6.337376 3.993308 5.808333 7.466933 7.431960 6.951418 1.809033 0.000000 8.500272 8.361784 12.403255 11.241528 3.893524 6.119772 2.139907 8.741535 5.725592 7.770604 10.220168 10.069529 6.606841 7.910847 10.884293 11.182870 11.196550 4.339136 3.847103 4.907867 2.713112 5.084376 3.015930 4.270850 7.298427 1.108571 7.892750 10.349853 6.152789 10.400757 11.043156 11.908137 11.451118 10.868856 12.141971 6.261362 13.148533 6.108878 2.758651 4.887787 8.091723 7.681036 7.256535 1.808849 1.824262 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20N2O6S</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="1.701585"
                                 y3="1.231443"
                                 z3="-0.912361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.412534"
                                 y3="-1.57109"
                                 z3="2.351367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.980077"
                                 y3="-0.353294"
                                 z3="1.043149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.163408"
                                 y3="-2.009259"
                                 z3="-0.373604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.167642"
                                 y3="-1.955394"
                                 z3="-1.004084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.876408"
                                 y3="1.946019"
                                 z3="0.159752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.681273"
                                 y3="-2.026923"
                                 z3="0.245849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.475329"
                                 y3="-1.059404"
                                 z3="0.224655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.8253"
                                 y3="-0.498842"
                                 z3="0.204524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.55713"
                                 y3="-0.667977"
                                 z3="-0.874688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.588657"
                                 y3="1.054416"
                                 z3="-0.445848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.647609"
                                 y3="-0.231888"
                                 z3="0.502503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.359311"
                                 y3="-1.273396"
                                 z3="-0.037137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.415488"
                                 y3="-1.377697"
                                 z3="1.125884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.387617"
                                 y3="0.867698"
                                 z3="-1.754062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.023944"
                                 y3="2.319799"
                                 z3="0.313945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.96228"
                                 y3="-0.993879"
                                 z3="0.315884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.060022"
                                 y3="-0.904111"
                                 z3="-0.297658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.247918"
                                 y3="-0.035319"
                                 z3="0.040224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.169709"
                                 y3="1.387405"
                                 z3="0.191972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.540086"
                                 y3="-0.632234"
                                 z3="0.169617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.325312"
                                 y3="2.181429"
                                 z3="0.368935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.6992"
                                 y3="0.158702"
                                 z3="0.35699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.58965"
                                 y3="1.558437"
                                 z3="0.440059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.729075"
                                 y3="3.403668"
                                 z3="0.20753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.101412"
                                 y3="-2.720978"
                                 z3="-0.989464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.761666"
                                 y3="-1.090408"
                                 z3="-1.867237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.603152"
                                 y3="0.098754"
                                 z3="1.557405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.048373"
                                 y3="-2.25594"
                                 z3="-0.433609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.093393"
                                 y3="-0.050192"
                                 z3="-2.291339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.214464"
                                 y3="1.728035"
                                 z3="-2.421445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.473119"
                                 y3="0.811465"
                                 z3="-1.543045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.970654"
                                 y3="3.208625"
                                 z3="-0.339292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.387269"
                                 y3="2.497015"
                                 z3="1.198247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.069585"
                                 y3="2.206407"
                                 z3="0.654821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.754011"
                                 y3="0.442138"
                                 z3="0.607435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.835774"
                                 y3="-0.847236"
                                 z3="0.919365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.24892"
                                 y3="3.267276"
                                 z3="0.466037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.662769"
                                 y3="-0.346458"
                                 z3="0.472675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.485294"
                                 y3="2.171378"
                                 z3="0.587328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.646777"
                                 y3="3.577851"
                                 z3="0.119352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.101141"
                                 y3="3.811133"
                                 z3="1.166615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.257455"
                                 y3="3.881867"
                                 z3="-0.63809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.291665"
                                 y3="-3.761446"
                                 z3="-0.68582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.280256"
                                 y3="-2.6794"
                                 z3="-1.724487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.028198"
                                 y3="-2.271173"
                                 z3="-1.398942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.25669999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,25,26,24,22,23,20,21,19,13,12,18,14,10,17,11,9,8,5,2,3,4,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,20.1,21.1,23.1/rA:46SO1OO1O1OONNCCCCC3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s1;s8s11;s9s10;s2s8s13;s11;s11;s3s4s12;s5s9;s18;s6s19;s7s19;s20;s21;s22s23;s6;s7;s10;s12;s13;s15;s15;s15;s16;s16;s16;s9;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4042430 0.0948764 0.0837925</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= 20100 NPrTT= 102080 LenC2= 16325 LenP2D= 49394.</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= 308 RedAO= T EigKep= 4.73D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46.</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">-1616.57519949660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.69080065689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.884398839704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.48014751366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.789346856767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.83158052124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351433007582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.06089456267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229314041425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.08565784088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024763278215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09679699279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011139151907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09883501075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002038017956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09898433675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149326004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09901128712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026950373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09901796270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006675580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899069528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027267424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09898333905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007356226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899249897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009159921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899242709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899259540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899261159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899261189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899261192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.09899261199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</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">-1617.09899261</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.610407251283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.912496782969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.126581244277e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1147298437.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      309286 IEndB=      309286 NGot=  2818572288 MDV=  1686025512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1686025512 LenY=  1685930207</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=  47586 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 2818571516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1147002882.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.79D+02 7.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.74D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 6.95D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.62D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 4.23D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 5.57D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.66D-15 3.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 677 with 141 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 241.25 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">325.241 11.121 240.640 1.002 9.073 157.881</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.931 21.042 475.419 5.793 36.012 308.602</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">PT5207.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T14:55:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.09313 -18.82899 -18.81442 -18.78563 -18.76721 -18.76542 -18.73244 -14.04735 -14.02358 -10.05533 -10.01476 -10.00573 -9.98605 -9.98163 -9.98001 -9.97991 -9.97074 -9.96675 -9.96215 -9.92892 -9.92744 -9.92308 -9.91810 -9.90913 -9.90876 -9.90700 -7.69387 -5.71669 -5.71343 -5.70278 -1.03483 -0.98864 -0.97686 -0.95631 -0.95198 -0.94099 -0.91305 -0.84533 -0.78711 -0.78021 -0.73202 -0.70978 -0.69109 -0.67452 -0.65566 -0.64878 -0.64396 -0.62140 -0.59753 -0.57828 -0.56761 -0.54404 -0.53344 -0.52784 -0.50628 -0.49235 -0.47728 -0.46932 -0.45566 -0.45315 -0.43894 -0.43388 -0.43180 -0.42905 -0.42752 -0.41764 -0.41673 -0.40448 -0.39737 -0.39294 -0.39032 -0.38777 -0.37910 -0.37709 -0.36670 -0.36300 -0.35942 -0.35212 -0.35112 -0.34743 -0.34189 -0.33769 -0.33424 -0.32768 -0.32473 -0.31956 -0.30207 -0.29940 -0.29580 -0.29299 -0.27794 -0.25147 -0.24213 -0.22927 -0.22858 -0.21733 -0.21265 -0.21080 -0.20653 -0.19977</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.07578 -0.07221 -0.05149 -0.03838 -0.03338 -0.00315 0.00011 0.02065 0.02330 0.05917 0.06121 0.06818 0.07848 0.08499 0.08798 0.09271 0.10269 0.10449 0.10994 0.11707 0.12066 0.12348 0.12811 0.13059 0.13540 0.14153 0.14277 0.14731 0.15256 0.15586 0.15939 0.16133 0.16825 0.17102 0.17430 0.17789 0.18134 0.18791 0.19252 0.19910 0.20644 0.20984 0.21285 0.22212 0.23368 0.23446 0.23699 0.23908 0.24392 0.25397 0.26538 0.27093 0.27484 0.27850 0.28194 0.28721 0.28781 0.29403 0.29572 0.30035 0.30830 0.31395 0.31884 0.32810 0.33163 0.33606 0.33932 0.34576 0.35104 0.35765 0.35885 0.36785 0.37148 0.37616 0.38611 0.39028 0.39540 0.40047 0.40075 0.40580 0.41105 0.42172 0.43039 0.43248 0.43667 0.45042 0.46477 0.46732 0.47274 0.47915 0.48510 0.49004 0.50324 0.51185 0.52230 0.53417 0.54389 0.55177 0.55520 0.56895 0.58013 0.58787 0.59923 0.61157 0.61313 0.61785 0.62934 0.64262 0.65050 0.66501 0.68113 0.68406 0.69317 0.71903 0.73005 0.73824 0.75569 0.76579 0.77277 0.78846 0.79411 0.80473 0.80647 0.82427 0.83886 0.84732 0.85083 0.86361 0.86606 0.88920 0.89578 0.90538 0.91175 0.91913 0.92481 0.94987 0.95443 0.95679 0.97318 0.99086 0.99771 1.00626 1.01002 1.03498 1.04687 1.05108 1.05892 1.07796 1.08299 1.09151 1.10365 1.10848 1.11253 1.12567 1.13071 1.14770 1.15147 1.16094 1.17062 1.18823 1.19764 1.20942 1.21665 1.23059 1.23877 1.25506 1.29191 1.33458 1.33940 1.43282 1.49778 1.56918 1.64053 1.66332 1.68283 1.71843 1.75633 1.78905 5.15127 5.19090 5.26043 7.43855 22.27443 22.37480 22.44758 22.48513 22.49762 22.52249 22.53376 22.54105 22.58018 22.59076 22.59529 22.63050 22.63557 22.64455 22.64853 22.69504 22.77412 31.50208 31.51530 41.45131 41.52338 41.52611 41.53260 41.56106 41.58437 191.68037</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.186442 -0.166132 -0.416475 -0.196416 -0.280339 -0.332532 -0.286944 -0.111679 -0.375167 -0.452632 -0.143566 -0.084277 -0.164934 0.100104 -0.656957 -0.695397 0.152565 0.195923 -0.033556 0.291922 0.256098 -0.377745 -0.381273 -0.199776 -0.528990 -0.518446 0.312554 0.290039 0.307482 0.254100 0.238936 0.222451 0.226629 0.237227 0.245973 0.366168 0.386324 0.243762 0.251328 0.229711 0.251915 0.226938 0.230270 0.228904 0.268590 0.200877</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.186442 -0.166132 -0.030150 -0.196416 -0.280339 -0.332532 -0.286944 -0.111679 -0.008999 -0.140078 -0.143566 0.205762 0.142548 0.100104 0.058531 0.014432 0.152565 0.195923 -0.033556 0.291922 0.256098 -0.133983 -0.129946 0.029935 0.180133 0.179925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.78071588e-01 2.86513084e+00 -7.24711807e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.25241177e+02 1.11212052e+01 2.40640280e+02 1.00214489e+00 9.07341873e+00 1.57881257e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.6953 -5.6446 -2.4232 -0.0008 0.0007 0.0011 12.2365 22.5887 30.1822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">9.0778 22.4384 30.0923 44.6196 48.2612 60.4707 61.9527 87.1676 98.2598 101.8892 113.7788 129.8570 143.1230 157.1128 163.2540 193.7063 212.2160 218.1581 229.8569 239.7368 252.3966 261.9831 267.0840 283.3312 286.6265 292.8226 310.1454 339.5895 354.6298 360.2178 367.2447 405.7666 430.0449 470.2966 485.0422 499.0196 507.7198 522.7433 525.3272 579.2296 586.1556 605.0300 623.7242 628.7714 635.9787 665.8065 680.4614 693.7254 706.8112 727.1927 754.4346 768.0144 803.6240 806.8432 835.4122 852.9391 860.1598 872.0489 901.7835 930.4837 940.6075 950.1877 962.3071 968.9759 993.3384 1008.0835 1031.7920 1048.1121 1059.5876 1065.6921 1098.6556 1103.8595 1115.2926 1125.6580 1146.3622 1151.7384 1155.0809 1164.4345 1182.4611 1185.2629 1195.4651 1213.9075 1216.7435 1228.1917 1233.4627 1247.6175 1264.7355 1277.0302 1281.0194 1329.7119 1359.6106 1360.0788 1380.7846 1398.4563 1410.7238 1429.0991 1442.3152 1448.0490 1452.9162 1458.9788 1462.2868 1470.2213 1474.3433 1477.4724 1479.7483 1484.0358 1497.6599 1570.0859 1594.9059 1602.3029 1681.2313 1732.8226 2963.4870 2971.7528 2979.9622 2986.1356 3022.6048 3049.2982 3066.3140 3075.3530 3076.6340 3083.7441 3092.5448 3100.9170 3104.5176 3125.7217 3129.7221 3139.6564 3165.5758 3177.5159 3468.6175 3513.4520</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.7958 6.5924 6.0442 5.1599 6.0398 5.6022 10.2231 4.5957 3.7186 7.2270 3.9039 6.7998 3.4254 1.5810 2.1823 4.1168 2.1686 3.6231 2.8596 1.9556 1.5077 2.0733 5.4606 3.4855 2.7195 1.4047 6.5289 4.0967 5.1054 4.5799 4.0023 7.0687 5.5436 4.7752 5.5028 5.3147 5.6177 5.9338 3.9444 3.7722 3.1754 4.2846 1.8728 3.5510 4.3108 1.7453 3.2981 3.4489 5.8025 3.3296 1.9196 5.3946 4.3968 4.6543 5.3806 4.7595 4.7514 1.6152 4.8482 2.4205 1.6494 2.9156 1.4678 5.3266 3.7811 1.4460 3.0530 4.4499 2.7377 5.1729 1.9485 1.2662 1.2546 1.7791 1.5009 1.3189 1.3574 2.0133 2.3147 1.2048 2.3100 1.6432 1.5913 2.3296 3.2150 1.7455 2.9877 2.8321 1.8603 1.7178 2.6365 2.5996 1.1937 1.1960 1.3981 1.5114 1.8346 1.2273 1.5213 1.0501 1.0472 1.0550 1.0847 1.0502 1.0495 1.0562 1.9555 5.8839 6.5973 5.7131 9.0437 12.7170 1.0349 1.0319 1.0380 1.0355 1.0841 1.0831 1.1047 1.0964 1.0975 1.0990 1.1007 1.0909 1.1002 1.1037 1.1009 1.0872 1.0925 1.0975 1.0792 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0002 0.0020 0.0032 0.0061 0.0083 0.0121 0.0231 0.0206 0.0212 0.0442 0.0298 0.0676 0.0413 0.0230 0.0343 0.0910 0.0575 0.1016 0.0890 0.0662 0.0566 0.0838 0.2295 0.1649 0.1316 0.0710 0.3700 0.2783 0.3783 0.3501 0.3180 0.6857 0.6040 0.6223 0.7628 0.7798 0.8532 0.9554 0.6413 0.7457 0.6428 0.9241 0.4293 0.8272 1.0273 0.4558 0.8997 0.9779 1.7079 1.0374 0.6437 1.8748 1.6730 1.7852 2.2125 2.0401 2.0713 0.7237 2.3229 1.2348 0.8598 1.5510 0.8009 2.9466 2.1982 0.8658 1.9150 2.8801 1.8110 3.4614 1.3857 0.9091 0.9194 1.3282 1.1621 1.0308 1.0670 1.6084 1.9069 0.9972 1.9451 1.4266 1.3880 2.0705 2.8819 1.6008 2.8157 2.7212 1.7986 1.7895 2.8715 2.8333 1.3409 1.3781 1.6393 1.8187 2.2486 1.5162 1.8922 1.3169 1.3193 1.3436 1.3891 1.3508 1.3539 1.3705 2.5842 8.5460 9.8875 8.6420 15.0609 22.4980 5.3550 5.3691 5.4311 5.4405 5.8356 5.9336 6.1195 6.1097 6.1207 6.1575 6.2025 6.1804 6.2474 6.3534 6.3532 6.3143 6.4501 6.5285 7.6504 7.7400</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0365 0.6638 0.6234 0.5958 0.1701 5.2651 3.8078 4.2089 3.0386 3.9166 4.0897 1.3878 3.4901 4.2291 3.7057 5.8559 4.3934 0.8226 1.9371 2.1102 0.4761 7.5309 4.6544 2.2035 1.4474 1.0735 0.7372 0.0178 22.5671 3.0068 17.6911 9.7280 6.4025 7.5163 13.6178 25.5864 1.3510 2.5705 27.9359 6.3821 58.5288 21.2586 61.6167 16.3568 31.7023 31.4201 4.4048 47.2646 39.8775 23.5065 21.4353 2.8897 22.8823 19.8941 15.0491 12.5429 5.5095 3.0252 31.9057 1.5619 6.4587 18.4721 1.0693 22.4543 14.0176 9.9718 165.8809 62.4360 267.9205 141.7689 0.7028 16.9495 0.1300 66.5016 15.3522 3.5194 4.0128 8.3763 20.0365 6.4352 39.5224 63.3152 29.9103 3.8997 8.0324 10.9673 2.1131 326.1292 35.4954 22.2644 17.3852 11.2298 29.6521 14.6251 20.1978 11.5761 16.5191 20.3010 65.1021 0.4867 6.9367 11.7630 7.8802 13.2349 6.0484 9.9020 548.5831 54.9883 71.2879 299.4151 204.5229 368.4332 95.7225 53.3982 22.1147 19.0080 6.0057 38.5823 32.8858 13.8992 25.1718 16.6241 16.1247 10.2032 18.0998 20.2123 14.6790 6.8002 10.3644 12.6233 74.9279 33.4975</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15,18,22H,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
