<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.85743"
                        y3="-0.57727"
                        z3="0.18199"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.86729"
                        y3="-0.7497"
                        z3="-1.16567"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.6929"
                        y3="-0.00816"
                        z3="1.20243"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.24441"
                        y3="-1.8594"
                        z3="0.38375"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.04451"
                        y3="1.27565"
                        z3="0.05277"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85529"
                        y3="1.18209"
                        z3="0.18894"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.28447"
                        y3="0.04442"
                        z3="-0.34531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21051"
                        y3="2.49229"
                        z3="-0.22291"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02375"
                        y3="-0.03597"
                        z3="0.46472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.09434"
                        y3="2.41049"
                        z3="0.59528"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.35938"
                        y3="1.35733"
                        z3="-0.66374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.16358"
                        y3="1.11755"
                        z3="0.92386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.35909"
                        y3="0.43795"
                        z3="0.06511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.76625"
                        y3="0.59232"
                        z3="-0.51119"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.02081"
                        y3="-0.00458"
                        z3="0.38693"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.64858"
                        y3="-0.8916"
                        z3="1.27334"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.21836"
                        y3="-0.14686"
                        z3="-0.99529"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.47105"
                        y3="-1.90857"
                        z3="0.77894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.03791"
                        y3="-1.16653"
                        z3="-1.48362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.6676"
                        y3="-2.04813"
                        z3="-0.59798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91131"
                        y3="-0.84416"
                        z3="-0.11525"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.05231"
                        y3="0.01423"
                        z3="-1.43255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.03351"
                        y3="2.61351"
                        z3="-1.30104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78287"
                        y3="3.38944"
                        z3="0.09541"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.79049"
                        y3="-0.16467"
                        z3="1.54403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60136"
                        y3="-0.93041"
                        z3="0.14209"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.72013"
                        y3="3.30065"
                        z3="0.37266"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.85465"
                        y3="2.43287"
                        z3="1.68111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.29332"
                        y3="1.08424"
                        z3="-1.73833"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.72738"
                        y3="2.40591"
                        z3="-0.62607"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.03642"
                        y3="1.02573"
                        z3="2.02554"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.69998"
                        y3="2.08096"
                        z3="0.74972"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.34526"
                        y3="0.68289"
                        z3="1.14988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.01849"
                        y3="-0.6190"
                        z3="-0.00755"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.73769"
                        y3="0.4968"
                        z3="-1.62194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.13002"
                        y3="1.63211"
                        z3="-0.35013"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.49984"
                        y3="-0.79364"
                        z3="2.34635"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.71669"
                        y3="0.53761"
                        z3="-1.68078"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.95834"
                        y3="-2.59395"
                        z3="1.47009"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.18752"
                        y3="-1.27502"
                        z3="-2.55637"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.30757"
                        y3="-2.84012"
                        z3="-0.98029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.68158"
                        y3="-1.25309"
                        z3="-1.04522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C14H22N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.22639999999984</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/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/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-25131.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=000211441.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 14 42 7 8 11 9 10 12 9 21 22 10 23 24 25 26 27 28 13 29 30 15 31 32 14 33 34 35 36 16 17 18 37 19 38 20 39 20 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.6929 1.4364 1.4354 1.7433 0.9649 1.5007 1.5006 1.4996 1.5004 1.501 1.502 1.5408 1.1115 1.1122 1.5423 1.112 1.1108 1.1117 1.1125 1.1107 1.1122 1.5414 1.1107 1.1119 1.5107 1.1128 1.1163 1.5284 1.1122 1.1128 1.1152 1.1133 1.4024 1.4035 1.3983 1.0877 1.3964 1.0909 1.3979 1.0885 1.3993 1.0885 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 4 1 7 7 8 9 9 10 5 5 5 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 5 5 5 13 13 29 6 6 6 15 15 31 11 11 11 14 14 33 1 1 1 13 13 35 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 4 14 4 14 14 42 8 11 11 10 12 12 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">105.0076 106.0025 97.1912 120.1625 112.3794 112.8201 117.2068 109.5714 111.2237 110.8164 109.4906 110.9734 110.1382 109.4732 108.3832 112.7867 109.1666 109.5902 107.3596 109.2538 112.8576 108.4097 109.5396 109.0725 107.63 109.3649 112.8747 108.1579 109.7731 109.2872 107.3011 109.1895 108.4217 112.955 109.1382 109.5433 107.5165 108.0747 113.3725 108.9874 110.45 109.3791 106.5181 110.6263 112.8571 107.7657 110.8188 108.2356 106.2935 111.0134 108.7703 109.7023 110.914 110.6764 105.6077 111.0129 110.7692 111.3804 110.0791 109.9137 103.442 119.9453 120.3438 119.6945 119.9904 120.3563 119.6533 120.0693 119.3742 120.5522 120.2391 119.7857 119.9751 120.1875 119.8732 119.9393 119.8185 120.1108 120.0707</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">3 4 14 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 11 11 11 33 33 33 34 34 34 12 12 17 17 12 12 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">2 2 2 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">42 42 42 13 35 36 13 35 36 13 35 36 9 21 22 9 21 22 10 23 24 10 23 24 13 29 30 13 29 30 7 25 26 7 25 26 8 27 28 8 27 28 15 31 32 15 31 32 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 14 33 34 14 33 34 14 33 34 16 17 16 17 16 17 1 35 36 1 35 36 1 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-55.1192 73.055 -170.6587 -149.0408 -26.4243 88.1244 101.4347 -135.9488 -21.4001 -38.2749 84.3416 -161.1097 59.961 178.9389 -62.3341 -177.1731 -58.1951 60.5319 -60.2244 61.8965 -178.9785 176.6686 -61.2106 57.9144 80.4006 -42.38 -160.8212 -157.4521 79.7673 -38.6739 60.2409 -62.2708 179.1701 -177.9695 59.5187 -59.0403 -60.5311 -179.3345 61.6142 177.1788 58.3755 -60.6759 66.4415 -58.3633 -175.4137 -172.1482 63.047 -54.0034 -59.8199 64.5263 -178.0466 -178.3121 -53.9659 63.4613 64.3661 -171.2877 -53.8606 60.3994 178.7555 -63.7767 -63.6952 54.6609 172.1286 178.7402 -62.9036 54.5641 173.4438 51.139 -63.9187 -62.0103 175.6848 60.6271 54.915 -67.3898 177.5524 -132.7563 48.7171 -6.8012 174.6722 109.386 -69.1406 173.3539 50.3389 -62.9685 -65.5949 171.3901 58.0826 51.2819 -71.7331 174.9594 -178.2838 1.7063 0.2524 -179.7575 178.45 -2.2965 -0.0803 179.1732 -0.1996 179.8731 179.8102 -0.1171 -0.1458 179.8935 -179.3903 0.6489 -0.0265 -179.9821 179.9007 -0.0549 0.1994 -179.8449 -179.8398 0.1158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 70610 LenC2= 11427 LenP2D= 35556.</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= 252 RedAO= T EigKep= 9.68D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 246</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="120">0.00037 0.00155 0.00236 0.00397 0.00469 0.00525 0.00696 0.00740 0.00751 0.01309 0.01456 0.01510 0.02064 0.02082 0.02089 0.02104 0.02108 0.02113 0.02115 0.02119 0.02214 0.02539 0.03752 0.04323 0.04381 0.04434 0.04455 0.04495 0.04706 0.04750 0.04953 0.05316 0.05454 0.05605 0.06048 0.06099 0.06349 0.07572 0.07736 0.08011 0.08382 0.08829 0.08856 0.08902 0.08918 0.09010 0.09246 0.09602 0.10088 0.11399 0.11600 0.11907 0.12625 0.12673 0.13426 0.14069 0.14571 0.15805 0.15950 0.15992 0.15999 0.16001 0.16006 0.16046 0.17232 0.17375 0.19083 0.20093 0.20389 0.21793 0.21979 0.22003 0.22137 0.23089 0.23515 0.24175 0.24611 0.25288 0.27208 0.28436 0.28737 0.30125 0.30142 0.31248 0.31530 0.31948 0.32124 0.32245 0.32287 0.32321 0.32334 0.32346 0.32371 0.32379 0.32393 0.32404 0.32413 0.32500 0.32514 0.32530 0.32593 0.32884 0.32965 0.33421 0.34063 0.34719 0.34981 0.35026 0.35080 0.35186 0.37102 0.41656 0.41690 0.45196 0.45726 0.45932 0.47149 0.49614 0.54589 1.02630</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.82892249D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084205 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">3.53168 3.05882 3.05741 3.64460 1.88949 2.80807 2.80902 2.79367 2.80400 2.79983 2.80032 2.90274 2.08664 2.11565 2.90482 2.11518 2.09031 2.11508 2.08686 2.09077 2.11557 2.93352 2.11936 2.09266 2.88397 2.11732 2.09655 2.88437 2.08728 2.08856 2.08198 2.08130 2.67658 2.67953 2.67229 2.07423 2.66886 2.07082 2.67156 2.07120 2.67470 2.07166 2.07097 1.90832 1.91851 1.62262 2.08264 1.94854 1.92799 1.88464 1.92342 1.97823 1.96263 1.92654 1.96905 1.96184 1.92893 1.91126 1.93779 1.89761 1.90146 1.88584 1.92619 1.94668 1.89648 1.89642 1.90853 1.88894 1.92753 1.94013 1.89813 1.89976 1.91163 1.88608 1.92593 1.89945 1.94957 1.90694 1.89395 1.88726 1.94603 1.95786 1.88030 1.90925 1.90077 1.86696 1.97890 1.95403 1.86511 1.90359 1.90078 1.85642 1.92220 1.89052 1.92223 1.93977 1.90771 1.88099 1.91531 1.78894 1.79047 1.99235 2.01012 1.94149 2.10064 2.10687 2.07487 2.10729 2.08587 2.09002 2.10350 2.06612 2.11351 2.09531 2.09235 2.09551 2.09925 2.09167 2.09226 2.08611 2.09814 2.09893 -1.03747 1.28015 -3.03029 -2.84424 -0.72095 1.29399 1.48124 -2.67866 -0.66372 -0.87980 1.24349 -3.02476 1.00316 3.09322 -1.10895 -3.06320 -0.97313 1.10788 -1.00657 1.10326 -3.09910 3.05112 -1.12224 0.95860 1.29089 -0.85740 -2.90759 -2.79621 1.33868 -0.71151 1.00679 -1.10380 3.10498 -3.06526 1.10734 -0.96707 -1.01088 -3.10317 1.09757 3.05716 0.96487 -1.11758 1.20144 -0.96142 -2.98743 -2.88955 1.23077 -0.79523 -1.00390 1.13058 -3.09396 -3.10216 -0.96769 1.09096 1.12967 -3.01904 -0.96039 1.01235 3.10011 -1.12902 -1.12721 0.96055 3.01460 3.09759 -1.09783 0.95622 3.08994 0.96524 -1.08792 -1.01747 3.14101 1.08786 1.01742 -1.10729 3.12274 -2.52417 0.66107 -0.33405 2.85119 1.68512 -1.41283 3.05932 1.06290 -1.21472 -1.12868 -3.12510 0.88046 0.94529 -1.05113 2.95443 -3.08952 0.05350 0.00922 -3.13094 3.09445 -0.05841 -0.00413 3.12619 -0.00690 3.14119 3.13325 -0.00184 -0.00327 3.13976 -3.13329 0.00975 -0.00061 -3.13754 3.13447 -0.00246 0.00566 -3.14060 -3.13738 -0.00045</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">0.000123 0.000012 0.004515 0.000842</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.671511e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 14 42 7 8 11 9 10 12 9 21 22 10 23 24 25 26 27 28 13 29 30 15 31 32 14 33 34 35 36 16 17 18 37 19 38 20 39 20 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8689 1.6187 1.6179 1.9286 0.9999 1.486 1.4865 1.4783 1.4838 1.4816 1.4819 1.5361 1.1042 1.1196 1.5372 1.1193 1.1061 1.1193 1.1043 1.1064 1.1195 1.5524 1.1215 1.1074 1.5261 1.1204 1.1094 1.5263 1.1045 1.1052 1.1017 1.1014 1.4164 1.4179 1.4141 1.0976 1.4123 1.0958 1.4137 1.096 1.4154 1.0963 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 4 1 7 7 8 9 9 10 5 5 5 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 6 6 6 8 8 27 5 5 5 13 13 29 6 6 6 15 15 31 11 11 11 14 14 33 1 1 1 13 13 35 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 4 14 4 14 14 42 8 11 11 10 12 12 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">109.3386 109.9225 92.9695 119.3267 111.6429 110.4659 107.982 110.2037 113.3443 112.4503 110.3824 112.8185 112.4053 110.5198 109.5073 111.0269 108.7251 108.9454 108.0509 110.3624 111.5364 108.66 108.6567 109.3505 108.2281 110.4394 111.1613 108.7547 108.8482 109.5285 108.0645 110.3475 108.8307 111.7023 109.2598 108.5151 108.1322 111.4992 112.1769 107.7335 109.392 108.9061 106.9689 113.3826 111.9577 106.8627 109.0677 108.9064 106.3652 110.134 108.319 110.1357 111.1404 109.3037 107.773 109.7393 102.4985 102.5862 114.153 115.1716 111.2393 120.3578 120.7146 118.8814 120.739 119.5118 119.7492 120.5219 118.3797 121.0951 120.0522 119.8829 120.0638 120.2779 119.8441 119.8779 119.5252 120.2144 120.2599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 4 14 2 2 2 3 3 3 4 4 4 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 11 11 11 33 33 33 34 34 34 12 12 17 17 12 12 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">42 42 42 13 35 36 13 35 36 13 35 36 9 21 22 9 21 22 10 23 24 10 23 24 13 29 30 13 29 30 7 25 26 7 25 26 8 27 28 8 27 28 15 31 32 15 31 32 6 25 26 6 25 26 6 25 26 6 27 28 6 27 28 6 27 28 14 33 34 14 33 34 14 33 34 16 17 16 17 16 17 1 35 36 1 35 36 1 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-59.4428 73.3474 -173.6229 -162.963 -41.3075 74.1402 84.8686 -153.4759 -38.0282 -50.409 71.2466 -173.3058 57.4769 177.2286 -63.5384 -175.5082 -55.7564 63.4766 -57.6722 63.2119 -177.5651 174.8165 -64.2994 54.9236 73.9628 -49.1252 -166.5926 -160.2112 76.7008 -40.7665 57.6851 -63.2429 177.9023 -175.6263 63.4457 -55.4091 -57.9193 -177.7983 62.8861 175.1621 55.2831 -64.0325 68.8373 -55.0854 -171.167 -165.5592 70.5181 -45.5635 -57.519 64.7773 -177.2707 -177.7406 -55.4443 62.5077 64.7255 -172.9782 -55.0262 58.0033 177.6231 -64.6882 -64.5846 55.0352 172.7239 177.479 -62.9012 54.7875 177.0407 55.3039 -62.3331 -58.2966 179.9666 62.3297 58.2937 -63.4431 178.9199 -144.624 37.8767 -19.1398 163.3609 96.5502 -80.949 175.2864 60.8996 -69.5985 -64.6683 -179.0551 50.4468 54.1614 -60.2254 169.2765 -177.0166 3.0656 0.5281 -179.3897 177.2989 -3.3467 -0.2367 179.1176 -0.3955 179.9771 179.5222 -0.1053 -0.1875 179.8952 -179.5241 0.5586 -0.035 -179.7678 179.5918 -0.141 0.3241 -179.9432 -179.7586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.857434"
                                 y3="-0.577265"
                                 z3="0.181993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.867286"
                                 y3="-0.749704"
                                 z3="-1.165674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.692901"
                                 y3="-0.008161"
                                 z3="1.20243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.244409"
                                 y3="-1.859403"
                                 z3="0.383752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.044512"
                                 y3="1.275653"
                                 z3="0.052765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.855293"
                                 y3="1.182085"
                                 z3="0.18894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.284467"
                                 y3="0.044415"
                                 z3="-0.345307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.210505"
                                 y3="2.492292"
                                 z3="-0.222907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.023748"
                                 y3="-0.035966"
                                 z3="0.464716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.094341"
                                 y3="2.41049"
                                 z3="0.595277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.35938"
                                 y3="1.35733"
                                 z3="-0.663737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.163582"
                                 y3="1.117547"
                                 z3="0.923863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.359086"
                                 y3="0.437946"
                                 z3="0.065107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.766254"
                                 y3="0.59232"
                                 z3="-0.511194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.020815"
                                 y3="-0.004578"
                                 z3="0.386932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.64858"
                                 y3="-0.891595"
                                 z3="1.273343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.218361"
                                 y3="-0.146856"
                                 z3="-0.995293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.471047"
                                 y3="-1.908572"
                                 z3="0.778938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.037914"
                                 y3="-1.166525"
                                 z3="-1.483623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.667599"
                                 y3="-2.048132"
                                 z3="-0.597979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.91131"
                                 y3="-0.844164"
                                 z3="-0.115251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.05231"
                                 y3="0.014233"
                                 z3="-1.432553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.033507"
                                 y3="2.613507"
                                 z3="-1.301043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.782871"
                                 y3="3.389436"
                                 z3="0.095409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.790494"
                                 y3="-0.16467"
                                 z3="1.544029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.601357"
                                 y3="-0.93041"
                                 z3="0.142094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.720128"
                                 y3="3.300655"
                                 z3="0.372661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.854651"
                                 y3="2.432874"
                                 z3="1.68111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.293322"
                                 y3="1.084239"
                                 z3="-1.738333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.727382"
                                 y3="2.405909"
                                 z3="-0.626072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.036425"
                                 y3="1.025726"
                                 z3="2.025535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.699981"
                                 y3="2.080958"
                                 z3="0.749717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.345263"
                                 y3="0.682887"
                                 z3="1.149877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.018493"
                                 y3="-0.6190"
                                 z3="-0.007545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.737694"
                                 y3="0.496804"
                                 z3="-1.621935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.130016"
                                 y3="1.632105"
                                 z3="-0.350125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.49984"
                                 y3="-0.793641"
                                 z3="2.346352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.716692"
                                 y3="0.537614"
                                 z3="-1.680783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.958337"
                                 y3="-2.593953"
                                 z3="1.470092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.187519"
                                 y3="-1.275022"
                                 z3="-2.556368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.307565"
                                 y3="-2.840122"
                                 z3="-0.980293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.681583"
                                 y3="-1.253086"
                                 z3="-1.04522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H22N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.22639999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.692850 0.000000 1.436376 2.487612 0.000000 1.435404 2.503174 2.489068 0.000000 5.158897 6.284215 5.905439 5.251406 0.000000 7.910848 9.036048 8.689964 7.726213 2.904508 0.000000 5.632272 6.681103 6.592896 5.362562 1.500692 2.481589 0.000000 6.440026 7.464053 7.092624 6.681727 1.500591 2.480682 2.452051 0.000000 6.908227 8.089253 7.751882 6.528497 2.483495 1.500389 1.540787 2.896255 0.000000 7.577906 8.745015 8.176775 7.645684 2.481303 1.501045 2.895535 1.542316 2.450954 0.000000 4.085866 5.001275 4.911878 4.446122 1.499641 4.303631 2.475966 2.469845 3.828869 3.823931 0.000000 9.208772 10.414946 9.924469 8.935786 4.300217 1.501964 3.827721 3.819616 2.473924 2.461997 5.751615 0.000000 2.699270 3.902922 3.550611 2.988945 2.461536 5.268665 3.126754 3.770524 4.426456 4.899492 1.541393 6.613964 0.000000 1.743305 2.577539 2.647462 2.653395 3.825749 6.684527 4.518200 4.944477 5.905190 6.235110 2.530129 8.075738 1.528423 0.000000 9.896958 11.023454 10.744708 9.449061 5.235284 2.477268 4.367382 4.950791 2.998241 3.800028 6.607994 1.510731 7.400158 8.852994 0.000000 10.567222 11.772175 11.376057 9.979943 6.212735 3.643972 5.275518 6.107386 3.811218 4.898587 7.610614 2.522698 8.206718 9.696684 1.402360 0.000000 10.153467 11.103334 11.131256 9.714865 5.551557 2.958476 4.553518 5.213112 3.514182 4.339289 6.755678 2.528722 7.673600 9.027959 1.403500 2.426197 0.000000 11.422049 12.544280 12.318788 10.722853 7.288287 4.793113 6.180941 7.256124 4.835686 6.151714 8.605987 3.808253 9.164439 10.617026 2.425291 1.398260 2.796562 0.000000 11.037668 11.916737 12.090025 10.473459 6.732060 4.294475 5.575830 6.520909 4.603012 5.715648 7.858881 3.811311 8.688067 10.008040 2.425611 2.797862 1.396373 2.420211 0.000000 11.644664 12.614735 12.656418 10.957707 7.518208 5.058381 6.314245 7.436951 5.171410 6.497527 8.719741 4.313656 9.386230 10.763123 2.803223 2.424422 2.423427 1.397859 1.399321 0.000000 4.962231 6.048633 5.988487 4.478332 2.130633 3.442718 1.111499 3.410961 2.175775 3.888478 2.691527 4.640346 2.769105 4.132899 5.028215 5.730866 5.251118 6.532000 6.113070 6.705566 0.000000 6.054428 6.862851 7.144304 5.810970 2.186736 2.762620 1.112165 2.762073 2.181754 3.341998 2.778050 4.136660 3.654762 4.837805 4.461079 5.499160 4.296019 6.252627 5.225627 6.137363 1.791650 0.000000 6.861750 7.677920 7.641013 7.120524 2.187413 2.754618 2.759488 1.112031 3.334395 2.182341 2.776697 4.121344 4.255481 5.267520 5.059867 6.341301 5.022558 7.371727 6.274238 7.346303 3.775483 2.604013 0.000000 6.441537 7.466118 6.906346 6.894837 2.130341 3.441084 3.410543 1.110763 3.890198 2.175346 2.681630 4.628424 3.917792 4.905014 5.888949 7.015370 6.221520 8.224816 7.558549 8.465016 4.240783 3.776292 1.794050 0.000000 6.798553 8.144099 7.492822 6.374827 2.768690 2.187193 2.183769 3.344175 1.111705 2.761141 4.136716 2.767713 4.446276 5.972807 3.435037 3.935291 4.265999 5.053131 5.311400 5.649936 2.472056 3.098768 4.047929 4.147969 0.000000 7.467253 8.570929 8.412465 6.912737 3.446058 2.128218 2.178113 3.889853 1.112541 3.409407 4.644411 2.691809 5.146292 6.579663 2.602093 3.250661 2.959107 4.041890 3.809020 4.281511 2.527283 2.471129 4.135232 4.934348 1.791446 0.000000 8.514345 9.618501 9.078317 8.667820 3.441831 2.130812 3.890627 2.176119 3.409759 1.110658 4.636056 2.674574 5.838502 7.084450 4.027149 5.192496 4.471890 6.431990 5.865935 6.718199 4.933766 4.147397 2.473489 2.519872 3.774228 4.239007 0.000000 7.507355 8.823905 7.946907 7.570027 2.756354 2.189139 3.332970 2.182514 2.757423 1.112199 4.121298 2.763091 4.934246 6.307805 4.200079 5.060856 5.013251 6.401030 6.361674 6.959751 4.133341 4.045652 3.098410 2.472031 2.601950 3.773304 1.792800 0.000000 4.376202 4.961092 5.403491 4.677306 2.191848 4.575474 2.656549 2.935516 4.136573 4.322145 1.110720 6.071754 2.192246 2.804148 6.750600 7.820749 6.668562 8.693618 7.673189 8.630667 2.874559 2.502109 2.818513 3.310288 4.673713 4.771094 5.047433 4.839539 0.000000 4.398809 5.233342 4.989639 5.054508 2.137838 4.812785 3.409299 2.550426 4.606902 4.012142 1.111918 6.226205 2.179371 2.731172 7.237043 8.299767 7.409202 9.370328 8.590547 9.503419 3.757929 3.677844 2.849770 2.295427 4.867511 5.518975 4.645254 4.260842 1.781108 0.000000 9.223283 10.555542 9.818666 8.921414 4.539640 2.189201 4.196688 4.212940 2.759387 2.781169 6.037951 1.112781 6.715007 8.216120 2.171536 2.615522 3.449250 4.011420 4.596315 4.822293 4.864572 4.745711 4.754439 4.888715 2.587102 3.071358 3.104824 2.618937 6.525054 6.492873 0.000000 9.936430 11.106237 10.610437 9.780720 4.862558 2.127279 4.606779 4.050567 3.424152 2.630932 6.263972 1.116338 7.280014 8.688100 2.141030 3.163874 2.876966 4.365075 4.162213 4.768353 5.528880 4.807634 4.234650 4.715527 3.760172 3.720452 2.355769 3.014505 6.565327 6.580987 1.783685 0.000000 2.972505 4.451824 3.418624 3.264497 2.616960 5.312098 3.465789 3.871071 4.480452 4.796069 2.171643 6.527256 1.112166 2.187824 7.437325 8.148360 7.905608 9.196770 8.979605 9.578369 3.139516 4.237875 4.598955 3.873392 4.240070 5.299755 5.754560 4.580823 3.099906 2.550407 6.450601 7.193761 0.000000 2.845567 4.021387 3.916432 2.578064 2.736777 5.199645 2.833567 4.196584 4.111286 5.143599 2.184239 6.488541 1.112842 2.185321 7.077075 7.778110 7.319195 8.622867 8.208793 8.822654 2.121914 3.351100 4.630005 4.590878 4.137896 4.632751 6.161394 5.212172 2.534270 3.101193 6.595496 7.280186 1.772375 0.000000 2.379411 2.509406 3.472011 3.135483 4.129264 6.871416 4.654639 5.141468 6.150786 6.526167 2.704630 8.324456 2.179480 1.115206 8.999912 9.920304 9.000994 10.759573 9.917071 10.760823 4.325449 4.713975 5.229509 5.192034 6.404822 6.732927 7.317340 6.777374 2.516661 2.945807 8.603530 8.906662 3.107480 2.609009 0.000000 2.386127 3.058797 2.746545 3.569634 4.120767 7.020516 5.099032 4.995768 6.427693 6.343681 2.801835 8.406639 2.175920 1.113292 9.325218 10.228668 9.537982 11.233598 10.606788 11.410261 4.897403 5.438038 5.341289 4.710030 6.470600 7.219428 7.087380 6.370509 3.205325 2.539206 8.526559 8.909544 2.517214 3.105377 1.749379 0.000000 10.583213 11.897387 11.278430 9.996901 6.346838 3.943545 5.553104 6.291725 4.024654 4.993009 7.793344 2.731611 8.275482 9.795252 2.165967 1.087689 3.415282 2.154786 3.885521 3.406830 5.944963 5.971168 6.697782 7.104359 3.846892 3.643990 5.327806 4.913283 8.146050 8.444238 2.356821 3.384130 8.072009 7.880144 10.136300 10.290256 0.000000 9.817168 10.674414 10.815286 9.503122 5.120445 2.715882 4.246883 4.622666 3.490574 3.945230 6.214899 2.725148 7.288669 8.563370 2.159145 3.411439 1.090902 3.887392 2.165315 3.415346 5.077263 3.813256 4.244925 5.615498 4.410811 3.154777 3.979610 4.804749 6.035096 6.791836 3.799712 2.879153 7.609530 7.035638 8.454689 9.012924 4.313163 0.000000 12.055649 13.222901 12.915564 11.279238 8.125427 5.721432 7.016357 8.172561 5.648384 7.033364 9.452528 4.678061 9.898523 11.361984 3.410585 2.156895 3.885090 1.088528 3.407222 2.158557 7.264098 7.166300 8.360648 9.117817 5.710822 4.849147 7.342559 7.166668 9.587125 10.238859 4.684887 5.241556 9.869002 9.309529 11.555020 12.005179 2.477129 4.975912 0.000000 11.400722 12.146123 12.525090 10.854074 7.221615 4.967678 6.047507 6.984007 5.291427 6.345863 8.213831 4.683238 9.102244 10.331858 3.411487 3.886407 2.156150 3.406764 1.088547 2.159505 6.583343 5.511891 6.577259 8.027119 6.113916 4.501223 6.445063 7.104819 7.886588 8.939852 5.560079 4.940199 9.506736 8.617743 10.125334 10.943967 4.974062 2.493117 4.306521 0.000000 12.428139 13.340949 13.483189 11.673497 8.488807 6.112936 7.223479 8.455383 6.153866 7.564989 9.635079 5.401258 10.260737 11.603068 3.890866 3.409965 3.408619 2.159269 2.160158 1.087644 7.539516 6.985692 8.319180 9.499411 6.630861 5.201456 7.783586 8.038770 9.484223 10.453544 5.888985 5.831763 10.494108 9.636129 11.556147 12.296999 4.303780 4.314210 2.487357 2.487580 0.000000 2.300066 0.964874 2.753046 2.889533 7.186849 9.919940 7.542593 8.397682 8.918749 9.650381 5.940172 11.274520 4.772462 3.491397 11.855629 12.551467 11.951356 13.294694 12.727344 13.380313 6.846069 7.743509 8.633574 8.393228 8.925522 9.364124 10.542254 9.689503 5.914123 6.173171 11.379728 11.994901 5.231645 4.819050 3.472924 3.913819 12.653099 11.555571 13.934566 12.957540 14.079033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7393224 0.0873025 0.0828572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-13.99618 -9.95351 -9.93809 -9.92428 -9.92383 -9.92243 -9.92226 -9.92170 -9.91714 -9.90824 -9.90111 -9.90052 -9.90003 -9.89956 -9.89595 -7.95066 -5.97012 -5.96814 -5.96581 -1.12229 -0.98896 -0.95900 -0.85979 -0.82568 -0.78257 -0.77898 -0.70569 -0.69145 -0.68754 -0.67607 -0.63937 -0.60389 -0.58167 -0.57339 -0.54828 -0.54556 -0.53008 -0.52234 -0.49732 -0.47033 -0.46315 -0.45659 -0.44723 -0.42699 -0.41847 -0.41449 -0.41029 -0.40687 -0.40125 -0.39418 -0.38121 -0.37791 -0.37315 -0.36477 -0.36057 -0.35964 -0.34921 -0.33821 -0.33078 -0.32044 -0.31646 -0.31408 -0.31017 -0.30248 -0.29761 -0.29383 -0.28802 -0.28377 -0.27938 -0.27075 -0.25369 -0.22678 -0.21917 -0.17940 -0.17545</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.03564 -0.03410 -0.03271 -0.00306 0.05311 0.06047 0.06844 0.07314 0.07818 0.08241 0.08862 0.09804 0.09971 0.10484 0.10741 0.11397 0.12389 0.12603 0.13107 0.13300 0.13699 0.14332 0.14721 0.15162 0.15536 0.15880 0.16565 0.16873 0.17461 0.17672 0.18280 0.18633 0.19199 0.19352 0.20227 0.20999 0.21371 0.22640 0.23058 0.23666 0.23883 0.24618 0.26752 0.26872 0.27580 0.27969 0.28801 0.29167 0.29946 0.30703 0.31753 0.32325 0.33198 0.33456 0.34077 0.34486 0.35392 0.35855 0.36999 0.37162 0.37525 0.37904 0.38761 0.39821 0.40423 0.41119 0.41143 0.41653 0.42070 0.42844 0.44190 0.44707 0.45226 0.47278 0.47720 0.49116 0.50455 0.51201 0.52544 0.52826 0.53678 0.54217 0.55266 0.57732 0.58692 0.59702 0.60718 0.61520 0.62482 0.62911 0.65162 0.66504 0.67557 0.70610 0.72187 0.73825 0.74515 0.75237 0.75970 0.77373 0.78690 0.79653 0.82693 0.83636 0.85197 0.85855 0.87423 0.88734 0.89810 0.90887 0.92529 0.93142 0.93647 0.94160 0.96679 0.97166 0.97659 0.98359 0.99374 1.01637 1.03006 1.03585 1.04821 1.06438 1.07642 1.08193 1.10911 1.11475 1.13788 1.15026 1.16794 1.17397 1.18095 1.20472 1.22648 1.23762 1.26040 1.28982 1.34441 1.37024 1.38336 1.42433 1.47972 1.50029 1.51007 1.54708 1.60092 1.69180 5.02393 5.06603 5.13546 7.25445 22.33500 22.47849 22.52190 22.54637 22.56215 22.57917 22.58990 22.61385 22.63750 22.64911 22.67247 22.67988 22.69468 22.79898 31.53483 31.53878 41.41194 41.51032 41.53151 191.49552</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1811 17.0215 0.7760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7044 6.4447 3.2597 -8.1811 17.0215 0.7760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">178.7374 -1.6366 -12.4644 71.7714 -56.8164 -100.1852 101.6368 -13.8089 -6.6418 -2.0236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14236.3532 -1439.1602 -627.7550 383.0961 653.2761 129.0334 -15.8002 -50.0563 -28.5623 -2451.9141 -2594.6575 -353.3167 56.6634 19.9475 39.6860</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-6.019641"
                                 y3="-0.633446"
                                 z3="0.090887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.210366"
                                 y3="-0.415934"
                                 z3="-1.333045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.703789"
                                 y3="-0.082854"
                                 z3="1.450608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.396741"
                                 y3="-2.126424"
                                 z3="0.065516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.041119"
                                 y3="1.292507"
                                 z3="0.049528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.846579"
                                 y3="1.125484"
                                 z3="0.286668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.313415"
                                 y3="0.03369"
                                 z3="-0.256932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.173014"
                                 y3="2.467345"
                                 z3="-0.225679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.984373"
                                 y3="-0.050669"
                                 z3="0.56046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.122137"
                                 y3="2.379939"
                                 z3="0.597616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.353134"
                                 y3="1.389716"
                                 z3="-0.624767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.159307"
                                 y3="1.047173"
                                 z3="0.9697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.402736"
                                 y3="0.455854"
                                 z3="0.035561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.761528"
                                 y3="0.634598"
                                 z3="-0.636342">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.069515"
                                 y3="-0.042219"
                                 z3="0.409495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.932656"
                                 y3="-0.765594"
                                 z3="1.268487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.10503"
                                 y3="-0.311464"
                                 z3="-0.982199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.824323"
                                 y3="-1.732849"
                                 z3="0.749774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.990042"
                                 y3="-1.281165"
                                 z3="-1.502802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.856079"
                                 y3="-1.9937"
                                 z3="-0.639316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.949987"
                                 y3="-0.831699"
                                 z3="-0.001697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.061838"
                                 y3="-0.029932"
                                 z3="-1.345995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.095901"
                                 y3="2.534487"
                                 z3="-1.310126">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.72256"
                                 y3="3.386265"
                                 z3="0.052067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.723758"
                                 y3="-0.116432"
                                 z3="1.646959">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.535573"
                                 y3="-0.966922"
                                 z3="0.284458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.772426"
                                 y3="3.239316"
                                 z3="0.347243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.858346"
                                 y3="2.447373"
                                 z3="1.683514">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.284572"
                                 y3="1.15736"
                                 z3="-1.719804">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.700211"
                                 y3="2.437712"
                                 z3="-0.537863">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.04843"
                                 y3="0.899048"
                                 z3="2.074753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.651862"
                                 y3="2.032007"
                                 z3="0.834183">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.45543"
                                 y3="0.698943"
                                 z3="1.111733">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.085318"
                                 y3="-0.598755"
                                 z3="-0.056938">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.769178"
                                 y3="0.388908"
                                 z3="-1.710309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.255675"
                                 y3="1.6000"
                                 z3="-0.444369">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.906593"
                                 y3="-0.572644"
                                 z3="2.348714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.423387"
                                 y3="0.242483"
                                 z3="-1.637452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.486353"
                                 y3="-2.284224"
                                 z3="1.427259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.007037"
                                 y3="-1.481654"
                                 z3="-2.580455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.543367"
                                 y3="-2.745441"
                                 z3="-1.043723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.041523"
                                 y3="-0.929985"
                                 z3="-1.121671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H22N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.22639999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.183071 7.593896 8.516421 7.909869 9.599919 9.059946 9.849909 3.140038 4.253017 4.674033 3.976578 4.291494 5.326312 5.862459 4.689627 3.098170 2.512936 6.577815 7.236553 0.000000 2.938249 4.321793 3.953755 2.773345 2.786926 5.235902 2.850163 4.232134 4.152585 5.196512 2.193751 6.538991 1.105220 2.160220 7.191587 8.128498 7.255326 9.017686 8.232110 9.068275 2.148709 3.335665 4.637655 4.634101 4.200591 4.648089 6.204178 5.278309 2.547599 3.098343 6.664111 7.287290 1.785159 0.000000 2.419333 2.597979 3.735863 3.142337 4.220419 6.949726 4.700245 5.258207 6.201045 6.633123 2.831481 8.395036 2.218041 1.101738 9.099557 10.214287 8.931530 11.080439 9.903261 10.941660 4.358377 4.739958 5.332228 5.335282 6.457473 6.750352 7.426367 6.886533 2.600745 3.138925 8.700685 8.949197 3.128254 2.558222 0.000000 2.420419 2.945260 2.918898 3.763791 4.254523 7.155529 5.187909 5.160770 6.532426 6.509265 2.915735 8.550856 2.229974 1.101379 9.507110 10.598679 9.569000 11.631862 10.695612 11.680058 4.964682 5.517749 5.501106 4.897583 6.563034 7.296665 7.260042 6.528949 3.263452 2.690892 8.706059 9.009192 2.544453 3.113692 1.818248 0.000000 11.157243 12.664936 11.655362 10.667048 6.643818 4.061940 5.865621 6.455342 4.342133 5.109422 8.086784 2.752907 8.686394 10.190219 2.177756 1.097634 3.435942 2.178282 3.917032 3.442273 6.315938 6.215361 6.795890 7.254991 4.265758 3.972453 5.325403 5.094242 8.441481 8.675139 2.386148 3.263795 8.548128 8.346166 10.536640 10.760733 0.000000 9.639771 10.658465 10.592528 9.290128 4.886744 2.639745 3.989125 4.458388 3.296293 3.854867 5.975773 2.741259 7.031391 8.255230 2.165301 3.426162 1.095833 3.919857 2.189530 3.451779 4.791239 3.507984 4.053713 5.470531 4.266635 2.953006 3.955464 4.740231 5.781400 6.597467 3.788421 3.059996 7.421894 6.750478 8.194198 8.865237 4.330571 0.000000 12.685064 14.096450 13.372600 11.961905 8.447129 5.869801 7.378758 8.346064 6.000991 7.156643 9.790055 4.730412 10.355623 11.802237 3.450150 2.178399 3.920200 1.096030 3.439525 2.179995 7.710441 7.459998 8.458789 9.274374 6.160770 5.248952 7.341459 7.357183 9.933662 10.514339 4.729882 5.197684 10.384503 9.831609 11.986531 12.508613 2.504841 5.015821 0.000000 11.377309 12.327073 12.463930 10.754324 7.154926 5.000606 6.000186 6.926218 5.300462 6.332810 8.138894 4.734203 9.017858 10.182483 3.448293 3.915690 2.176553 3.438239 1.096277 2.179699 6.523693 5.415245 6.470114 7.965870 6.171008 4.530314 6.428194 7.129539 7.802095 8.884553 5.583444 5.083509 9.486865 8.522550 9.991523 10.926240 5.013292 2.523856 4.346754 0.000000 12.789723 13.952615 13.740385 12.007488 8.661677 6.230074 7.440300 8.541201 6.382602 7.638930 9.819510 5.467143 10.504195 11.806408 3.941979 3.443908 3.445797 2.181513 2.183501 1.095913 7.803754 7.148012 8.337771 9.570384 6.929596 5.477700 7.779073 8.168391 9.675818 10.609651 5.934794 5.891633 10.792855 9.914312 11.757642 12.588069 4.348414 4.360559 2.514304 2.513765 0.000000 2.376182 0.999874 3.020560 3.136200 7.437528 10.197202 7.835821 8.617312 9.223315 9.893645 6.163254 11.564669 4.977758 3.666310 12.239683 13.193528 12.163090 14.014585 13.041866 13.946594 7.180103 8.033417 8.846228 8.577581 9.228073 9.679841 10.763567 9.923873 6.152825 6.341280 11.685441 12.220230 5.354787 5.080092 3.576900 3.823677 13.409883 11.536242 14.811826 13.141434 14.697651 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7241242 0.0831420 0.0792911</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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 70610 LenC2= 11287 LenP2D= 35037.</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= 252 RedAO= T EigKep= 1.03D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42.</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">-1277.79256989472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.89249362718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099923732465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.30108837550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.408594748318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.34604635935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044957983856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42319343280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077147073448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42650761505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003314182246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42669810224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190487187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42693280552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234703282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42694397303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011167514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42676881717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000175155864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677023431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001417147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42676991060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000323712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677100068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001090079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677103506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677103704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677103718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677103717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.42677103721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1278.42677104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274738187299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.321856539349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.106919840338e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.88096563e-01 9.07296044e-01 -8.17922811e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001779049 0.058758360 -0.107913516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008261059 0.013703778 -0.061481379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.108126849 0.081396944 0.149840640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.093247341 -0.173915724 0.032547498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348072 0.006020213 -0.018087446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799136 0.004483927 0.016913858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429123 -0.002038485 0.011981233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028439 0.000147911 0.011474301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003471271 -0.002507164 -0.012219223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002682928 -0.000179174 -0.012862100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240369 0.001048306 0.014771108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001963913 0.007324237 -0.010466708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004791134 -0.006148140 0.006289059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042080703 0.051821224 -0.039205084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004142003 0.006529652 0.009126546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093431 0.000053615 0.003047554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259083 0.005384117 -0.005709052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484252 -0.007210470 0.006652830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911576 -0.000618783 -0.009711454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006182076 -0.007627467 -0.003173719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096505 0.002728261 -0.000121677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000942106 0.003102157 -0.002745734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001324251 -0.001968767 -0.002818179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455917 -0.002530939 -0.000211863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870953 0.002766429 0.003203450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285657 0.003990658 0.000871018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554580 -0.002265247 -0.000067475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294169 -0.002601558 0.002558144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002035441 -0.002126971 -0.004083430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583369 -0.001833373 0.001795557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844802 -0.001888962 0.002426078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004961502 -0.001742167 0.000147341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762323 0.001171639 -0.004555593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003288106 0.003978084 -0.001311337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003349135 -0.008831576 0.008039542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005550235 -0.009940300 0.006377901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694534 0.001418170 0.005787890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177879 0.002213935 -0.000843218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389576 -0.003540618 0.003069082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887070 -0.000564171 -0.005112932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003322952 -0.004245297 -0.001871272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020230555 -0.013716262 0.007651761</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.173915724</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029494401</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51264339858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272475188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081353297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272274569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002006183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272528017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002534473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272545088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272554340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272555236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272555337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272555344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51272555346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1278.51272555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273115381205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238802014643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066735676218e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-88.316198 -18.806074 -18.786578 -18.786289 -14.001532 -13.995387 -9.972792 -9.943431 -9.927796 -9.927790 -9.927496 -9.924511 -9.924418 -9.919247 -9.912922 -9.905843 -9.904845 -9.904517 -9.903975 -9.899206 -7.907048 -5.926705 -5.926046 -5.923735 -1.002649 -0.921656 -0.900222 -0.868014 -0.833377 -0.773895 -0.761586 -0.702643 -0.696358 -0.681483 -0.671485 -0.641493 -0.604323 -0.587250 -0.573647 -0.551345 -0.543641 -0.522403 -0.497438 -0.484373 -0.467329 -0.464298 -0.458308 -0.445240 -0.429136 -0.420799 -0.415388 -0.413271 -0.409914 -0.405263 -0.394902 -0.383216 -0.373813 -0.372925 -0.367846 -0.366248 -0.362774 -0.352837 -0.341332 -0.333843 -0.322359 -0.315059 -0.311769 -0.307100 -0.297933 -0.295759 -0.290123 -0.288386 -0.278302 -0.261203 -0.259014 -0.248293 -0.224518 -0.218334 -0.178025 -0.172736 -0.125164 -0.068453 -0.037742 -0.036451 -0.016472 0.013332 0.042089 0.062324 0.069884 0.076568 0.082704 0.094854 0.095194 0.100869 0.106036 0.113321 0.120064 0.125139 0.127890 0.129857 0.133078 0.140426 0.142482 0.147414 0.152817 0.155316 0.164001 0.165907 0.173345 0.174897 0.178117 0.183685 0.186790 0.194541 0.199058 0.203473 0.213776 0.218732 0.223075 0.228260 0.234511 0.240946 0.262266 0.267985 0.271521 0.273461 0.283001 0.288136 0.295159 0.308248 0.318346 0.321581 0.327263 0.337211 0.337578 0.342005 0.348420 0.354850 0.366630 0.370069 0.371923 0.378978 0.384177 0.394201 0.400190 0.403977 0.408855 0.412071 0.416866 0.425256 0.438986 0.444454 0.447480 0.467344 0.470036 0.481202 0.489938 0.506254 0.506898 0.521598 0.527373 0.542219 0.546536 0.579149 0.583001 0.597517 0.601095 0.614076 0.616955 0.624151 0.632952 0.662049 0.682458 0.700563 0.711868 0.717161 0.736334 0.745881 0.754843 0.765028 0.777888 0.797723 0.819817 0.828584 0.847724 0.850523 0.865558 0.882537 0.900651 0.906358 0.914441 0.921813 0.930799 0.939876 0.961421 0.963766 0.978326 0.987250 0.990661 1.005586 1.027865 1.036908 1.049367 1.054612 1.065677 1.072742 1.095271 1.125831 1.133762 1.151217 1.158333 1.159746 1.170789 1.185389 1.224514 1.233459 1.259670 1.273997 1.319999 1.336237 1.351881 1.373063 1.405804 1.491434 1.514474 1.535989 1.583962 1.608982 5.040974 5.050035 5.061689 7.230246 22.329358 22.469836 22.515459 22.539277 22.558142 22.573467 22.578092 22.609396 22.630575 22.641211 22.667488 22.669941 22.691762 22.779011 31.533378 31.541517 41.354566 41.394383 41.435776 191.447345</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">121.098343 29.119435 29.118699 29.118735 22.049146 22.049061 15.954778 15.958498 15.957267 15.956739 15.957603 15.957407 15.957349 15.957237 15.955289 15.955949 15.955807 15.956358 15.955021 15.954546 18.407267 17.470196 17.475165 17.477223 2.587171 2.772705 2.877341 1.657126 1.780988 1.494751 1.580090 1.572527 1.467269 1.842916 1.609839 1.877049 1.933313 1.509591 1.804528 1.430227 1.430683 1.463545 1.307086 1.988561 1.390521 1.133532 1.170453 1.591564 1.481193 1.112014 1.202022 1.750416 1.325729 1.597728 1.284058 1.381847 2.069579 1.261962 1.213880 1.478702 1.310624 1.238097 1.169703 1.337856 1.129929 1.103102 1.143331 1.403168 1.421807 1.415436 1.537822 2.193694 2.319931 2.208371 2.309010 2.463700 1.128616 1.188584 1.684442 1.644845 3.391332 2.923202 1.369633 1.395269 2.807966 2.960509 1.434866 1.184612 1.276081 1.289201 1.268633 1.342565 1.228773 1.378213 1.297292 1.392534 1.304251 1.312653 1.177258 1.308614 1.153810 1.257839 1.264736 1.321100 1.378772 1.474885 1.224335 1.307788 1.274767 1.276235 1.302782 1.449564 1.547297 1.407084 1.358663 1.366780 1.196809 1.405827 1.535474 1.423726 1.381069 1.459707 1.205850 1.349005 1.657196 1.435485 1.451351 1.321883 1.633425 1.741252 1.864868 1.601853 1.739377 1.882956 1.662753 1.580234 1.744703 1.820305 2.113182 1.753549 1.773002 1.757346 1.647500 1.761939 2.078548 1.881149 2.166709 2.006483 2.253357 1.938003 2.022399 2.213604 2.245479 2.423793 2.279996 2.532013 2.251285 1.849104 2.372767 2.074036 1.815341 2.083935 2.437895 2.339856 2.540670 2.342925 2.399380 2.256893 2.403536 2.098145 3.003852 2.021274 2.125313 2.661495 2.544619 2.757608 2.491706 2.519025 2.534384 2.502197 2.394142 2.427927 2.974876 2.865868 2.734158 2.756483 2.788517 2.642190 2.876510 2.813100 2.898160 2.892144 2.813221 3.026746 2.836327 2.882459 2.898557 3.003607 2.825469 2.888970 2.863506 2.625641 2.823765 2.720955 2.680046 2.920092 2.663849 2.615145 2.784854 2.692816 2.803923 2.741776 2.685582 2.698611 3.087871 2.757336 2.709442 2.990979 3.822033 2.845045 4.699039 2.961700 3.345594 2.907382 3.021535 4.130007 4.405651 3.890208 13.849210 13.869366 13.835617 29.660586 57.407320 57.408224 57.405398 57.409563 57.405950 57.411314 57.401050 57.386527 57.393992 57.383058 57.389540 57.387973 57.396225 57.381219 80.072988 80.072366 105.860715 105.856991 105.854637 495.216227</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.273115381205D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7320.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T18:14:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.215597 -0.637206 -0.543250 -0.539915 -0.088186 -0.097550 -0.375686 -0.381172 -0.374045 -0.365792 -0.324065 -0.503606 -0.390914 -0.637577 0.460190 -0.463880 -0.372658 -0.224559 -0.233236 -0.249104 0.204653 0.199845 0.194172 0.204361 0.202178 0.228855 0.203637 0.193981 0.191923 0.203880 0.201144 0.218660 0.250013 0.257844 0.295854 0.283506 0.241040 0.264412 0.228667 0.229004 0.231503 0.397480</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="75">-13.99539 -9.97279 -9.94343 -9.92780 -9.92779 -9.92750 -9.92451 -9.92442 -9.91925 -9.91292 -9.90584 -9.90485 -9.90452 -9.90397 -9.89921 -7.90705 -5.92671 -5.92605 -5.92374 -1.00265 -0.92166 -0.90022 -0.86801 -0.83338 -0.77390 -0.76159 -0.70264 -0.69636 -0.68148 -0.67148 -0.64149 -0.60432 -0.58725 -0.57365 -0.55135 -0.54364 -0.52240 -0.49744 -0.48437 -0.46733 -0.46430 -0.45831 -0.44524 -0.42914 -0.42080 -0.41539 -0.41327 -0.40991 -0.40526 -0.39490 -0.38322 -0.37381 -0.37293 -0.36785 -0.36625 -0.36277 -0.35284 -0.34133 -0.33384 -0.32236 -0.31506 -0.31177 -0.30710 -0.29793 -0.29576 -0.29012 -0.28839 -0.27830 -0.26120 -0.25901 -0.24829 -0.22452 -0.21833 -0.17803 -0.17274</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.12516 -0.06845 -0.03774 -0.03645 -0.01647 0.01333 0.04209 0.06232 0.06988 0.07657 0.08270 0.09485 0.09519 0.10087 0.10604 0.11332 0.12006 0.12514 0.12789 0.12986 0.13308 0.14043 0.14248 0.14741 0.15282 0.15532 0.16400 0.16591 0.17335 0.17490 0.17812 0.18369 0.18679 0.19454 0.19906 0.20347 0.21378 0.21873 0.22308 0.22826 0.23451 0.24095 0.26227 0.26798 0.27152 0.27346 0.28300 0.28814 0.29516 0.30825 0.31835 0.32158 0.32726 0.33721 0.33758 0.34200 0.34842 0.35485 0.36663 0.37007 0.37192 0.37898 0.38418 0.39420 0.40019 0.40398 0.40885 0.41207 0.41687 0.42526 0.43899 0.44445 0.44748 0.46734 0.47004 0.48120 0.48994 0.50625 0.50690 0.52160 0.52737 0.54222 0.54654 0.57915 0.58300 0.59752 0.60109 0.61408 0.61696 0.62415 0.63295 0.66205 0.68246 0.70056 0.71187 0.71716 0.73633 0.74588 0.75484 0.76503 0.77789 0.79772 0.81982 0.82858 0.84772 0.85052 0.86556 0.88254 0.90065 0.90636 0.91444 0.92181 0.93080 0.93988 0.96142 0.96377 0.97833 0.98725 0.99066 1.00559 1.02786 1.03691 1.04937 1.05461 1.06568 1.07274 1.09527 1.12583 1.13376 1.15122 1.15833 1.15975 1.17079 1.18539 1.22451 1.23346 1.25967 1.27400 1.32000 1.33624 1.35188 1.37306 1.40580 1.49143 1.51447 1.53599 1.58396 1.60898 5.04097 5.05003 5.06169 7.23025 22.32936 22.46984 22.51546 22.53928 22.55814 22.57347 22.57809 22.60940 22.63058 22.64121 22.66749 22.66994 22.69176 22.77901 31.53338 31.54152 41.35457 41.39438 41.43578 191.44734</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        </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="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74111 1.22728 0.97844 1.00502 1.17246 0.53236 1.79681 1.79723 1.79522 0.20989 0.20847 0.20933 0.68668 0.70882 0.67423 0.48820 0.34779 0.38426 1.13263 0.85924 0.96206 0.95925 1.02892 1.24304 1.07111 0.33554 0.51835 0.46664 1.13289 0.85886 0.98360 1.01603 1.13406 1.19334 0.92544 0.46171 0.47543 0.33169 1.13289 0.85887 0.98326 1.01801 1.12991 0.89697 1.22655 0.45915 0.32105 0.49030 1.15941 0.83087 0.83122 0.75586 0.89948 0.90217 1.20663 0.06310 0.03462 0.39306 1.15941 0.83087 0.83174 0.75314 0.90366 0.90174 1.20339 0.07232 0.03386 0.40358 1.17432 0.81415 0.73140 0.63478 0.88330 0.83723 0.91603 0.08548 0.11147 0.18330 1.17434 0.81415 0.73185 0.63153 0.86763 0.84393 0.91872 0.09205 0.11993 0.18317 1.17431 0.81416 0.73035 0.64242 0.86585 0.85752 0.91575 0.05900 0.12787 0.18741 1.17432 0.81416 0.73152 0.63180 0.88162 0.83649 0.91650 0.09255 0.10541 0.17877 1.17435 0.81420 0.73229 0.63117 0.80804 0.92184 0.89330 0.02464 0.14904 0.17494 1.17431 0.81412 0.72972 0.67880 0.81581 0.92806 0.89993 0.06712 0.16746 0.20591 1.17425 0.81422 0.72377 0.62705 0.82562 0.93076 0.91983 0.03108 0.15276 0.14911 1.17441 0.81402 0.73193 0.77975 0.84156 0.84936 0.92678 0.09257 0.18218 0.20237 1.17442 0.81397 0.75670 0.40061 0.83422 0.82837 0.91492 0.04118 0.03277 -0.24566 1.17439 0.81406 0.75103 0.55595 0.84185 0.83919 0.93115 0.16269 0.15507 0.22061 1.17438 0.81402 0.75130 0.55867 0.85059 0.84381 0.91850 0.17792 0.16987 0.12249 1.17442 0.81415 0.75544 0.52000 0.84290 0.83939 0.91995 0.17875 0.16041 0.01580 1.17442 0.81414 0.75490 0.52491 0.83364 0.83461 0.93439 0.09623 0.11270 0.14831 1.17442 0.81417 0.75506 0.53404 0.84469 0.84664 0.91055 0.17755 0.18811 0.00031 0.51706 0.27622 0.50932 0.29852 0.50984 0.30161 0.51572 0.27807 0.50966 0.29433 0.51398 0.25664 0.51519 0.27896 0.50968 0.30352 0.51049 0.30712 0.51552 0.27416 0.51151 0.29346 0.51223 0.26692 0.50779 0.24538 0.50982 0.24165 0.50320 0.20472 0.50434 0.20744 0.51631 0.25158 0.51242 0.22325 0.51627 0.25877 0.51634 0.25940 0.51600 0.25648 0.47413 0.14541</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.036392 -0.576780 -0.513052 -0.516956 -0.076407 -0.093704 -0.371458 -0.377296 -0.374647 -0.363143 -0.323813 -0.481252 -0.348449 -0.594921 0.448509 -0.445998 -0.381547 -0.221208 -0.228251 -0.245542 0.206714 0.192165 0.188547 0.206206 0.196015 0.229382 0.205845 0.186796 0.182391 0.210316 0.195025 0.220850 0.246826 0.248533 0.292077 0.288213 0.232106 0.264324 0.224962 0.224254 0.227520 0.380457</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">8.61710247e-01 1.08719994e+00 -7.54758507e-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">2.1902 2.7634 -1.9184</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0142</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.6022 -127.4427 -129.2351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.0395 17.0977 1.3246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.1755 4.9839 3.1916 -11.0395 17.0977 1.3246</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">185.3813 11.7002 -9.3865 83.7414 -38.4622 -83.5027 109.8358 -13.9141 -4.4116 1.0551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14531.7850 -1446.6848 -678.2160 187.7129 631.5581 114.2454 -35.8420 -114.2729 -38.5482 -2681.8731 -2768.1172 -360.4611 71.5860 -32.9247 43.0549</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">-1278.5127256</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.648E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.323E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.0782926,3.7054209,2.3728716,-8.2076021,12.7117237,0.9848013</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8617102 1.0871999 -0.7547585</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="-6.01964103"
                        y3="-0.63344649"
                        z3="0.09088737">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022642 -0.000047620 0.000142764</array>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-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">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22N2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        id="a26"
                        x3="1.53557"
                        y3="-0.96692"
                        z3="0.28446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.77243"
                        y3="3.23932"
                        z3="0.34724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.85835"
                        y3="2.44737"
                        z3="1.68351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28457"
                        y3="1.15736"
                        z3="-1.7198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.70021"
                        y3="2.43771"
                        z3="-0.53786"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.04843"
                        y3="0.89905"
                        z3="2.07475"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.65186"
                        y3="2.03201"
                        z3="0.83418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.45543"
                        y3="0.69894"
                        z3="1.11173"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08532"
                        y3="-0.59876"
                        z3="-0.05694"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.76918"
                        y3="0.38891"
                        z3="-1.71031"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.25568"
                        y3="1.6000"
                        z3="-0.44437"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90659"
                        y3="-0.57264"
                        z3="2.34871"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.42339"
                        y3="0.24248"
                        z3="-1.63745"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.48635"
                        y3="-2.28422"
                        z3="1.42726"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.00704"
                        y3="-1.48165"
                        z3="-2.58046"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.54337"
                        y3="-2.74544"
                        z3="-1.04372"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.04152"
                        y3="-0.92999"
                        z3="-1.12167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C14H22N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.22639999999984</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/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/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-26087.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=000211441-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000397 0.000114 0.080379 0.026458</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">-4.947416e-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">1620.4382468810</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-6.019641"
                                 y3="-0.633446"
                                 z3="0.090887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.210366"
                                 y3="-0.415934"
                                 z3="-1.333045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.703789"
                                 y3="-0.082854"
                                 z3="1.450608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.396741"
                                 y3="-2.126424"
                                 z3="0.065516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.041119"
                                 y3="1.292507"
                                 z3="0.049528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.846579"
                                 y3="1.125484"
                                 z3="0.286668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.313415"
                                 y3="0.03369"
                                 z3="-0.256932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.173014"
                                 y3="2.467345"
                                 z3="-0.225679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.984373"
                                 y3="-0.050669"
                                 z3="0.56046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.122137"
                                 y3="2.379939"
                                 z3="0.597616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.353134"
                                 y3="1.389716"
                                 z3="-0.624767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.159307"
                                 y3="1.047173"
                                 z3="0.9697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.402736"
                                 y3="0.455854"
                                 z3="0.035561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.761528"
                                 y3="0.634598"
                                 z3="-0.636342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.069515"
                                 y3="-0.042219"
                                 z3="0.409495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.932656"
                                 y3="-0.765594"
                                 z3="1.268487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.10503"
                                 y3="-0.311464"
                                 z3="-0.982199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.824323"
                                 y3="-1.732849"
                                 z3="0.749774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.990042"
                                 y3="-1.281165"
                                 z3="-1.502802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.856079"
                                 y3="-1.9937"
                                 z3="-0.639316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.949987"
                                 y3="-0.831699"
                                 z3="-0.001697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.061838"
                                 y3="-0.029932"
                                 z3="-1.345995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.095901"
                                 y3="2.534487"
                                 z3="-1.310126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.72256"
                                 y3="3.386265"
                                 z3="0.052067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.723758"
                                 y3="-0.116432"
                                 z3="1.646959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.535573"
                                 y3="-0.966922"
                                 z3="0.284458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.772426"
                                 y3="3.239316"
                                 z3="0.347243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.858346"
                                 y3="2.447373"
                                 z3="1.683514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.284572"
                                 y3="1.15736"
                                 z3="-1.719804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.700211"
                                 y3="2.437712"
                                 z3="-0.537863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.04843"
                                 y3="0.899048"
                                 z3="2.074753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.651862"
                                 y3="2.032007"
                                 z3="0.834183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.45543"
                                 y3="0.698943"
                                 z3="1.111733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.085318"
                                 y3="-0.598755"
                                 z3="-0.056938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.769178"
                                 y3="0.388908"
                                 z3="-1.710309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.255675"
                                 y3="1.6000"
                                 z3="-0.444369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.906593"
                                 y3="-0.572644"
                                 z3="2.348714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.423387"
                                 y3="0.242483"
                                 z3="-1.637452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.486353"
                                 y3="-2.284224"
                                 z3="1.427259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.007037"
                                 y3="-1.481654"
                                 z3="-2.580455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.543367"
                                 y3="-2.745441"
                                 z3="-1.043723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.041523"
                                 y3="-0.929985"
                                 z3="-1.121671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H22N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.22639999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.868882 0.000000 1.618657 2.848910 0.000000 1.617910 2.858493 2.793391 0.000000 5.338229 6.549037 5.993369 5.537218 0.000000 8.062852 9.328863 8.713417 7.942890 2.902229 0.000000 5.755611 6.994863 6.615599 5.532655 1.485965 2.480542 0.000000 6.625569 7.685303 7.208639 6.962387 1.486469 2.478275 2.437902 0.000000 7.043887 8.418582 7.739589 6.728473 2.483504 1.483812 1.536066 2.880617 0.000000 7.768028 8.998609 8.248519 7.942683 2.482456 1.481608 2.880268 1.537163 2.434793 0.000000 4.248367 5.230175 5.040222 4.701412 1.478346 4.305592 2.476805 2.464443 3.823405 3.814744 0.000000 9.372827 10.722567 9.939260 9.170345 4.307027 1.481864 3.819892 3.814470 2.470440 2.462676 5.748623 0.000000 2.835106 4.138978 3.631737 3.262685 2.505478 5.297808 3.131721 3.813849 4.447337 4.948988 1.552352 6.654523 0.000000 1.928638 2.754237 2.939809 2.918791 3.839883 6.690291 4.504526 4.958030 5.909087 6.259903 2.524024 8.092541 1.526342 0.000000 10.111485 11.419800 10.823569 9.699084 5.294304 2.513973 4.433956 4.969951 3.088845 3.819591 6.661123 1.526133 7.498162 8.918474 0.000000 11.016216 12.423494 11.657879 10.487871 6.434876 3.750202 5.521505 6.225134 4.074476 4.986432 7.830230 2.553461 8.514153 9.978282 1.416387 0.000000 10.186469 11.321316 11.081578 9.730130 5.488172 2.962338 4.490857 5.157108 3.490890 4.317073 6.688023 2.559335 7.615193 8.923592 1.417944 2.440653 0.000000 11.913115 13.265576 12.655720 11.248795 7.535079 4.920059 6.465752 7.386555 5.127444 6.248898 8.860620 3.857357 9.509949 10.935555 2.460360 1.414113 2.824187 0.000000 11.143272 12.232228 12.120407 10.538470 6.738577 4.344597 5.604257 6.506882 4.670819 5.725044 7.863001 3.858240 8.707613 9.975671 2.457486 2.819424 1.412301 2.444206 0.000000 11.975651 13.179628 12.875147 11.275653 7.671050 5.163608 6.505320 7.511457 5.380367 6.562692 8.879127 4.371318 9.601116 10.938077 2.846066 2.449626 2.452276 1.413727 1.415392 0.000000 5.074374 6.413867 5.981321 4.631895 2.126777 3.425566 1.104204 3.396696 2.160504 3.868784 2.700319 4.621696 2.770408 4.132874 5.097819 6.018573 5.175444 6.875177 6.143230 6.933927 0.000000 6.158269 7.158954 7.206893 5.903290 2.157619 2.764531 1.119552 2.739318 2.174755 3.314649 2.790270 4.110763 3.647778 4.799197 4.488872 5.685216 4.192183 6.476038 5.206886 6.275151 1.799660 0.000000 7.028406 7.879533 7.791528 7.333867 2.164252 2.756794 2.744220 1.119307 3.312326 2.171756 2.788905 4.098069 4.286263 5.259104 5.038464 6.397967 4.927483 7.434256 6.208779 7.357589 3.759930 2.569516 0.000000 6.649711 7.646364 7.054488 7.227578 2.117855 3.430254 3.391554 1.106145 3.870995 2.170996 2.665161 4.624099 3.971262 4.935468 5.903070 7.120329 6.168349 8.339892 7.538988 8.526460 4.224433 3.749871 1.803046 0.000000 6.939891 8.480592 7.430218 6.633365 2.766168 2.157191 2.173261 3.314646 1.119252 2.737096 4.110533 2.782904 4.466774 5.988812 3.568041 4.275450 4.287600 5.425266 5.429436 5.923842 2.455829 3.095548 4.020687 4.111496 0.000000 7.565047 8.911305 8.368307 7.032024 3.435048 2.115394 2.170964 3.869586 1.104318 3.386809 4.637076 2.676312 5.145205 6.562486 2.700291 3.542459 2.938733 4.381386 3.902102 4.535902 2.505629 2.467397 4.107946 4.909522 1.799663 0.000000 8.705189 9.842498 9.170630 8.959213 3.434346 2.115999 3.871924 2.170004 3.389763 1.106387 4.624507 2.667655 5.884480 7.102433 4.006116 5.184115 4.451572 6.426689 5.848972 6.710736 4.909832 4.113339 2.460567 2.516680 3.748334 4.213369 0.000000 7.702896 9.077570 7.977605 7.916038 2.758912 2.162215 3.311226 2.170051 2.741778 1.119512 4.093947 2.786487 4.983846 6.344357 4.258262 5.205325 5.025750 6.557976 6.412918 7.077853 4.106375 4.020162 3.090436 2.458130 2.567595 3.751454 1.802314 0.000000 4.520656 5.185391 5.578452 4.863764 2.166789 4.592750 2.699646 2.899508 4.164726 4.297767 1.121515 6.073005 2.196294 2.753631 6.807887 8.044626 6.597615 8.955797 7.675513 8.795842 2.947773 2.547536 2.780462 3.247680 4.691235 4.808653 5.006641 4.808809 0.000000 4.565737 5.396027 5.131852 5.335417 2.099788 4.803654 3.399270 2.546578 4.579794 3.987856 1.107389 6.208083 2.179476 2.740428 7.271639 8.472587 7.353007 9.577018 8.596577 9.636275 3.746973 3.701804 2.902412 2.271315 4.797985 5.496327 4.629305 4.194990 1.791380 0.000000 9.408197 10.889681 9.821378 9.193010 4.580476 2.166326 4.181818 4.257845 2.730454 2.843515 6.058470 1.120436 6.780285 8.271361 2.168336 2.640342 3.453505 4.048214 4.617584 4.859738 4.826434 4.715749 4.780114 4.949533 2.572607 2.995953 3.176371 2.710507 6.550290 6.499240 0.000000 10.059577 11.343601 10.587357 9.988024 4.815248 2.092989 4.572442 3.992806 3.395285 2.564474 6.212974 1.109447 7.272510 8.654498 2.158056 3.107350 2.999410 4.347511 4.269582 4.820383 5.484207 4.774551 4.182751 4.645566 3.721584 3.711395 2.286260 2.949173 6.521434 6.511216 1.785144 0.000000 3.064729 4.617297 3.358255 3.584126 2.703608 5.382747 3.491141 3.961082 4.536262 4.903487 2.169713 6.625419 1.104543 2.183071 7.593896 8.516421 7.909869 9.599919 9.059946 9.849909 3.140038 4.253017 4.674032 3.976578 4.291493 5.326312 5.862458 4.689627 3.098170 2.512935 6.577815 7.236553 0.000000 2.938249 4.321793 3.953755 2.773345 2.786926 5.235902 2.850163 4.232134 4.152585 5.196512 2.193750 6.538991 1.105220 2.160220 7.191587 8.128499 7.255326 9.017686 8.232111 9.068275 2.148710 3.335665 4.637655 4.634101 4.200590 4.648089 6.204178 5.278310 2.547598 3.098343 6.664112 7.287290 1.785160 0.000000 2.419333 2.597980 3.735863 3.142337 4.220420 6.949727 4.700246 5.258208 6.201046 6.633123 2.831481 8.395036 2.218041 1.101738 9.099557 10.214288 8.931530 11.080439 9.903261 10.941660 4.358378 4.739958 5.332227 5.335282 6.457473 6.750352 7.426367 6.886533 2.600745 3.138925 8.700686 8.949197 3.128255 2.558222 0.000000 2.420418 2.945259 2.918899 3.763790 4.254523 7.155529 5.187908 5.160771 6.532426 6.509264 2.915734 8.550856 2.229974 1.101379 9.507110 10.598679 9.569000 11.631862 10.695612 11.680058 4.964682 5.517749 5.501106 4.897583 6.563034 7.296665 7.260042 6.528949 3.263452 2.690892 8.706059 9.009192 2.544453 3.113692 1.818248 0.000000 11.157243 12.664936 11.655362 10.667048 6.643818 4.061940 5.865621 6.455342 4.342133 5.109422 8.086784 2.752907 8.686394 10.190219 2.177756 1.097634 3.435942 2.178282 3.917032 3.442274 6.315938 6.215361 6.795891 7.254992 4.265759 3.972453 5.325404 5.094242 8.441481 8.675139 2.386148 3.263795 8.548128 8.346166 10.536641 10.760734 0.000000 9.639771 10.658465 10.592528 9.290128 4.886744 2.639745 3.989125 4.458387 3.296293 3.854867 5.975774 2.741260 7.031391 8.255229 2.165301 3.426163 1.095833 3.919857 2.189530 3.451779 4.791238 3.507984 4.053713 5.470532 4.266635 2.953005 3.955464 4.740231 5.781399 6.597468 3.788421 3.059996 7.421893 6.750478 8.194197 8.865236 4.330572 0.000000 12.685064 14.096450 13.372600 11.961905 8.447129 5.869801 7.378758 8.346064 6.000991 7.156643 9.790055 4.730412 10.355623 11.802237 3.450150 2.178398 3.920200 1.096031 3.439525 2.179996 7.710441 7.459998 8.458790 9.274375 6.160770 5.248952 7.341460 7.357183 9.933662 10.514340 4.729882 5.197685 10.384502 9.831609 11.986532 12.508613 2.504841 5.015821 0.000000 11.377309 12.327073 12.463930 10.754324 7.154926 5.000606 6.000186 6.926218 5.300461 6.332810 8.138894 4.734202 9.017858 10.182483 3.448293 3.915690 2.176553 3.438238 1.096276 2.179698 6.523693 5.415245 6.470114 7.965870 6.171008 4.530313 6.428194 7.129539 7.802094 8.884553 5.583444 5.083509 9.486865 8.522550 9.991523 10.926240 5.013292 2.523856 4.346753 0.000000 12.789724 13.952616 13.740386 12.007488 8.661677 6.230074 7.440300 8.541201 6.382602 7.638930 9.819510 5.467143 10.504195 11.806408 3.941979 3.443908 3.445797 2.181513 2.183501 1.095913 7.803754 7.148013 8.337771 9.570385 6.929596 5.477700 7.779073 8.168390 9.675818 10.609651 5.934794 5.891633 10.792855 9.914312 11.757642 12.588069 4.348414 4.360560 2.514304 2.513765 0.000000 2.376182 0.999875 3.020560 3.136200 7.437529 10.197202 7.835821 8.617313 9.223316 9.893645 6.163254 11.564669 4.977759 3.666310 12.239683 13.193529 12.163090 14.014585 13.041866 13.946594 7.180103 8.033417 8.846228 8.577581 9.228073 9.679841 10.763567 9.923874 6.152825 6.341280 11.685442 12.220230 5.354787 5.080092 3.576900 3.823678 13.409883 11.536242 14.811826 13.141435 14.697652 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22N2O3S</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="5.412041"
                                 y3="-0.782919"
                                 z3="-0.281614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.633712"
                                 y3="-0.770011"
                                 z3="1.132626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.082421"
                                 y3="-0.078254"
                                 z3="-1.57548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.757318"
                                 y3="-2.25486"
                                 z3="-0.431137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.478352"
                                 y3="1.217943"
                                 z3="0.108192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.41624"
                                 y3="1.137885"
                                 z3="-0.086389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.270757"
                                 y3="-0.055247"
                                 z3="0.269177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.358616"
                                 y3="2.36511"
                                 z3="0.547604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.585171"
                                 y3="-0.010651"
                                 z3="-0.524438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.670572"
                                 y3="2.407378"
                                 z3="-0.252305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.804585"
                                 y3="1.203895"
                                 z3="0.761195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.742938"
                                 y3="1.171793"
                                 z3="-0.745664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.821009"
                                 y3="0.340883"
                                 z3="-0.033718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.195733"
                                 y3="0.407102"
                                 z3="0.626182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.666023"
                                 y3="0.038101"
                                 z3="-0.307782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.560685"
                                 y3="-0.5542"
                                 z3="-1.232396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.681304"
                                 y3="-0.404059"
                                 z3="1.039373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.463351"
                                 y3="-1.561872"
                                 z3="-0.820684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.577336"
                                 y3="-1.414524"
                                 z3="1.452509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.47474"
                                 y3="-1.995451"
                                 z3="0.524865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.341896"
                                 y3="-0.893563"
                                 z3="-0.106521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.5032"
                                 y3="-0.251077"
                                 z3="1.346682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.605625"
                                 y3="2.299889"
                                 z3="1.637366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.205534"
                                 y3="3.300994"
                                 z3="0.376104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.346467"
                                 y3="0.056356"
                                 z3="-1.615885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.150949"
                                 y3="-0.943639"
                                 z3="-0.354296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.297158"
                                 y3="3.24061"
                                 z3="0.118106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.425777"
                                 y3="2.606353"
                                 z3="-1.326452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.751514"
                                 y3="0.836434"
                                 z3="1.819473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.172742"
                                 y3="2.24759"
                                 z3="0.799549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.656054"
                                 y3="1.162343"
                                 z3="-1.862686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.211273"
                                 y3="2.140924"
                                 z3="-0.476738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.858807"
                                 y3="0.716912"
                                 z3="-1.071595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.482459"
                                 y3="-0.71065"
                                 z3="-0.067988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.218157"
                                 y3="0.027609"
                                 z3="1.660256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.707129"
                                 y3="1.37932"
                                 z3="0.546787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.550677"
                                 y3="-0.226874"
                                 z3="-2.280039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.975579"
                                 y3="0.049438"
                                 z3="1.744457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.149832"
                                 y3="-2.010387"
                                 z3="-1.547913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.578492"
                                 y3="-1.749177"
                                 z3="2.496457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.170555"
                                 y3="-2.778873"
                                 z3="0.84598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.449353"
                                 y3="-1.26916"
                                 z3="0.840513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H22N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.22639999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7241242 0.0831420 0.0792911</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= 14196 NPrTT= 70610 LenC2= 11287 LenP2D= 35037.</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= 252 RedAO= T EigKep= 1.03D-03 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42.</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">-1277.82912639358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.48974439464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.339381998942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.92703994875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437295554106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1276.67062245665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.256417492100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.26928117123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.598658714579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.38521468968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115933518455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.48155750212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096342812436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.49630482708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014747324967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51167762910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015372802017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51279163097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001114001868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51286481386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073182891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51287473082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009916961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266297657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000211754255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266389365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000917086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266132964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002564017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266456355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003233910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266490635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266491154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266491217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266491248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51266491252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1278.51266491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273115529643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.238802064910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066735623473e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212590 IEndB=      212590 NGot=   402653184 MDV=   402520991</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402520991 LenY=   402457046</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652508 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.73D+02 8.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.86D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.97D-01 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.45D-04 4.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.83D-08 2.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.83D-12 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.09D-15 4.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 with 129 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 203.46 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">257.204 20.150 178.629 6.976 -5.963 174.544</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.630 72.107 357.921 16.605 -25.471 391.509</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">PT4224.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T18:32:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-88.31620 -18.80607 -18.78658 -18.78628 -14.00152 -13.99538 -9.97279 -9.94342 -9.92780 -9.92779 -9.92749 -9.92450 -9.92441 -9.91924 -9.91293 -9.90585 -9.90485 -9.90452 -9.90398 -9.89922 -7.90705 -5.92671 -5.92605 -5.92374 -1.00265 -0.92165 -0.90022 -0.86800 -0.83338 -0.77391 -0.76159 -0.70264 -0.69636 -0.68148 -0.67149 -0.64149 -0.60432 -0.58725 -0.57365 -0.55134 -0.54364 -0.52241 -0.49744 -0.48437 -0.46732 -0.46430 -0.45832 -0.44523 -0.42913 -0.42080 -0.41539 -0.41327 -0.40991 -0.40526 -0.39490 -0.38322 -0.37381 -0.37293 -0.36785 -0.36624 -0.36278 -0.35284 -0.34134 -0.33385 -0.32236 -0.31506 -0.31177 -0.30710 -0.29794 -0.29576 -0.29013 -0.28838 -0.27830 -0.26120 -0.25901 -0.24829 -0.22452 -0.21833 -0.17802 -0.17275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.12516 -0.06845 -0.03775 -0.03645 -0.01647 0.01334 0.04209 0.06234 0.06988 0.07656 0.08270 0.09485 0.09519 0.10086 0.10603 0.11331 0.12007 0.12514 0.12789 0.12986 0.13308 0.14043 0.14248 0.14741 0.15281 0.15531 0.16400 0.16590 0.17334 0.17490 0.17811 0.18369 0.18679 0.19454 0.19906 0.20346 0.21377 0.21873 0.22307 0.22826 0.23451 0.24094 0.26226 0.26799 0.27151 0.27346 0.28300 0.28813 0.29513 0.30824 0.31833 0.32158 0.32726 0.33720 0.33758 0.34199 0.34842 0.35484 0.36662 0.37006 0.37191 0.37895 0.38417 0.39417 0.40017 0.40389 0.40885 0.41205 0.41685 0.42523 0.43900 0.44445 0.44747 0.46734 0.47003 0.48121 0.48994 0.50626 0.50689 0.52159 0.52738 0.54222 0.54654 0.57915 0.58300 0.59751 0.60109 0.61408 0.61694 0.62415 0.63295 0.66202 0.68245 0.70059 0.71187 0.71715 0.73633 0.74589 0.75485 0.76504 0.77789 0.79778 0.81983 0.82863 0.84774 0.85053 0.86557 0.88254 0.90065 0.90637 0.91444 0.92183 0.93080 0.93989 0.96141 0.96377 0.97832 0.98724 0.99067 1.00559 1.02786 1.03691 1.04937 1.05460 1.06567 1.07272 1.09527 1.12583 1.13376 1.15122 1.15833 1.15975 1.17079 1.18539 1.22449 1.23347 1.25967 1.27399 1.32000 1.33625 1.35189 1.37305 1.40582 1.49143 1.51447 1.53599 1.58397 1.60899 5.04095 5.05002 5.06170 7.23023 22.32935 22.46984 22.51546 22.53927 22.55813 22.57347 22.57810 22.60940 22.63057 22.64121 22.66748 22.66994 22.69175 22.77900 31.53339 31.54152 41.35457 41.39438 41.43578 191.44734</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">1.036507 -0.576809 -0.513076 -0.516962 -0.076277 -0.093474 -0.371994 -0.377039 -0.374326 -0.363672 -0.323625 -0.481295 -0.348538 -0.595008 0.448473 -0.446012 -0.381626 -0.221164 -0.228299 -0.245528 0.206812 0.192257 0.188477 0.206178 0.195928 0.229311 0.205969 0.186854 0.182338 0.210301 0.195029 0.220862 0.246840 0.248533 0.292095 0.288233 0.232129 0.264356 0.224970 0.224284 0.227534 0.380453</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">1.036507 -0.196355 -0.513076 -0.516962 -0.076277 -0.093474 0.027076 0.017616 0.050913 0.029151 0.069013 -0.065403 0.146835 -0.014680 0.448473 -0.213883 -0.117269 0.003805 -0.004015 -0.017994</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">-8.23613481e-01 9.99411781e-01 9.03740951e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57204218e+02 2.01496232e+01 1.78629209e+02 6.97629200e+00 -5.96308122e+00 1.74544456e+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">-19.3904 -6.5052 -3.5788 -0.0010 -0.0007 -0.0006 12.4664 13.8176 21.2992</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">10.1202 13.7364 20.7729 35.4763 38.9313 53.7687 65.9411 88.4335 115.6500 149.3341 159.2287 175.3384 202.4087 224.1287 238.2587 247.0445 272.8364 277.5475 298.3547 311.7837 325.4793 335.1899 372.2513 395.6217 406.2841 433.1330 456.9777 475.5767 500.2114 550.0599 581.4686 601.0471 616.7556 631.7050 705.4677 739.8177 764.3649 767.3338 793.8627 808.9666 839.5344 843.9239 848.2330 861.0395 912.7223 931.6696 950.6194 983.4819 989.3419 991.8096 1000.4822 1002.9914 1017.4861 1024.1931 1027.0368 1041.9246 1054.6801 1064.5042 1070.0157 1077.0427 1096.0512 1126.4788 1133.7148 1139.6365 1149.1185 1169.7873 1180.6452 1188.3580 1199.3310 1213.1089 1232.9743 1244.8557 1262.6396 1277.8504 1284.4399 1299.3338 1305.7995 1312.8850 1323.4679 1336.7512 1340.3314 1361.3584 1369.0300 1379.4818 1392.0515 1395.6657 1417.2795 1440.2879 1451.7168 1453.1852 1460.2017 1462.7813 1472.0903 1474.1850 1483.4808 1486.7349 1594.4502 1615.1398 2839.5359 2846.2631 2855.0304 2865.3248 2869.3901 2880.3836 2982.5828 3010.4007 3016.6983 3026.3252 3031.1518 3046.8365 3051.5288 3053.9655 3080.8585 3112.5489 3122.5709 3135.8809 3144.7312 3147.0942 3161.5563 3500.6297</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.8271 5.9247 5.0793 4.2286 3.9778 3.6567 2.9537 2.9205 3.7469 6.0635 4.1350 1.8017 4.0825 2.9830 2.1747 2.3271 2.7255 3.3903 4.9190 2.8528 4.6661 2.4364 7.0211 2.0390 2.8536 3.8969 3.2130 3.1777 3.8836 11.8588 4.4074 4.5948 6.0920 2.3693 2.2282 1.6029 3.1263 1.1559 2.9543 3.8143 1.6024 4.4405 1.6262 1.2490 1.4776 1.9938 3.8727 1.3950 3.5874 2.1056 2.3994 1.6195 2.3160 1.6907 1.9407 2.5525 1.8514 2.1850 1.7757 1.6207 1.9358 1.9953 2.7238 2.8400 2.3293 1.0619 1.1109 1.3741 1.2018 2.4350 1.2741 1.3165 1.3167 1.3009 1.3463 1.2018 1.2996 1.3726 1.3037 1.2836 1.3556 1.4076 1.4517 2.8085 1.5126 1.8478 1.1028 2.0541 1.0857 1.0948 1.0946 1.1066 1.1288 1.1074 2.1017 1.0946 6.1693 6.1378 1.0705 1.0705 1.0713 1.0701 1.0702 1.0679 1.0864 1.0778 1.0691 1.0908 1.0876 1.0902 1.0867 1.0566 1.1041 1.0870 1.0862 1.0914 1.1104 1.0955 1.1014 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0007 0.0013 0.0031 0.0036 0.0062 0.0076 0.0135 0.0295 0.0797 0.0618 0.0326 0.0985 0.0883 0.0727 0.0837 0.1195 0.1539 0.2580 0.1634 0.2912 0.1613 0.5732 0.1880 0.2775 0.4307 0.3953 0.4235 0.5725 2.1140 0.8780 0.9780 1.3653 0.5571 0.6534 0.5169 1.0762 0.4010 1.0970 1.4707 0.6654 1.8633 0.6894 0.5456 0.7253 1.0197 2.0620 0.7950 2.0688 1.2204 1.4151 0.9599 1.4127 1.0449 1.2061 1.6326 1.2134 1.4588 1.1978 1.1077 1.3702 1.4918 2.0627 2.1732 1.8122 0.8562 0.9124 1.1433 1.0185 2.1113 1.1412 1.2020 1.2368 1.2516 1.3086 1.1954 1.3056 1.3940 1.3454 1.3514 1.4349 1.5370 1.6031 3.1488 1.7270 2.1207 1.3051 2.5106 1.3481 1.3621 1.3751 1.3951 1.4412 1.4179 2.7251 1.4255 9.2407 9.4338 5.0855 5.1096 5.1447 5.1763 5.1914 5.2203 5.6942 5.7550 5.7325 5.8863 5.8878 5.9627 5.9622 5.8061 6.1742 6.2048 6.2397 6.3232 6.4700 6.3926 6.4863 7.7000</array>
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                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.22639999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22N2O3S/c17-20(18,19)12-4-7-15-8-10-16(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,17H,4,7-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,16,17,11,7,8,9,10,14,12,15,5,6,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(18,19)/CRV:1.3,2.3,3.3,5.3,6.3,14.3,18.1,19.1/rA:42SOO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s5;s6s7;s6s8;s5;s6;s11;s1s13;s12;s15;s15;s16;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
