<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284283</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.41007"
                        y3="0.64605"
                        z3="0.66893"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.06011"
                        y3="0.6017"
                        z3="-1.99353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.22069"
                        y3="0.38101"
                        z3="-0.6327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.08393"
                        y3="-0.04849"
                        z3="-1.4144"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.72736"
                        y3="-1.96573"
                        z3="0.96345"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.18304"
                        y3="-0.69927"
                        z3="-0.15697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.26401"
                        y3="2.17136"
                        z3="-1.47607"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.64209"
                        y3="-0.40442"
                        z3="-0.59383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.77354"
                        y3="1.39945"
                        z3="-0.26749"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.66144"
                        y3="1.2761"
                        z3="-2.54861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52505"
                        y3="-1.12475"
                        z3="0.1114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00584"
                        y3="-1.48912"
                        z3="0.10765"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.27358"
                        y3="-0.89255"
                        z3="-0.09523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0604"
                        y3="-2.78471"
                        z3="0.63595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.46111"
                        y3="1.05271"
                        z3="-0.98276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.44773"
                        y3="-1.57341"
                        z3="0.22884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.20741"
                        y3="1.54882"
                        z3="0.22437"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.11823"
                        y3="-3.46541"
                        z3="0.96156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.36114"
                        y3="-2.86516"
                        z3="0.76049"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.53321"
                        y3="1.79588"
                        z3="1.42746"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5856"
                        y3="1.79159"
                        z3="0.12954"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.23628"
                        y3="2.28082"
                        z3="2.53352"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.28215"
                        y3="2.28192"
                        z3="1.23728"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.60989"
                        y3="2.52592"
                        z3="2.43973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.52344"
                        y3="2.93826"
                        z3="-1.15691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.10707"
                        y3="2.75017"
                        z3="-1.91468"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3787"
                        y3="-1.16255"
                        z3="-0.96378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.50694"
                        y3="0.62393"
                        z3="-0.55715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.28929"
                        y3="2.07289"
                        z3="0.44786"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43822"
                        y3="1.85177"
                        z3="-3.4677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.34741"
                        y3="0.46491"
                        z3="-2.84455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.03037"
                        y3="-3.26417"
                        z3="0.8150"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.06301"
                        y3="0.38785"
                        z3="-1.62766"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.06213"
                        y3="1.89657"
                        z3="-1.58601"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.42096"
                        y3="-1.10696"
                        z3="0.09439"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.05577"
                        y3="-4.46971"
                        z3="1.37782"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.27502"
                        y3="-3.39915"
                        z3="1.02037"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.46116"
                        y3="1.59827"
                        z3="1.49532"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.11616"
                        y3="1.60285"
                        z3="-0.80145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.59966"
                        y3="0.84224"
                        z3="-1.19332"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.71098"
                        y3="2.46743"
                        z3="3.46955"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.35168"
                        y3="2.47282"
                        z3="1.16395"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.15589"
                        y3="2.90539"
                        z3="3.30167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C18H19NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.32749999999976</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/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30327.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=000284283.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">000284283</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 9 8 10 13 15 6 40 11 11 12 9 10 25 26 11 27 28 29 30 31 13 14 16 18 32 17 33 34 19 35 20 21 19 36 37 22 38 23 39 24 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8132 1.8176 1.8194 1.8241 1.3833 1.4534 1.4193 1.0377 1.2142 1.4332 1.4421 1.5219 1.5215 1.1129 1.1127 1.5047 1.1199 1.106 1.1096 1.1072 1.1028 1.4262 1.4002 1.3954 1.3995 1.0967 1.5034 1.1046 1.1114 1.3996 1.0876 1.4011 1.4026 1.3948 1.0889 1.0899 1.3974 1.0922 1.3974 1.088 1.3985 1.0895 1.3991 1.0889 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 13 6 4 4 11 9 9 9 10 10 25 1 1 1 2 2 11 1 1 1 7 7 28 2 2 2 7 7 30 5 5 6 6 6 13 3 3 12 12 12 18 3 3 3 17 17 33 13 13 19 15 15 20 14 14 19 16 16 18 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 10 15 40 11 12 12 10 25 26 25 26 26 2 11 27 11 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 8 8 13 14 14 12 16 16 18 32 32 17 33 34 33 34 34 19 35 35 20 21 21 19 36 36 18 37 37 22 38 38 23 39 39 24 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">101.4826 99.0764 119.1064 103.7343 111.5553 110.8974 124.5696 113.2007 110.1561 108.8566 110.1275 109.1639 104.9977 110.5407 105.3889 110.0995 112.8208 109.306 108.6052 111.6063 109.982 105.5512 111.6961 111.0847 106.6307 110.5312 105.5362 110.8413 111.0425 112.0641 106.5636 119.5418 122.4668 117.7275 118.4954 122.9702 118.4034 113.9591 124.8621 121.1781 120.3325 120.0373 119.6196 112.5062 109.1164 100.0936 113.3839 111.3136 109.616 119.111 120.9962 119.8792 120.5828 119.3794 120.0235 120.5046 119.2897 120.2054 120.4693 119.4004 120.13 119.9169 119.5883 120.4924 119.7964 120.4615 119.742 120.1262 119.7942 120.0797 120.1989 119.8499 119.9511 119.9372 120.0422 120.0205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">9 9 9 8 8 8 10 10 10 8 8 8 15 15 13 13 13 40 40 4 4 12 12 4 4 11 11 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 1 1 2 2 27 27 6 6 14 14 6 6 13 13 3 3 12 12 12 12 32 32 3 3 33 33 34 34 13 13 35 35 15 15 21 21 15 15 20 20 14 14 36 36 17 17 38 38 17 17 39 39 20 20 41 41 21 21 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">8 8 8 9 9 9 8 8 8 10 10 10 13 13 15 15 15 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">2 11 27 7 28 29 1 11 27 7 30 31 12 16 17 33 34 11 12 5 8 5 8 13 14 13 14 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 5 6 5 6 5 6 3 16 3 16 18 32 18 32 19 35 19 35 19 36 19 36 20 21 20 21 20 21 18 37 18 37 22 38 22 38 23 39 23 39 16 37 16 37 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-60.2423 177.5686 60.6265 58.6296 -65.9189 179.4171 62.3275 -179.9544 -59.0122 -64.4439 175.419 60.4303 175.2504 -4.4627 74.6745 -52.0733 -167.0716 -128.6848 87.8155 -162.0566 23.6979 -24.4993 161.2551 -47.8818 136.351 174.3282 -1.4389 -67.8003 55.7832 174.6993 55.9888 179.5723 -61.5115 170.6125 -65.804 53.1122 71.4782 -171.7442 -52.6974 -52.3266 64.451 -176.5022 -167.1074 -50.3299 68.7169 -68.3235 105.7421 170.9698 -14.9647 49.6292 -136.3053 4.6541 -175.621 -179.3827 0.3421 175.3689 -3.4407 -0.4019 -179.2116 179.6111 -1.7316 -0.0824 178.5748 0.2092 -179.5795 179.0239 -0.7649 23.2456 -158.13 147.6736 -33.7021 -88.1798 90.4446 -0.1208 179.6679 -178.7933 0.9954 178.794 -1.7738 0.1785 179.6107 -178.5383 1.3284 0.0939 179.9605 0.0596 -179.7276 179.8464 0.0592 -0.3074 179.6898 -179.7345 0.2627 -0.2383 179.863 179.8941 -0.0047 0.1637 -179.8894 -179.8335 0.1134 0.1102 -179.8368 -179.9912 0.0618</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 90659 LenC2= 14932 LenP2D= 45075.</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= 294 RedAO= T EigKep= 5.38D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 24 out of a maximum of 236</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="123">0.00069 0.00368 0.00681 0.00738 0.00799 0.01007 0.01199 0.01380 0.01437 0.01615 0.01673 0.01771 0.02031 0.02051 0.02086 0.02091 0.02101 0.02106 0.02107 0.02110 0.02113 0.02115 0.02116 0.02118 0.02127 0.02146 0.02159 0.02286 0.03182 0.03872 0.04086 0.04503 0.04557 0.04862 0.05578 0.05641 0.05998 0.06341 0.06584 0.07309 0.08552 0.08757 0.09719 0.10617 0.11507 0.11741 0.11985 0.12232 0.13322 0.14184 0.15672 0.15919 0.15986 0.15993 0.15995 0.15999 0.16002 0.16019 0.16059 0.16330 0.16475 0.19240 0.19882 0.21535 0.21994 0.21997 0.22080 0.22594 0.22937 0.23449 0.23833 0.24130 0.24500 0.24591 0.24895 0.25065 0.25389 0.25525 0.27134 0.29617 0.29800 0.30242 0.31661 0.32051 0.32307 0.32318 0.32464 0.32632 0.32878 0.32945 0.33066 0.33240 0.33396 0.34119 0.34543 0.34821 0.34876 0.34938 0.34958 0.34981 0.35012 0.35058 0.36697 0.37576 0.39489 0.40629 0.41495 0.41723 0.41806 0.42932 0.43752 0.45024 0.45320 0.45605 0.45756 0.45900 0.46165 0.46451 0.47172 0.48094 0.50430 0.59845 0.91311</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33529819D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041011 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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</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">0.000012 0.000002 0.001780 0.000410</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.760300e-09</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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">8 9 8 10 13 15 6 40 11 11 12 9 10 25 26 11 27 28 29 30 31 13 14 16 18 32 17 33 34 19 35 20 21 19 36 37 22 38 23 39 24 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9058 1.8989 1.8903 1.8981 1.4161 1.4826 1.4527 1.009 1.2685 1.3903 1.4296 1.5413 1.5416 1.1057 1.1111 1.5293 1.1022 1.1056 1.1032 1.1032 1.1058 1.4266 1.4113 1.4088 1.4122 1.092 1.5191 1.107 1.104 1.4143 1.093 1.4181 1.4156 1.4122 1.0945 1.0951 1.4112 1.0963 1.4139 1.0978 1.4154 1.0954 1.4134 1.0956 1.0956</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 13 6 4 4 11 9 9 9 10 10 25 1 1 1 2 2 11 1 1 1 7 7 28 2 2 2 7 7 30 5 5 6 6 6 13 3 3 12 12 12 18 3 3 3 17 17 33 13 13 19 15 15 20 14 14 19 16 16 18 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 10 15 40 11 12 12 10 25 26 25 26 26 2 11 27 11 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 8 8 13 14 14 12 16 16 18 32 32 17 33 34 33 34 34 19 35 35 20 21 21 19 36 36 18 37 37 22 38 38 23 39 39 24 41 41 24 42 42 23 43 43</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">9 9 9 8 8 8 10 10 10 8 8 8 15 15 13 13 13 40 40 4 4 12 12 4 4 11 11 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 1 1 2 2 27 27 6 6 14 14 6 6 13 13 3 3 12 12 12 12 32 32 3 3 33 33 34 34 13 13 35 35 15 15 21 21 15 15 20 20 14 14 36 36 17 17 38 38 17 17 39 39 20 20 41 41 21 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">8 8 8 9 9 9 8 8 8 10 10 10 13 13 15 15 15 6 6 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">2 11 27 7 28 29 1 11 27 7 30 31 12 16 17 33 34 11 12 5 8 5 8 13 14 13 14 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 5 6 5 6 5 6 3 16 3 16 18 32 18 32 19 35 19 35 19 36 19 36 20 21 20 21 20 21 18 37 18 37 22 38 22 38 23 39 23 39 16 37 16 37 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-66.1806 162.4674 49.2852 59.9449 -63.9506 -179.1303 67.2353 -163.5259 -48.0772 -62.7162 176.811 61.4018 -165.6773 14.6884 69.4715 -56.2206 -170.8968 -120.946 63.3493 -167.9224 15.2566 7.2871 -169.5339 -49.9437 131.3748 134.8076 -43.8739 -67.111 54.6782 175.6862 56.4278 178.217 -60.7749 172.7766 -65.4342 55.5739 68.6128 -174.6109 -53.6447 -55.0351 61.7412 -177.2926 -171.4787 -54.7024 66.2638 -115.7993 61.0637 114.2612 -68.8759 -1.9435 174.9194 0.8921 -179.4568 179.6143 -0.7346 178.7104 0.2436 0.0536 -178.4132 -179.5764 -1.4464 0.8085 178.9384 0.542 -179.4303 178.9743 -0.9981 42.0079 -140.194 166.6807 -15.5212 -72.2211 105.577 -0.2088 179.261 -178.3602 1.1096 177.8607 -3.0522 0.0449 179.132 -177.297 2.5776 0.5202 -179.6052 -0.4678 -179.9324 179.5044 0.0397 -0.5203 179.4368 -179.6028 0.3542 -0.6105 179.9268 179.5147 0.052 0.4309 -179.8988 -179.526 0.1443 0.1331 -179.5373 179.5947</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.410075"
                                 y3="0.646053"
                                 z3="0.668931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.060109"
                                 y3="0.601703"
                                 z3="-1.993529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.220691"
                                 y3="0.381011"
                                 z3="-0.632703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.083932"
                                 y3="-0.04849"
                                 z3="-1.414399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.727359"
                                 y3="-1.965733"
                                 z3="0.963453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.183036"
                                 y3="-0.699268"
                                 z3="-0.156968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.264009"
                                 y3="2.17136"
                                 z3="-1.476069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.64209"
                                 y3="-0.404423"
                                 z3="-0.593828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.773543"
                                 y3="1.399449"
                                 z3="-0.26749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.661438"
                                 y3="1.276095"
                                 z3="-2.548605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.525054"
                                 y3="-1.124747"
                                 z3="0.111404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.005839"
                                 y3="-1.489124"
                                 z3="0.107647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.273577"
                                 y3="-0.892545"
                                 z3="-0.095232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.060399"
                                 y3="-2.784711"
                                 z3="0.635951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.461107"
                                 y3="1.052707"
                                 z3="-0.982758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.447728"
                                 y3="-1.573409"
                                 z3="0.228843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.20741"
                                 y3="1.548815"
                                 z3="0.224369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.118226"
                                 y3="-3.465412"
                                 z3="0.961556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.361142"
                                 y3="-2.865159"
                                 z3="0.76049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.533211"
                                 y3="1.795879"
                                 z3="1.427458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.585604"
                                 y3="1.791593"
                                 z3="0.129535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.236278"
                                 y3="2.280818"
                                 z3="2.533524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.282152"
                                 y3="2.281919"
                                 z3="1.237276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.609891"
                                 y3="2.525917"
                                 z3="2.43973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.52344"
                                 y3="2.938259"
                                 z3="-1.156907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.107074"
                                 y3="2.750171"
                                 z3="-1.914684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.378698"
                                 y3="-1.162551"
                                 z3="-0.963778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.506937"
                                 y3="0.623933"
                                 z3="-0.557149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.289288"
                                 y3="2.072895"
                                 z3="0.447863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.438223"
                                 y3="1.851766"
                                 z3="-3.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.347408"
                                 y3="0.464907"
                                 z3="-2.844547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.030373"
                                 y3="-3.264167"
                                 z3="0.814998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.063006"
                                 y3="0.387846"
                                 z3="-1.627661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.062129"
                                 y3="1.896565"
                                 z3="-1.586013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.420964"
                                 y3="-1.106959"
                                 z3="0.094387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.05577"
                                 y3="-4.469715"
                                 z3="1.377817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.275022"
                                 y3="-3.399151"
                                 z3="1.020366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.461156"
                                 y3="1.598274"
                                 z3="1.49532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.116163"
                                 y3="1.602849"
                                 z3="-0.801446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.59966"
                                 y3="0.842241"
                                 z3="-1.193324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.710981"
                                 y3="2.467432"
                                 z3="3.469548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.351681"
                                 y3="2.472821"
                                 z3="1.16395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.155891"
                                 y3="2.905386"
                                 z3="3.301673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.32749999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3523120 0.1095608 0.0965647</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.06335 -0.04940 -0.04726 -0.03323 -0.02964 0.01069 0.02139 0.04471 0.04944 0.06178 0.07285 0.08054 0.08438 0.08745 0.09555 0.10037 0.10215 0.10748 0.11873 0.12655 0.13167 0.13355 0.13627 0.13942 0.14269 0.14831 0.15106 0.15603 0.16170 0.16492 0.17002 0.17292 0.18364 0.18874 0.19571 0.20356 0.21078 0.21243 0.22246 0.22621 0.22979 0.24519 0.25288 0.25795 0.26025 0.26583 0.26862 0.27442 0.27756 0.28247 0.28526 0.29019 0.29254 0.29685 0.30160 0.30414 0.31813 0.32274 0.32318 0.33664 0.33857 0.35007 0.35282 0.35609 0.35689 0.36480 0.36902 0.37058 0.37607 0.38068 0.38633 0.39418 0.39671 0.39750 0.40343 0.40609 0.41445 0.41918 0.42381 0.42669 0.43383 0.44114 0.44234 0.44843 0.45725 0.46446 0.47175 0.48462 0.48594 0.50032 0.50454 0.52317 0.53780 0.54098 0.54192 0.56030 0.58431 0.58965 0.59545 0.60620 0.61187 0.61418 0.63183 0.63271 0.63945 0.64544 0.65690 0.65969 0.67340 0.68024 0.68961 0.70882 0.72088 0.72559 0.73548 0.76383 0.78124 0.79286 0.81410 0.83530 0.84602 0.85876 0.87235 0.89181 0.90384 0.90671 0.91852 0.92633 0.93493 0.93722 0.95578 0.95698 0.96559 0.96745 0.98720 0.99334 1.01066 1.02267 1.02327 1.03259 1.04826 1.05603 1.06669 1.08214 1.09864 1.10444 1.11965 1.12604 1.13457 1.15101 1.18192 1.19883 1.23637 1.25263 1.27340 1.30294 1.30947 1.31548 1.33650 1.34959 1.38225 1.46071 1.50073 1.51044 1.69306 1.70583 1.82791 5.15030 5.15508 5.19436 5.23072 5.28616 5.36051 7.35979 7.52887 22.28135 22.31068 22.42362 22.51047 22.51571 22.54905 22.55022 22.57987 22.59521 22.61432 22.63319 22.65294 22.67022 22.67072 22.67963 22.69976 22.78508 22.79510 31.48338 41.48949 41.54674 41.57206 191.59630 191.79629</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1017 2.6329 -1.6321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.3188 -150.6316 -156.2864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5047 -8.8296 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7601 -5.5526 -11.2075 5.5047 -8.8296 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-183.6894 -111.2650 17.4039 -65.4896 35.8222 -44.8826 -91.8418 4.9514 9.1678 -0.9086</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9763.0681 -2909.0364 -1692.3841 197.5101 831.2719 247.3072 -22.6247 1051.5485 91.1101 -2219.5085 -2063.2899 -728.1126 89.2559 281.1044 5.7131</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="2.55875"
                                 y3="1.724912"
                                 z3="-0.335018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.089895"
                                 y3="-0.480336"
                                 z3="-2.000752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.353843"
                                 y3="0.190596"
                                 z3="-1.116513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.00476"
                                 y3="-0.492523"
                                 z3="-2.033915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.2624"
                                 y3="-1.754731"
                                 z3="1.095455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.9626"
                                 y3="-1.113308"
                                 z3="-0.72116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.121573"
                                 y3="2.173065"
                                 z3="-1.588032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.205473"
                                 y3="-0.067203"
                                 z3="-0.381977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.28016"
                                 y3="2.526415"
                                 z3="-0.345955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.546177"
                                 y3="0.693943"
                                 z3="-1.679555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.121742"
                                 y3="-1.058368"
                                 z3="0.04453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.243937"
                                 y3="-1.803637"
                                 z3="-0.387076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.478068"
                                 y3="-1.115529"
                                 z3="-0.583733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.25032"
                                 y3="-3.109982"
                                 z3="0.147086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.510966"
                                 y3="1.116272"
                                 z3="-1.069665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.70098"
                                 y3="-1.73708"
                                 z3="-0.262933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.841156"
                                 y3="1.577313"
                                 z3="0.33959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.474987"
                                 y3="-3.728126"
                                 z3="0.482229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.693599"
                                 y3="-3.045796"
                                 z3="0.273123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.802863"
                                 y3="1.932162"
                                 z3="1.237989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.189889"
                                 y3="1.700671"
                                 z3="0.751611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.115138"
                                 y3="2.402939"
                                 z3="2.531199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.502814"
                                 y3="2.183605"
                                 z3="2.043056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.464988"
                                 y3="2.534424"
                                 z3="2.93604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.568387"
                                 y3="2.453911"
                                 z3="-2.503307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.043413"
                                 y3="2.792561"
                                 z3="-1.556226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.970763"
                                 y3="-0.131117"
                                 z3="0.408647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.792988"
                                 y3="2.228411"
                                 z3="0.58703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.07725"
                                 y3="3.609966"
                                 z3="-0.304322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.221893"
                                 y3="0.533514"
                                 z3="-2.536727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.061662"
                                 y3="0.361351"
                                 z3="-0.759476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.702429"
                                 y3="-3.615671"
                                 z3="0.317121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.385114"
                                 y3="0.654783"
                                 z3="-1.567912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.162793"
                                 y3="1.956609"
                                 z3="-1.695312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.649531"
                                 y3="-1.210246"
                                 z3="-0.394553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.473758"
                                 y3="-4.737691"
                                 z3="0.904861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.644298"
                                 y3="-3.522994"
                                 z3="0.53339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.756674"
                                 y3="1.824759"
                                 z3="0.928311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.99921"
                                 y3="1.421856"
                                 z3="0.064242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.27204"
                                 y3="0.198624"
                                 z3="-1.975408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.307089"
                                 y3="2.666177"
                                 z3="3.222398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.549606"
                                 y3="2.276839"
                                 z3="2.352822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.704532"
                                 y3="2.901758"
                                 z3="3.940095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.32749999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.159461 0.000000 4.274722 5.555746 0.000000 3.196585 3.085337 2.621314 0.000000 3.773857 3.814487 4.664152 3.601080 0.000000 3.279069 3.437729 2.687449 1.452748 2.324003 0.000000 2.887723 2.876671 6.788485 4.924665 5.550095 5.371105 0.000000 1.905816 1.890320 4.625297 2.784409 2.433094 2.497971 3.185091 0.000000 1.898889 3.437310 6.147504 4.763553 4.947447 4.939085 1.541293 2.807686 0.000000 3.434443 1.898120 6.941229 4.707202 4.947714 5.019348 1.541580 2.782435 2.596004 0.000000 2.842830 2.896709 3.871386 2.426471 1.268522 1.390291 4.701745 1.529310 4.202608 4.215426 0.000000 4.506487 4.810111 2.396025 2.447517 2.912390 1.429650 6.785658 3.861821 6.262467 6.436912 2.517568 0.000000 4.942253 5.780451 1.416068 2.942039 4.149621 2.444535 7.441688 4.803671 6.817440 7.335873 3.654670 1.426621 0.000000 5.612442 5.510509 3.702467 3.630851 3.008300 2.492335 7.731653 4.634751 7.248263 7.169787 3.137884 1.411349 2.453428 0.000000 5.158699 6.854739 1.482567 3.984762 5.976238 4.142239 7.722769 5.878027 6.973640 8.091223 5.237602 3.759151 2.506779 4.944919 0.000000 6.297250 7.121475 2.501862 4.291597 5.145938 3.744448 8.845195 6.139125 8.180502 8.713914 4.879942 2.461078 1.408813 2.838787 2.971286 0.000000 5.443884 7.599381 2.501064 4.970796 6.141672 4.778409 8.214359 6.307679 7.216918 8.672061 5.627098 4.324861 3.156253 5.359126 1.519074 3.371630 0.000000 6.831878 6.905160 4.234033 4.790537 4.270643 3.771902 9.089810 6.004658 8.539724 8.574657 4.500627 2.444347 2.821692 1.412173 5.191321 2.454096 5.480369 0.000000 7.121563 7.600518 3.768325 5.051681 5.187003 4.253340 9.580048 6.640800 8.947967 9.257025 5.214368 2.824830 2.436730 2.447370 4.377128 1.414266 4.625941 1.412202 0.000000 4.641225 7.143821 2.962828 4.946433 5.489978 4.556417 7.482796 5.630736 6.313889 8.003352 5.076430 4.362028 3.565471 5.387363 2.548010 4.064815 1.418129 5.719924 5.148247 0.000000 6.835604 8.993727 3.716635 6.289168 7.327351 6.052741 9.612514 7.687769 8.580690 10.085389 6.924518 5.398826 4.131356 6.247243 2.545065 3.881273 1.415648 6.075779 4.999678 2.447048 0.000000 5.524505 8.206966 4.333571 6.241613 6.205677 5.693356 8.330120 6.549588 7.013780 8.907686 6.009603 5.450964 4.742181 6.289185 3.844271 5.028931 2.451919 6.496001 5.926402 1.411219 2.822181 0.000000 7.465341 9.863245 4.885794 7.356407 7.885211 6.955665 10.286580 8.388362 9.108541 10.819388 7.641285 6.319943 5.189739 7.049856 3.846517 4.892439 2.455706 6.822937 5.809695 2.828620 1.413852 2.446913 0.000000 6.902214 9.515091 5.135528 7.337677 7.388341 6.803279 9.712201 7.891309 8.411830 10.290393 7.244345 6.343268 5.445990 7.069065 4.355111 5.391000 2.836685 7.014330 6.230973 2.451277 2.447929 1.415373 1.413356 0.000000 3.044923 3.015182 6.489885 4.647714 5.998444 5.376132 1.105721 3.565612 2.177728 2.175346 4.981330 6.764881 7.279099 7.823134 7.345873 8.684894 7.984473 9.146222 9.523223 7.406912 9.373861 8.367697 10.150328 9.701964 0.000000 3.843709 3.837407 7.853850 6.033903 6.481153 6.462802 1.111114 4.196548 2.155145 2.160243 5.724647 7.875451 8.531798 8.795019 8.730640 9.932506 9.165507 10.158789 10.666223 8.373289 10.546981 9.133499 11.160132 10.519353 1.785314 0.000000 2.447787 2.437488 5.548067 3.859261 2.454859 3.360090 3.258887 1.102198 2.779860 2.742852 2.100299 4.603716 5.625268 5.172968 6.764185 6.895092 7.023229 6.526874 7.275125 6.187058 8.370742 6.925667 8.934805 8.293565 3.939416 4.087113 0.000000 2.468907 3.811596 6.696139 5.350094 4.746345 5.248840 2.200437 2.954492 1.105559 2.838889 4.269986 6.525098 7.202691 7.357102 7.571607 8.520981 7.665853 8.647475 9.163230 6.634513 8.999871 7.178611 9.409248 8.591022 3.106683 2.544676 2.505044 0.000000 2.420787 4.428160 6.469043 5.409446 5.833783 5.673104 2.191622 3.779894 1.103172 3.542909 5.073367 6.927237 7.298625 8.005581 7.085820 8.633483 7.239519 9.235453 9.511940 6.306305 8.550205 6.916847 9.009006 8.279016 2.532433 2.470063 3.809903 1.793177 0.000000 4.436843 2.420863 7.715334 5.340792 5.840068 5.802454 2.190629 3.755342 3.541393 1.103211 5.099825 7.203488 8.113133 7.897307 8.874385 9.483850 9.565646 9.301486 10.009631 8.977829 10.980922 9.934018 11.777799 11.304446 2.534388 2.469116 3.766238 3.830444 4.364365 0.000000 3.782837 2.477311 7.426059 5.284464 4.727892 5.308156 2.202857 2.912727 2.834122 1.105842 4.264387 6.677307 7.685024 7.260380 8.611392 9.024072 9.052441 8.664106 9.451429 8.264870 10.448515 9.047469 11.080747 10.446825 3.106384 2.558501 2.445178 2.628407 3.833869 1.792745 0.000000 5.691489 5.165054 4.557547 3.920820 2.549983 2.721680 7.527809 4.398363 7.138981 6.783907 2.937440 2.162168 3.437560 1.091954 5.885607 3.930492 6.286859 2.186561 3.443791 6.156536 7.237890 7.004606 7.981542 7.877168 7.729184 8.549911 4.778337 7.138545 7.999090 7.471591 6.759967 0.000000 6.163987 7.573085 2.131969 4.561191 6.692810 4.769251 8.641141 6.735247 7.984524 8.932075 5.988349 4.159952 2.781985 5.190531 1.106958 2.809274 2.187582 5.202072 4.190691 3.465298 2.668657 4.633746 4.077455 4.881087 8.207924 9.667852 7.657242 8.602409 8.125063 9.656496 9.485845 6.204687 0.000000 4.919050 6.717745 2.026872 4.018245 6.414418 4.487922 7.288371 5.885486 6.607351 7.811709 5.520360 4.419609 3.338036 5.720344 1.104004 3.998086 2.178272 6.126253 5.401903 2.955402 3.187799 4.250280 4.416178 4.845514 6.797716 8.249847 6.812177 7.325698 6.603528 8.546118 8.429846 6.581010 1.790266 0.000000 6.867420 7.937970 2.784559 4.986488 6.121072 4.624698 9.476469 6.949662 8.766128 9.478303 5.789945 3.456912 2.181746 3.931540 2.676714 1.092990 2.993815 3.440510 2.174590 3.993758 3.174762 4.895865 4.264769 5.014924 9.241595 10.551072 7.738122 9.168642 9.107455 10.250592 9.844306 5.023157 2.219239 3.732471 0.000000 7.717750 7.584318 5.328072 5.727207 4.784689 4.660036 9.872763 6.735326 9.350901 9.244530 5.215861 3.433691 3.916120 2.172662 6.264458 3.445792 6.486030 1.094460 2.179361 6.686271 6.989518 7.351527 7.640354 7.808607 9.992110 10.921058 7.149095 9.375484 10.097484 9.942493 9.249476 2.517966 6.232710 7.214522 4.343424 0.000000 8.171442 8.688923 4.664667 6.114617 6.191264 5.348270 10.667053 7.726562 10.008278 10.351064 6.289720 3.919936 3.425844 3.440770 5.037561 2.171052 5.166791 2.179588 1.095119 5.800523 5.256611 6.437877 5.965016 6.518987 10.601562 11.751786 8.337239 10.211235 10.545292 11.100568 10.534007 4.353090 4.683639 6.098198 2.491969 2.514900 0.000000 3.549367 6.114090 2.684848 4.152978 4.685669 3.782710 6.403678 4.582029 5.242688 6.914163 4.168785 3.893380 3.384078 5.021791 2.751619 4.229195 2.180112 5.616894 5.282354 1.096334 3.439998 2.179212 3.924919 3.445224 6.366169 7.304160 5.142389 5.574778 5.298412 7.897734 7.174949 5.665759 3.809025 2.979590 4.396573 6.601554 6.090386 0.000000 7.574564 9.512852 4.024784 6.641894 7.992815 6.525879 10.282245 8.350643 9.353877 10.713350 7.540548 5.763690 4.388238 6.564783 2.751452 3.920176 2.181096 6.254372 5.031838 3.443069 1.097822 3.919983 2.177699 3.440765 9.959737 11.244744 9.109926 9.839257 9.343757 11.552807 11.142086 7.612445 2.420254 3.380422 2.993341 7.146711 5.148537 4.348340 0.000000 3.201482 3.877841 1.838820 1.008953 4.148172 1.941952 5.250377 3.348839 4.913121 5.305601 3.013566 2.607313 2.593575 3.965440 3.067176 3.939336 4.117280 4.950903 4.937324 4.199559 5.440734 5.555820 6.548850 6.598762 4.880942 6.341370 4.412823 5.578987 5.376747 5.985649 5.918167 4.470993 3.707952 3.016186 4.456763 5.975865 5.956695 3.483412 5.782953 0.000000 5.337218 8.143051 4.995682 6.553690 6.067089 5.915036 8.044320 6.389531 6.630990 8.653676 5.977288 5.842760 5.368163 6.628599 4.719463 5.786116 3.442320 6.958723 6.576266 2.173120 3.917592 1.095442 3.440404 2.180800 8.206703 8.768187 6.602861 6.659410 6.505351 9.716036 8.687119 7.206970 5.595620 5.041785 5.796208 7.759899 7.141369 2.504751 5.015380 5.966545 0.000000 8.560055 10.930489 5.830362 8.358979 8.880426 7.959353 11.376079 9.467052 10.196568 11.911425 8.677638 7.232389 6.058790 7.871820 4.721617 5.573902 3.446468 7.494080 6.388456 3.924250 2.178228 3.441408 1.095638 2.179937 11.224399 12.245192 10.010769 10.492360 10.075416 12.865266 12.172799 8.829139 4.763218 5.287764 4.828884 8.240920 6.370133 5.020538 2.504302 7.546133 4.348183 0.000000 7.673999 10.367512 6.200437 8.329908 8.085737 7.722058 10.439890 8.674285 9.070084 11.046743 8.050062 7.269173 6.446763 7.903134 5.450712 6.339667 3.932328 7.802760 7.059892 3.443521 3.441600 2.181738 2.179852 1.095647 10.495675 11.191242 8.976614 9.159928 8.892287 12.086841 11.131854 8.661647 5.957270 5.918453 5.975013 8.517640 7.272325 4.349786 4.346094 7.623204 2.513627 2.512819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3119705 0.1292753 0.1039271</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= 278 279 279 279 279 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 90659 LenC2= 15198 LenP2D= 45706.</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= 294 RedAO= T EigKep= 6.21D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 276 276 276 277 277 MxSgAt= 43 MxSgA2= 43.</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">-1771.86221083131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.70085614018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161354691136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.11741680346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.416560663281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.15612031409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038703510629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30212139858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146001084488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30540956891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003288170334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30661740730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001207838394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30693345035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316043044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30694248552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009035169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30696329825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020812736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697083788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007539622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30696867584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002162040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697153744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002861605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697159624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697159880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697159900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697159912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.30697159906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-1772.30697160</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">1.766974881916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.861039138504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.976034609342e+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=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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">-1.22030588e+00 1.03587136e+00 -6.42132111e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188840 0.004621360 0.051739932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007879372 0.019531689 -0.053017550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108895 0.012652199 0.001240471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049343442 0.025212534 0.001805737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019706145 -0.048064430 0.046836977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121380 -0.023318084 0.005784723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014573759 0.020564343 -0.008577468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005870605 -0.013327292 -0.017236387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018642233 0.008428222 -0.005720293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021574323 0.006656118 -0.007085714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034035473 0.031648426 -0.027649539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001792310 0.000545357 0.012422656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014517436 -0.003819190 0.000466127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012928944 -0.009024232 0.002672078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008399177 0.007884476 -0.009035134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005884348 0.001731102 -0.003516862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001231807 -0.001977424 -0.006904050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000710199 -0.009025114 0.001926329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010106116 -0.005741184 0.002706926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009555949 -0.000952022 0.001072132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928468 -0.000729986 -0.003546936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005523097 0.001837830 0.008052564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010595683 0.002538826 -0.000505674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005732375 0.003881254 0.008368445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602757 -0.004563855 -0.000086649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579216 -0.001610889 0.001064899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006541216 0.005474377 0.004854493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614780 -0.000611226 -0.001742937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003513202 -0.002334135 -0.000978162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849608 -0.001155853 0.002383741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004002868 -0.001570071 0.000499909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004251565 0.002997944 0.000016489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003204120 0.001369964 -0.001342508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008212372 -0.001070297 -0.000892323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002756782 0.001845447 -0.000369958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225521 -0.003640178 0.001301941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191656 -0.001403230 0.001213656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001508022 -0.000343441 0.000337889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549644 -0.001580936 -0.005520287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007784703 -0.026497208 -0.010237052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001946250 0.000632812 0.003571909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670510 0.000758219 -0.000170745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528835 0.001547776 0.003796206</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053017550</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013278648</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37592372592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37591085656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012869358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37636694083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456084272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37636797066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001029831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37636685226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001118401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637245314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005600878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637384308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001389943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637385753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637385805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637385832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37637385836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1772.37637386</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.765390283510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.845217636159e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.969158079903e+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=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</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">
                  <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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-88.077795 -88.074474 -18.816450 -18.796696 -18.739914 -14.082863 -10.010928 -9.979347 -9.977622 -9.958704 -9.956024 -9.931815 -9.928545 -9.927675 -9.919377 -9.917391 -9.917133 -9.915635 -9.915447 -9.914435 -9.912943 -9.912588 -9.912433 -9.908510 -7.678461 -7.674993 -5.701622 -5.698274 -5.697821 -5.694260 -5.687088 -5.683487 -1.003565 -0.979870 -0.941855 -0.815360 -0.788932 -0.773111 -0.763782 -0.720737 -0.708760 -0.689391 -0.685279 -0.682614 -0.679796 -0.635562 -0.604082 -0.574340 -0.572306 -0.562057 -0.555073 -0.534201 -0.524607 -0.514013 -0.500291 -0.481532 -0.467759 -0.452164 -0.441056 -0.429896 -0.423096 -0.416146 -0.406031 -0.403506 -0.399068 -0.393310 -0.390318 -0.387745 -0.384758 -0.381496 -0.370560 -0.363263 -0.359571 -0.344839 -0.336355 -0.336175 -0.329419 -0.322260 -0.321070 -0.318568 -0.314101 -0.311551 -0.299116 -0.289296 -0.280403 -0.269587 -0.267822 -0.242554 -0.235884 -0.232142 -0.215608 -0.209142 -0.195384 -0.191176 -0.178320 -0.060701 -0.054784 -0.048636 -0.039119 -0.035876 -0.015331 0.007653 0.015602 0.024341 0.033529 0.068438 0.075260 0.081047 0.083707 0.090455 0.097130 0.102291 0.105875 0.117869 0.122432 0.124161 0.130088 0.131035 0.134884 0.143953 0.144492 0.148956 0.149808 0.152704 0.166232 0.168305 0.171275 0.177006 0.181677 0.186749 0.196068 0.206239 0.210459 0.213943 0.220408 0.223464 0.238515 0.249232 0.251912 0.257503 0.264623 0.268081 0.273764 0.276095 0.279741 0.284093 0.287607 0.291597 0.295443 0.306938 0.310810 0.313787 0.324457 0.326134 0.329473 0.333847 0.335295 0.347277 0.350767 0.356807 0.360213 0.363668 0.369790 0.375622 0.378607 0.382493 0.386009 0.393941 0.394822 0.400762 0.403337 0.409306 0.413487 0.414442 0.416987 0.424633 0.430424 0.435252 0.442835 0.451886 0.458528 0.468112 0.471990 0.484663 0.488004 0.504176 0.509012 0.514870 0.522557 0.532207 0.545185 0.563809 0.578699 0.587669 0.600005 0.602985 0.615489 0.621498 0.624045 0.631384 0.637556 0.643928 0.648464 0.659248 0.662074 0.664165 0.690861 0.697708 0.710932 0.725017 0.735424 0.768083 0.774856 0.790693 0.815911 0.834289 0.863357 0.878748 0.886405 0.903990 0.906086 0.922334 0.924439 0.929579 0.932748 0.941496 0.955683 0.962087 0.972147 0.974812 0.983789 0.998891 1.013126 1.024091 1.025785 1.054776 1.062130 1.080124 1.088297 1.102376 1.109785 1.123535 1.132770 1.137474 1.140732 1.166338 1.182492 1.206679 1.213661 1.223729 1.229355 1.260901 1.285131 1.316041 1.343683 1.374553 1.461216 1.487614 1.512090 1.639758 1.686062 1.805195 5.155771 5.160252 5.171016 5.182587 5.250910 5.283174 7.352879 7.492078 22.274674 22.303330 22.423295 22.497842 22.511327 22.536290 22.543818 22.578590 22.583456 22.586703 22.624224 22.639339 22.649280 22.660972 22.663397 22.674815 22.766588 22.774581 31.486757 41.480595 41.546808 41.558345 191.581520 191.739436</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">121.096268 121.096218 29.116558 29.117778 29.117405 22.046292 15.956796 15.955743 15.958167 15.956761 15.954873 15.957995 15.955295 15.957882 15.955103 15.954384 15.956017 15.956188 15.955962 15.955864 15.954746 15.954432 15.958415 15.955746 18.393174 18.393361 17.453805 17.453921 17.459510 17.459917 17.474015 17.474319 2.328171 2.547713 2.625391 2.121225 1.529670 1.793499 1.607718 1.599585 1.568298 1.878402 1.635672 1.678132 1.754178 1.702859 1.808279 1.617432 1.953370 1.567969 1.513055 1.484902 1.695419 1.535461 1.617054 1.439926 1.229418 1.420755 1.251057 1.333916 1.287333 1.307860 1.211059 1.403458 1.407589 1.409144 1.402686 1.293803 1.298499 1.230908 1.842084 1.649038 1.475928 1.440146 1.823014 1.473122 1.175014 1.536272 1.355066 1.585649 1.181973 1.464078 1.839849 1.643228 1.858031 1.874636 2.017737 1.645432 1.152958 1.217851 1.727199 2.289460 1.942865 2.028403 2.002329 1.817728 1.567093 1.379193 2.116395 1.621500 2.042252 2.022537 2.245500 2.618725 2.206770 2.016041 1.351452 1.634413 1.528272 1.369213 1.380303 1.112336 1.897369 1.253217 1.661166 1.135236 1.275448 1.349493 1.205890 1.416764 1.378069 1.345281 1.409105 1.450375 1.723615 1.432766 1.720701 1.776223 1.508690 1.512025 1.350832 1.647341 1.177167 1.246121 1.253941 1.159872 1.468193 1.303939 1.432463 1.248953 1.428265 1.452315 1.381210 1.806410 1.351752 1.307836 1.419708 1.487293 1.569928 1.791138 1.677956 1.551063 1.753217 1.527330 1.511154 1.353200 1.927991 1.550750 1.834438 1.847083 1.806029 1.799464 1.672074 1.660255 1.714218 1.705074 1.729265 2.036364 1.640622 1.820606 1.755934 1.777807 2.037807 1.945874 2.246814 1.951364 2.212431 2.130953 2.180282 1.880558 2.425807 2.268578 2.122103 2.490577 1.939035 2.477250 2.383352 2.133514 2.090431 2.528639 1.996627 2.466267 2.404415 2.242646 2.238157 2.529611 3.454320 2.184519 2.789029 2.155306 2.265578 2.301090 2.258300 2.252575 2.402570 2.062079 2.277001 2.641673 2.461137 2.629059 2.378340 2.356815 2.520358 2.610827 2.524444 2.696278 2.736844 2.667508 2.863340 2.941977 2.944788 3.142211 3.151844 2.901305 2.969988 2.969761 2.892713 3.058181 2.979295 2.968876 2.888252 2.939512 2.896287 2.960446 2.951811 2.901451 2.873505 2.847439 2.831043 2.686718 2.695436 2.864073 2.839808 2.675347 2.664767 2.716224 2.923671 2.898237 2.740772 3.014501 2.842962 2.747233 2.716292 2.791487 2.945677 2.921082 3.221568 2.955492 3.875737 4.956996 5.191235 5.407517 13.851810 13.901880 13.838831 13.874753 13.870092 13.861649 29.689608 29.746467 57.409370 57.407210 57.408494 57.413158 57.408533 57.408209 57.405629 57.402158 57.401200 57.396795 57.380394 57.388144 57.381917 57.396166 57.395646 57.398571 57.381817 57.382866 80.069285 105.848589 105.842949 105.841947 495.105138 495.278891</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.765390283510D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15153.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T03:23:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S S O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.307885 0.309596 -0.338444 -0.382199 -0.181660 -0.178855 -0.322652 -0.975288 -0.697396 -0.683017 0.295119 0.329057 0.271024 -0.318811 -0.467774 -0.326416 0.434070 -0.262019 -0.245916 -0.345744 -0.439090 -0.235887 -0.216205 -0.242041 0.236977 0.206206 0.338932 0.254592 0.271365 0.258599 0.237510 0.294511 0.227968 0.240852 0.260494 0.234102 0.230765 0.267868 0.240209 0.405831 0.236999 0.233038 0.235843</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="90">-14.08286 -10.01093 -9.97935 -9.97762 -9.95870 -9.95602 -9.93181 -9.92855 -9.92768 -9.91938 -9.91739 -9.91713 -9.91563 -9.91545 -9.91444 -9.91294 -9.91259 -9.91243 -9.90851 -7.67846 -7.67499 -5.70162 -5.69827 -5.69782 -5.69426 -5.68709 -5.68349 -1.00357 -0.97987 -0.94185 -0.81536 -0.78893 -0.77311 -0.76378 -0.72074 -0.70876 -0.68939 -0.68528 -0.68261 -0.67980 -0.63556 -0.60408 -0.57434 -0.57231 -0.56206 -0.55507 -0.53420 -0.52461 -0.51401 -0.50029 -0.48153 -0.46776 -0.45216 -0.44106 -0.42990 -0.42310 -0.41615 -0.40603 -0.40351 -0.39907 -0.39331 -0.39032 -0.38774 -0.38476 -0.38150 -0.37056 -0.36326 -0.35957 -0.34484 -0.33636 -0.33618 -0.32942 -0.32226 -0.32107 -0.31857 -0.31410 -0.31155 -0.29912 -0.28930 -0.28040 -0.26959 -0.26782 -0.24255 -0.23588 -0.23214 -0.21561 -0.20914 -0.19538 -0.19118 -0.17832</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.06070 -0.05478 -0.04864 -0.03912 -0.03588 -0.01533 0.00765 0.01560 0.02434 0.03353 0.06844 0.07526 0.08105 0.08371 0.09045 0.09713 0.10229 0.10588 0.11787 0.12243 0.12416 0.13009 0.13104 0.13488 0.14395 0.14449 0.14896 0.14981 0.15270 0.16623 0.16831 0.17128 0.17701 0.18168 0.18675 0.19607 0.20624 0.21046 0.21394 0.22041 0.22346 0.23852 0.24923 0.25191 0.25750 0.26462 0.26808 0.27376 0.27609 0.27974 0.28409 0.28761 0.29160 0.29544 0.30694 0.31081 0.31379 0.32446 0.32613 0.32947 0.33385 0.33529 0.34728 0.35077 0.35681 0.36021 0.36367 0.36979 0.37562 0.37861 0.38249 0.38601 0.39394 0.39482 0.40076 0.40334 0.40931 0.41349 0.41444 0.41699 0.42463 0.43042 0.43525 0.44283 0.45189 0.45853 0.46811 0.47199 0.48466 0.48800 0.50418 0.50901 0.51487 0.52256 0.53221 0.54518 0.56381 0.57870 0.58767 0.60000 0.60299 0.61549 0.62150 0.62404 0.63138 0.63756 0.64393 0.64846 0.65925 0.66207 0.66416 0.69086 0.69771 0.71093 0.72502 0.73542 0.76808 0.77486 0.79069 0.81591 0.83429 0.86336 0.87875 0.88641 0.90399 0.90609 0.92233 0.92444 0.92958 0.93275 0.94150 0.95568 0.96209 0.97215 0.97481 0.98379 0.99889 1.01313 1.02409 1.02579 1.05478 1.06213 1.08012 1.08830 1.10238 1.10979 1.12354 1.13277 1.13747 1.14073 1.16634 1.18249 1.20668 1.21366 1.22373 1.22935 1.26090 1.28513 1.31604 1.34368 1.37455 1.46122 1.48761 1.51209 1.63976 1.68606 1.80519 5.15577 5.16025 5.17102 5.18259 5.25091 5.28317 7.35288 7.49208 22.27467 22.30333 22.42330 22.49784 22.51133 22.53629 22.54382 22.57859 22.58346 22.58670 22.62422 22.63934 22.64928 22.66097 22.66340 22.67482 22.76659 22.77458 31.48676 41.48059 41.54681 41.55834 191.58152 191.73944</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="294">-88.07780 -88.07447 -18.81645 -18.79670 -18.73991 -14.08286 -10.01093 -9.97935 -9.97762 -9.95870 -9.95602 -9.93181 -9.92855 -9.92768 -9.91938 -9.91739 -9.91713 -9.91563 -9.91545 -9.91444 -9.91294 -9.91259 -9.91243 -9.90851 -7.67846 -7.67499 -5.70162 -5.69827 -5.69782 -5.69426 -5.68709 -5.68349 -1.00357 -0.97987 -0.94185 -0.81536 -0.78893 -0.77311 -0.76378 -0.72074 -0.70876 -0.68939 -0.68528 -0.68261 -0.67980 -0.63556 -0.60408 -0.57434 -0.57231 -0.56206 -0.55507 -0.53420 -0.52461 -0.51401 -0.50029 -0.48153 -0.46776 -0.45216 -0.44106 -0.42990 -0.42310 -0.41615 -0.40603 -0.40351 -0.39907 -0.39331 -0.39032 -0.38774 -0.38476 -0.38150 -0.37056 -0.36326 -0.35957 -0.34484 -0.33636 -0.33618 -0.32942 -0.32226 -0.32107 -0.31857 -0.31410 -0.31155 -0.29912 -0.28930 -0.28040 -0.26959 -0.26782 -0.24255 -0.23588 -0.23214 -0.21561 -0.20914 -0.19538 -0.19118 -0.17832 -0.06070 -0.05478 -0.04864 -0.03912 -0.03588 -0.01533 0.00765 0.01560 0.02434 0.03353 0.06844 0.07526 0.08105 0.08371 0.09045 0.09713 0.10229 0.10588 0.11787 0.12243 0.12416 0.13009 0.13104 0.13488 0.14395 0.14449 0.14896 0.14981 0.15270 0.16623 0.16831 0.17128 0.17701 0.18168 0.18675 0.19607 0.20624 0.21046 0.21394 0.22041 0.22346 0.23852 0.24923 0.25191 0.25750 0.26462 0.26808 0.27376 0.27609 0.27974 0.28409 0.28761 0.29160 0.29544 0.30694 0.31081 0.31379 0.32446 0.32613 0.32947 0.33385 0.33529 0.34728 0.35077 0.35681 0.36021 0.36367 0.36979 0.37562 0.37861 0.38249 0.38601 0.39394 0.39482 0.40076 0.40334 0.40931 0.41349 0.41444 0.41699 0.42463 0.43042 0.43525 0.44283 0.45189 0.45853 0.46811 0.47199 0.48466 0.48800 0.50418 0.50901 0.51487 0.52256 0.53221 0.54518 0.56381 0.57870 0.58767 0.60000 0.60299 0.61549 0.62150 0.62404 0.63138 0.63756 0.64393 0.64846 0.65925 0.66207 0.66416 0.69086 0.69771 0.71093 0.72502 0.73542 0.76808 0.77486 0.79069 0.81591 0.83429 0.86336 0.87875 0.88641 0.90399 0.90609 0.92233 0.92444 0.92958 0.93275 0.94150 0.95568 0.96209 0.97215 0.97481 0.98379 0.99889 1.01313 1.02409 1.02579 1.05478 1.06213 1.08012 1.08830 1.10238 1.10979 1.12354 1.13277 1.13747 1.14073 1.16634 1.18249 1.20668 1.21366 1.22373 1.22935 1.26090 1.28513 1.31604 1.34368 1.37455 1.46122 1.48761 1.51209 1.63976 1.68606 1.80519 5.15577 5.16025 5.17102 5.18259 5.25091 5.28317 7.35288 7.49208 22.27467 22.30333 22.42330 22.49784 22.51133 22.53629 22.54382 22.57859 22.58346 22.58670 22.62422 22.63934 22.64928 22.66097 22.66340 22.67482 22.76659 22.77458 31.48676 41.48059 41.54681 41.55834 191.58152 191.73944</array>
                        <matrix cols="294"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  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|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">0.74107 1.22732 0.97814 1.00828 1.07246 0.87160 1.79325 1.78875 1.81250 0.21231 0.21302 0.20906 0.62583 0.56712 0.87593 0.49880 0.35581 0.94831 0.74109 1.22728 0.97860 1.00773 1.08064 0.87595 1.79405 1.80354 1.79636 0.21178 0.21040 0.21181 0.64082 0.76171 0.66596 0.44766 0.73022 0.53908 1.13227 0.85946 0.93160 0.91876 1.14584 1.01557 1.27914 0.38131 0.23578 0.46939 1.13255 0.85916 0.96674 0.94383 1.25736 1.17154 0.94072 0.41628 0.36507 0.31072 1.13254 0.85916 0.97541 0.86703 1.24811 1.08511 1.03693 0.42356 0.33749 0.27060 1.15929 0.83092 0.83043 0.73853 1.01369 1.11987 0.88662 0.14753 0.36150 0.13226 1.17430 0.81430 0.72561 0.57570 0.90195 0.86081 0.89112 0.15416 0.07093 0.12687 1.17447 0.81390 0.69565 0.98021 0.89278 0.80686 0.87081 0.21674 0.17262 0.23132 1.17437 0.81421 0.71800 0.77038 0.80401 0.91086 0.91066 0.12895 0.22857 0.19777 1.17436 0.81422 0.71645 0.77292 0.84235 0.84444 0.94266 0.16659 0.12996 0.26489 1.17452 0.81401 0.78800 0.23136 0.84410 0.82097 0.81902 0.09729 0.07079 0.07713 1.17429 0.81404 0.75823 0.32602 0.82061 0.90897 0.87147 -0.12970 -0.08462 0.16652 1.17443 0.81387 0.77286 0.31577 0.96034 0.75102 0.82370 -0.05486 -0.00563 0.16974 1.17439 0.81402 0.75784 0.54037 0.95813 0.87434 0.77965 0.11960 0.09612 0.19981 1.17441 0.81406 0.74346 0.68444 0.81298 0.84120 0.93658 0.16008 0.15744 0.13448 1.17431 0.81411 0.74951 0.51671 0.91726 0.90587 0.81604 0.12091 0.06602 0.23979 1.17439 0.81403 0.75684 0.37230 0.92380 0.79260 0.87369 -0.22716 0.18814 -0.11129 1.17439 0.81416 0.75262 0.53910 0.90390 0.91612 0.79401 -0.04394 0.15253 0.23694 1.17441 0.81413 0.75498 0.54124 0.93750 0.88815 0.77680 0.08458 0.04581 0.21506 1.17439 0.81404 0.75351 0.55469 0.94480 0.76757 0.89867 0.18527 0.19521 0.04250 1.17440 0.81407 0.75156 0.55617 0.92045 0.78609 0.90396 0.13256 0.24256 0.14989 1.17442 0.81414 0.75654 0.52757 0.92807 0.76824 0.90577 0.04528 0.21944 0.08632 1.17442 0.81416 0.75663 0.51748 0.93842 0.77192 0.89233 0.12401 0.20956 0.01608 1.17443 0.81417 0.75658 0.53581 0.91164 0.77188 0.91615 -0.02342 0.23056 0.14712 0.50811 0.24725 0.50994 0.28184 0.50371 0.15827 0.50903 0.23786 0.51043 0.22921 0.51025 0.22907 0.50894 0.24290 0.51001 0.20797 0.51446 0.26849 0.51215 0.24315 0.51546 0.24378 0.51484 0.25272 0.51544 0.25564 0.51181 0.22836 0.51604 0.25583 0.46177 0.14276 0.51522 0.25063 0.51574 0.25507 0.51548 0.25257</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S S O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.200459 0.275325 -0.369131 -0.363968 -0.235921 -0.220629 -0.295762 -0.855350 -0.657805 -0.668852 0.262790 0.374153 0.278757 -0.314275 -0.459147 -0.320529 0.442648 -0.239815 -0.232676 -0.330641 -0.431705 -0.225802 -0.215010 -0.234925 0.244648 0.208221 0.338014 0.253111 0.260357 0.260676 0.248159 0.282019 0.217045 0.244703 0.240768 0.232436 0.228916 0.259834 0.228133 0.395478 0.234149 0.229195 0.231948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.00211526e+00 1.43773518e+00 -6.54166693e-02</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">-2.5471 3.6544 -0.1663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4576</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.4556 -148.8607 -158.3587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9451 -2.5754 -1.0532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.1027 -6.3024 -15.8004 13.9451 -2.5754 -1.0532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.0395 -96.2333 89.8349 -50.7728 50.9406 3.9991 -79.9247 20.7222 34.7631 -9.6288</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7823.4456 -3367.0522 -1785.6248 155.4452 954.9863 67.6817 -317.1713 1139.4737 -170.1848 -2013.5010 -1732.3985 -862.4317 -94.7709 326.6633 -84.1118</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">-1772.3763739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.283E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.803E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.4328264,-4.6856446,-11.7471818,10.3678106,-1.9147565,-0.7830491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H19N1O3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0021153 1.4377352 -0.0654167</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="2.55875026"
                        y3="1.72491236"
                        z3="-0.33501758">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004035 -0.000004603 0.000004971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007583 0.000003532 -0.000012087</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000978 0.000005245 0.000000754</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001112 -0.000012513 0.000007117</array>
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                        x3="-3.70453197"
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
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                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
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                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.32749999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284283</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19NO3S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-2.00075"/>
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                        z3="-1.11651"/>
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                        y3="-0.49252"
                        z3="-2.03391"/>
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                        id="a5"
                        x3="2.2624"
                        y3="-1.75473"
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                        x3="0.9626"
                        y3="-1.11331"
                        z3="-0.72116"/>
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                        z3="-1.58803"/>
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                        x3="3.20547"
                        y3="-0.0672"
                        z3="-0.38198"/>
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                        x3="4.28016"
                        y3="2.52642"
                        z3="-0.34596"/>
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                        id="a10"
                        x3="5.54618"
                        y3="0.69394"
                        z3="-1.67956"/>
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                        id="a11"
                        x3="2.12174"
                        y3="-1.05837"
                        z3="0.04453"/>
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                        id="a12"
                        x3="-0.24394"
                        y3="-1.80364"
                        z3="-0.38708"/>
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                        id="a13"
                        x3="-1.47807"
                        y3="-1.11553"
                        z3="-0.58373"/>
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                        x3="-0.25032"
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                        x3="-2.51097"
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                        z3="-1.06967"/>
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                        id="a17"
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                        y3="1.57731"
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                        id="a18"
                        x3="-1.47499"
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                        x3="-2.6936"
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                        id="a23"
                        x3="-4.50281"
                        y3="2.18361"
                        z3="2.04306"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.46499"
                        y3="2.53442"
                        z3="2.93604"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.56839"
                        y3="2.45391"
                        z3="-2.50331"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.04341"
                        y3="2.79256"
                        z3="-1.55623"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.97076"
                        y3="-0.13112"
                        z3="0.40865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.79299"
                        y3="2.22841"
                        z3="0.58703"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.07725"
                        y3="3.60997"
                        z3="-0.30432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.22189"
                        y3="0.53351"
                        z3="-2.53673"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.06166"
                        y3="0.36135"
                        z3="-0.75948"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.70243"
                        y3="-3.61567"
                        z3="0.31712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.38511"
                        y3="0.65478"
                        z3="-1.56791"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.16279"
                        y3="1.95661"
                        z3="-1.69531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.64953"
                        y3="-1.21025"
                        z3="-0.39455"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.47376"
                        y3="-4.73769"
                        z3="0.90486"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6443"
                        y3="-3.52299"
                        z3="0.53339"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.75667"
                        y3="1.82476"
                        z3="0.92831"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99921"
                        y3="1.42186"
                        z3="0.06424"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.27204"
                        y3="0.19862"
                        z3="-1.97541"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.30709"
                        y3="2.66618"
                        z3="3.2224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.54961"
                        y3="2.27684"
                        z3="2.35282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.70453"
                        y3="2.90176"
                        z3="3.9401"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C18H19NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.32749999999976</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/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31575.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=000284283-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">000284283</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000190 0.000051 0.073500 0.026357</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">-1.009009e-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">2338.2929199225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="2.55875"
                                 y3="1.724912"
                                 z3="-0.335018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.089895"
                                 y3="-0.480336"
                                 z3="-2.000752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.353843"
                                 y3="0.190596"
                                 z3="-1.116513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.00476"
                                 y3="-0.492523"
                                 z3="-2.033915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.2624"
                                 y3="-1.754731"
                                 z3="1.095455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.9626"
                                 y3="-1.113308"
                                 z3="-0.72116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.121573"
                                 y3="2.173065"
                                 z3="-1.588032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.205473"
                                 y3="-0.067203"
                                 z3="-0.381977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.28016"
                                 y3="2.526415"
                                 z3="-0.345955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.546177"
                                 y3="0.693943"
                                 z3="-1.679555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.121742"
                                 y3="-1.058368"
                                 z3="0.04453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.243937"
                                 y3="-1.803637"
                                 z3="-0.387076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.478068"
                                 y3="-1.115529"
                                 z3="-0.583733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.25032"
                                 y3="-3.109982"
                                 z3="0.147086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.510966"
                                 y3="1.116272"
                                 z3="-1.069665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.70098"
                                 y3="-1.73708"
                                 z3="-0.262933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.841156"
                                 y3="1.577313"
                                 z3="0.33959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.474987"
                                 y3="-3.728126"
                                 z3="0.482229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.693599"
                                 y3="-3.045796"
                                 z3="0.273123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.802863"
                                 y3="1.932162"
                                 z3="1.237989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.189889"
                                 y3="1.700671"
                                 z3="0.751611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.115138"
                                 y3="2.402939"
                                 z3="2.531199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.502814"
                                 y3="2.183605"
                                 z3="2.043056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.464988"
                                 y3="2.534424"
                                 z3="2.93604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.568387"
                                 y3="2.453911"
                                 z3="-2.503307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.043413"
                                 y3="2.792561"
                                 z3="-1.556226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.970763"
                                 y3="-0.131117"
                                 z3="0.408647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.792988"
                                 y3="2.228411"
                                 z3="0.58703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.07725"
                                 y3="3.609966"
                                 z3="-0.304322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.221893"
                                 y3="0.533514"
                                 z3="-2.536727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.061662"
                                 y3="0.361351"
                                 z3="-0.759476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.702429"
                                 y3="-3.615671"
                                 z3="0.317121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.385114"
                                 y3="0.654783"
                                 z3="-1.567912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.162793"
                                 y3="1.956609"
                                 z3="-1.695312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.649531"
                                 y3="-1.210246"
                                 z3="-0.394553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.473758"
                                 y3="-4.737691"
                                 z3="0.904861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.644298"
                                 y3="-3.522994"
                                 z3="0.53339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.756674"
                                 y3="1.824759"
                                 z3="0.928311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.99921"
                                 y3="1.421856"
                                 z3="0.064242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.27204"
                                 y3="0.198624"
                                 z3="-1.975408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.307089"
                                 y3="2.666177"
                                 z3="3.222398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.549606"
                                 y3="2.276839"
                                 z3="2.352822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.704532"
                                 y3="2.901758"
                                 z3="3.940095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.32749999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.159461 0.000000 4.274722 5.555746 0.000000 3.196585 3.085337 2.621314 0.000000 3.773856 3.814488 4.664152 3.601081 0.000000 3.279069 3.437729 2.687448 1.452748 2.324004 0.000000 2.887723 2.876671 6.788485 4.924664 5.550095 5.371105 0.000000 1.905815 1.890321 4.625296 2.784409 2.433093 2.497971 3.185092 0.000000 1.898889 3.437311 6.147504 4.763553 4.947447 4.939086 1.541294 2.807687 0.000000 3.434443 1.898119 6.941228 4.707201 4.947714 5.019348 1.541579 2.782435 2.596005 0.000000 2.842830 2.896709 3.871385 2.426471 1.268523 1.390291 4.701745 1.529310 4.202608 4.215426 0.000000 4.506487 4.810112 2.396025 2.447518 2.912390 1.429650 6.785658 3.861821 6.262467 6.436911 2.517568 0.000000 4.942253 5.780452 1.416068 2.942040 4.149621 2.444535 7.441689 4.803670 6.817440 7.335873 3.654670 1.426620 0.000000 5.612441 5.510509 3.702467 3.630852 3.008300 2.492335 7.731653 4.634751 7.248263 7.169787 3.137884 1.411349 2.453427 0.000000 5.158698 6.854739 1.482567 3.984762 5.976238 4.142239 7.722769 5.878027 6.973640 8.091222 5.237602 3.759151 2.506780 4.944919 0.000000 6.297249 7.121475 2.501862 4.291597 5.145937 3.744447 8.845194 6.139124 8.180501 8.713914 4.879942 2.461077 1.408812 2.838787 2.971286 0.000000 5.443883 7.599381 2.501064 4.970796 6.141672 4.778409 8.214359 6.307679 7.216918 8.672061 5.627098 4.324860 3.156253 5.359125 1.519073 3.371629 0.000000 6.831878 6.905161 4.234033 4.790538 4.270643 3.771903 9.089810 6.004658 8.539724 8.574657 4.500627 2.444347 2.821692 1.412173 5.191322 2.454096 5.480369 0.000000 7.121563 7.600519 3.768324 5.051682 5.187003 4.253340 9.580048 6.640800 8.947967 9.257025 5.214368 2.824830 2.436729 2.447369 4.377127 1.414266 4.625941 1.412202 0.000000 4.641225 7.143822 2.962828 4.946433 5.489978 4.556417 7.482796 5.630735 6.313888 8.003352 5.076430 4.362027 3.565471 5.387363 2.548010 4.064815 1.418129 5.719924 5.148247 0.000000 6.835604 8.993727 3.716634 6.289168 7.327350 6.052741 9.612513 7.687768 8.580690 10.085388 6.924518 5.398826 4.131356 6.247242 2.545064 3.881273 1.415648 6.075779 4.999678 2.447048 0.000000 5.524504 8.206966 4.333571 6.241613 6.205676 5.693356 8.330120 6.549588 7.013779 8.907686 6.009602 5.450964 4.742181 6.289184 3.844270 5.028930 2.451920 6.496001 5.926402 1.411219 2.822181 0.000000 7.465341 9.863246 4.885794 7.356407 7.885211 6.955665 10.286580 8.388362 9.108541 10.819387 7.641285 6.319943 5.189739 7.049856 3.846517 4.892439 2.455706 6.822938 5.809695 2.828620 1.413852 2.446914 0.000000 6.902213 9.515091 5.135528 7.337677 7.388341 6.803278 9.712200 7.891308 8.411829 10.290393 7.244345 6.343268 5.445990 7.069065 4.355110 5.391000 2.836685 7.014330 6.230973 2.451276 2.447929 1.415373 1.413357 0.000000 3.044923 3.015182 6.489884 4.647713 5.998444 5.376132 1.105720 3.565612 2.177728 2.175345 4.981330 6.764881 7.279099 7.823134 7.345873 8.684894 7.984473 9.146222 9.523223 7.406912 9.373860 8.367697 10.150329 9.701963 0.000000 3.843709 3.837407 7.853850 6.033903 6.481152 6.462802 1.111115 4.196548 2.155145 2.160243 5.724646 7.875450 8.531799 8.795019 8.730641 9.932505 9.165507 10.158789 10.666223 8.373289 10.546981 9.133499 11.160133 10.519353 1.785315 0.000000 2.447787 2.437488 5.548066 3.859261 2.454859 3.360090 3.258887 1.102198 2.779861 2.742853 2.100299 4.603715 5.625268 5.172967 6.764185 6.895092 7.023229 6.526874 7.275125 6.187058 8.370741 6.925667 8.934805 8.293565 3.939416 4.087114 0.000000 2.468907 3.811596 6.696139 5.350094 4.746345 5.248840 2.200438 2.954492 1.105559 2.838889 4.269986 6.525098 7.202691 7.357102 7.571607 8.520981 7.665853 8.647475 9.163230 6.634513 8.999871 7.178611 9.409248 8.591022 3.106683 2.544676 2.505044 0.000000 2.420788 4.428160 6.469043 5.409446 5.833784 5.673105 2.191622 3.779894 1.103172 3.542909 5.073367 6.927236 7.298625 8.005581 7.085820 8.633482 7.239519 9.235453 9.511940 6.306305 8.550204 6.916846 9.009006 8.279015 2.532432 2.470063 3.809904 1.793177 0.000000 4.436842 2.420863 7.715334 5.340791 5.840068 5.802454 2.190629 3.755343 3.541393 1.103211 5.099825 7.203487 8.113133 7.897307 8.874385 9.483849 9.565645 9.301486 10.009631 8.977829 10.980921 9.934018 11.777799 11.304445 2.534388 2.469115 3.766238 3.830444 4.364365 0.000000 3.782837 2.477311 7.426059 5.284463 4.727892 5.308156 2.202857 2.912727 2.834123 1.105842 4.264387 6.677307 7.685024 7.260380 8.611392 9.024071 9.052440 8.664106 9.451429 8.264869 10.448515 9.047468 11.080747 10.446825 3.106384 2.558501 2.445178 2.628407 3.833870 1.792745 0.000000 5.691488 5.165054 4.557546 3.920820 2.549983 2.721679 7.527809 4.398362 7.138981 6.783906 2.937440 2.162168 3.437559 1.091954 5.885607 3.930491 6.286858 2.186561 3.443791 6.156536 7.237890 7.004605 7.981542 7.877168 7.729183 8.549911 4.778337 7.138545 7.999090 7.471591 6.759966 0.000000 6.163986 7.573084 2.131969 4.561191 6.692809 4.769251 8.641140 6.735246 7.984523 8.932075 5.988349 4.159951 2.781984 5.190531 1.106958 2.809274 2.187582 5.202072 4.190691 3.465299 2.668657 4.633746 4.077455 4.881087 8.207923 9.667852 7.657242 8.602409 8.125063 9.656495 9.485845 6.204686 0.000000 4.919050 6.717745 2.026872 4.018245 6.414418 4.487922 7.288371 5.885486 6.607351 7.811709 5.520360 4.419609 3.338037 5.720343 1.104004 3.998086 2.178272 6.126253 5.401902 2.955402 3.187798 4.250280 4.416177 4.845514 6.797716 8.249847 6.812177 7.325698 6.603528 8.546118 8.429846 6.581010 1.790265 0.000000 6.867419 7.937969 2.784559 4.986488 6.121071 4.624697 9.476468 6.949661 8.766128 9.478302 5.789944 3.456912 2.181745 3.931540 2.676713 1.092990 2.993814 3.440510 2.174590 3.993758 3.174762 4.895865 4.264769 5.014924 9.241594 10.551072 7.738122 9.168642 9.107455 10.250591 9.844306 5.023157 2.219239 3.732470 0.000000 7.717750 7.584319 5.328071 5.727208 4.784689 4.660036 9.872763 6.735326 9.350901 9.244530 5.215861 3.433691 3.916119 2.172662 6.264458 3.445792 6.486030 1.094459 2.179361 6.686271 6.989518 7.351526 7.640354 7.808607 9.992110 10.921058 7.149095 9.375484 10.097484 9.942493 9.249476 2.517967 6.232709 7.214522 4.343424 0.000000 8.171441 8.688923 4.664667 6.114618 6.191264 5.348270 10.667053 7.726561 10.008278 10.351063 6.289720 3.919936 3.425844 3.440770 5.037560 2.171052 5.166791 2.179589 1.095119 5.800523 5.256612 6.437876 5.965016 6.518987 10.601562 11.751786 8.337238 10.211236 10.545292 11.100568 10.534007 4.353091 4.683638 6.098198 2.491969 2.514900 0.000000 3.549367 6.114091 2.684847 4.152978 4.685669 3.782710 6.403678 4.582028 5.242687 6.914162 4.168785 3.893379 3.384077 5.021790 2.751618 4.229194 2.180112 5.616894 5.282353 1.096334 3.439998 2.179212 3.924919 3.445223 6.366169 7.304160 5.142389 5.574779 5.298412 7.897734 7.174949 5.665758 3.809025 2.979589 4.396572 6.601554 6.090386 0.000000 7.574563 9.512853 4.024784 6.641895 7.992815 6.525879 10.282246 8.350643 9.353877 10.713350 7.540548 5.763689 4.388238 6.564783 2.751451 3.920176 2.181096 6.254373 5.031837 3.443070 1.097823 3.919984 2.177700 3.440766 9.959737 11.244744 9.109926 9.839257 9.343757 11.552807 11.142086 7.612445 2.420255 3.380422 2.993340 7.146711 5.148536 4.348340 0.000000 3.201480 3.877840 1.838820 1.008953 4.148172 1.941952 5.250376 3.348838 4.913121 5.305600 3.013565 2.607313 2.593576 3.965440 3.067176 3.939336 4.117279 4.950904 4.937324 4.199559 5.440734 5.555819 6.548850 6.598762 4.880942 6.341370 4.412822 5.578987 5.376747 5.985648 5.918166 4.470992 3.707952 3.016186 4.456763 5.975865 5.956695 3.483411 5.782953 0.000000 5.337218 8.143051 4.995682 6.553690 6.067089 5.915035 8.044320 6.389531 6.630990 8.653676 5.977287 5.842759 5.368162 6.628598 4.719463 5.786116 3.442320 6.958723 6.576266 2.173120 3.917592 1.095442 3.440404 2.180800 8.206703 8.768187 6.602861 6.659410 6.505351 9.716035 8.687119 7.206970 5.595620 5.041784 5.796208 7.759898 7.141369 2.504751 5.015380 5.966545 0.000000 8.560055 10.930489 5.830362 8.358980 8.880426 7.959352 11.376078 9.467052 10.196567 11.911424 8.677638 7.232389 6.058790 7.871820 4.721617 5.573903 3.446468 7.494081 6.388456 3.924250 2.178228 3.441408 1.095637 2.179937 11.224399 12.245192 10.010769 10.492360 10.075416 12.865266 12.172799 8.829139 4.763218 5.287763 4.828884 8.240920 6.370133 5.020538 2.504302 7.546132 4.348183 0.000000 7.673999 10.367512 6.200437 8.329908 8.085737 7.722058 10.439890 8.674284 9.070083 11.046743 8.050062 7.269172 6.446763 7.903133 5.450711 6.339667 3.932329 7.802760 7.059891 3.443521 3.441600 2.181738 2.179852 1.095647 10.495675 11.191242 8.976615 9.159928 8.892287 12.086841 11.131854 8.661647 5.957270 5.918452 5.975013 8.517639 7.272325 4.349786 4.346095 7.623204 2.513627 2.512819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19NO3S2</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="-2.137351"
                                 y3="-1.623752"
                                 z3="0.124443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.061014"
                                 y3="0.789433"
                                 z3="-0.552501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.403351"
                                 y3="0.233494"
                                 z3="-1.387944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.113066"
                                 y3="0.965332"
                                 z3="-1.445793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.416935"
                                 y3="1.509354"
                                 z3="2.100964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.693652"
                                 y3="1.311925"
                                 z3="-0.09878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.954522"
                                 y3="-1.941953"
                                 z3="-0.424409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.755712"
                                 y3="0.106091"
                                 z3="0.63179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.797221"
                                 y3="-2.493545"
                                 z3="0.431153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.375268"
                                 y3="-0.498091"
                                 z3="-0.085732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.587176"
                                 y3="1.045695"
                                 z3="0.932552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.563775"
                                 y3="1.981963"
                                 z3="0.018792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.68503"
                                 y3="1.411039"
                                 z3="-0.653577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.732891"
                                 y3="3.153436"
                                 z3="0.787529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.518151"
                                 y3="-0.622568"
                                 z3="-1.859519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.953798"
                                 y3="2.017279"
                                 z3="-0.567251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.232124"
                                 y3="-1.339081"
                                 z3="-0.72619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.007397"
                                 y3="3.75356"
                                 z3="0.886105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.110279"
                                 y3="3.189992"
                                 z3="0.207608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.489733"
                                 y3="-1.919163"
                                 z3="0.33374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.641268"
                                 y3="-1.47352"
                                 z3="-0.743452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.153406"
                                 y3="-2.622872"
                                 z3="1.361295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.30496"
                                 y3="-2.188737"
                                 z3="0.279755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.561509"
                                 y3="-2.763767"
                                 z3="1.335311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.687239"
                                 y3="-2.0052"
                                 z3="-1.495472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.834267"
                                 y3="-2.601454"
                                 z3="-0.26415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.263614"
                                 y3="-0.02876"
                                 z3="1.600651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.020632"
                                 y3="-2.4150"
                                 z3="1.51105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.599893"
                                 y3="-3.551691"
                                 z3="0.189537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.265739"
                                 y3="-0.203899"
                                 z3="-0.666753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.604614"
                                 y3="-0.383255"
                                 z3="0.989955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.127743"
                                 y3="3.565562"
                                 z3="1.318402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.218037"
                                 y3="-0.026669"
                                 z3="-2.476302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.99924"
                                 y3="-1.337202"
                                 z3="-2.521981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.821171"
                                 y3="1.576557"
                                 z3="-1.065303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.134983"
                                 y3="4.656613"
                                 z3="1.491133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.099673"
                                 y3="3.653239"
                                 z3="0.283675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.399606"
                                 y3="-1.805404"
                                 z3="0.358849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.223636"
                                 y3="-1.021776"
                                 z3="-1.55708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.399808"
                                 y3="0.314756"
                                 z3="-1.739051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.573478"
                                 y3="-3.060078"
                                 z3="2.181374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.395808"
                                 y3="-2.288619"
                                 z3="0.257487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.073985"
                                 y3="-3.31206"
                                 z3="2.133549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H19NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.32749999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19NO3S2/c20-17(18-23-11-6-12-24-18)19(21)15-9-4-5-10-16(15)22-13-14-7-2-1-3-8-14/h1-5,7-10,18,21H,6,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,7,20,21,14,16,9,10,15,17,12,13,11,8,6,5,4,3,1,2/E:(2,3)(7,8)(11,12)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:43SSOOO1NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s1s2;s1s7;s2s7;s5s6s8;s6;s3s12;s12;s3;s13;s15;s14;s16s18;s17;s17;s20;s21;s22s23;s7;s7;s8;s9;s9;s10;s10;s14;s15;s15;s16;s18;s19;s20;s21;s4;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3119705 0.1292753 0.1039271</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= 18145 NPrTT= 90659 LenC2= 15198 LenP2D= 45706.</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= 294 RedAO= T EigKep= 6.21D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 277 277 278 278 279 MxSgAt= 43 MxSgA2= 43.</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">-1771.94894388546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.55023331880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.398710566657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.11335511435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.563121795547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.23973428025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126379165902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.36842549048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128691210231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37334694868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004921458201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37555606940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002209120723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37602790870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471839291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37604103758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013128883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37638485758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343819996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37638848621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003628636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37638531726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003168950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639181602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006498760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639243039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639244718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639244781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639244789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1772.37639244793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1772.37639245</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">1.765390063649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.845217527988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.969158151968e+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=      281956 IEndB=      281956 NGot=   402653184 MDV=   402474599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474599 LenY=   402387722</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652456 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= 730000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 5.39D+02 9.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.61D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 7.00D-01 9.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.72D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.33D-08 2.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 5.59D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.67D-15 2.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 627 with 132 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 245.22 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">314.830 19.257 234.654 -3.333 1.607 186.186</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">544.900 28.317 409.655 -22.617 11.592 407.625</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">PT7178.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T03:53:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-88.07781 -88.07447 -18.81646 -18.79669 -18.73990 -14.08287 -10.01093 -9.97935 -9.97762 -9.95869 -9.95601 -9.93182 -9.92856 -9.92768 -9.91938 -9.91738 -9.91713 -9.91564 -9.91543 -9.91443 -9.91295 -9.91258 -9.91244 -9.90850 -7.67848 -7.67499 -5.70164 -5.69828 -5.69784 -5.69426 -5.68710 -5.68348 -1.00356 -0.97987 -0.94185 -0.81535 -0.78893 -0.77310 -0.76378 -0.72073 -0.70876 -0.68940 -0.68528 -0.68261 -0.67979 -0.63556 -0.60408 -0.57434 -0.57231 -0.56205 -0.55507 -0.53420 -0.52460 -0.51402 -0.50029 -0.48153 -0.46775 -0.45216 -0.44106 -0.42990 -0.42309 -0.41615 -0.40604 -0.40351 -0.39906 -0.39331 -0.39032 -0.38775 -0.38476 -0.38150 -0.37056 -0.36326 -0.35957 -0.34483 -0.33635 -0.33618 -0.32942 -0.32226 -0.32106 -0.31857 -0.31411 -0.31155 -0.29912 -0.28930 -0.28041 -0.26959 -0.26782 -0.24255 -0.23589 -0.23215 -0.21560 -0.20914 -0.19538 -0.19117 -0.17832</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.06070 -0.05478 -0.04865 -0.03911 -0.03586 -0.01535 0.00761 0.01560 0.02434 0.03353 0.06844 0.07527 0.08104 0.08372 0.09046 0.09713 0.10228 0.10588 0.11786 0.12244 0.12417 0.13010 0.13104 0.13489 0.14395 0.14449 0.14894 0.14980 0.15270 0.16622 0.16830 0.17127 0.17699 0.18167 0.18674 0.19605 0.20623 0.21044 0.21392 0.22040 0.22344 0.23842 0.24921 0.25189 0.25750 0.26462 0.26809 0.27375 0.27609 0.27973 0.28409 0.28759 0.29159 0.29544 0.30690 0.31077 0.31377 0.32447 0.32607 0.32941 0.33384 0.33529 0.34726 0.35076 0.35681 0.36021 0.36368 0.36983 0.37562 0.37863 0.38247 0.38598 0.39395 0.39484 0.40078 0.40333 0.40932 0.41348 0.41437 0.41696 0.42459 0.43041 0.43524 0.44283 0.45188 0.45852 0.46810 0.47198 0.48464 0.48800 0.50414 0.50898 0.51488 0.52257 0.53220 0.54521 0.56382 0.57870 0.58770 0.60000 0.60295 0.61549 0.62144 0.62401 0.63138 0.63757 0.64392 0.64851 0.65929 0.66204 0.66416 0.69084 0.69771 0.71091 0.72500 0.73543 0.76808 0.77483 0.79065 0.81587 0.83432 0.86336 0.87874 0.88641 0.90399 0.90609 0.92233 0.92445 0.92959 0.93275 0.94149 0.95568 0.96208 0.97213 0.97482 0.98372 0.99890 1.01314 1.02409 1.02577 1.05477 1.06212 1.08013 1.08831 1.10237 1.10979 1.12353 1.13277 1.13745 1.14074 1.16633 1.18242 1.20668 1.21367 1.22372 1.22936 1.26092 1.28515 1.31604 1.34366 1.37453 1.46123 1.48760 1.51211 1.63976 1.68606 1.80513 5.15574 5.16024 5.17099 5.18258 5.25088 5.28315 7.35287 7.49207 22.27468 22.30333 22.42330 22.49784 22.51132 22.53629 22.54382 22.57859 22.58346 22.58669 22.62423 22.63933 22.64928 22.66097 22.66340 22.67482 22.76659 22.77459 31.48675 41.48060 41.54681 41.55835 191.58151 191.73943</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S S O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.200304 0.275272 -0.369002 -0.363936 -0.235922 -0.220637 -0.295486 -0.855093 -0.657902 -0.668993 0.262748 0.374201 0.278465 -0.314325 -0.459081 -0.320564 0.442749 -0.239852 -0.232600 -0.330742 -0.431774 -0.225823 -0.215026 -0.234886 0.244592 0.208228 0.337947 0.253121 0.260356 0.260690 0.248170 0.281996 0.217040 0.244674 0.240820 0.232426 0.228902 0.260027 0.228140 0.395482 0.234151 0.229208 0.231934</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.200304 0.275272 -0.369002 0.031546 -0.235922 -0.220637 0.157334 -0.517146 -0.144425 -0.160134 0.262748 0.374201 0.278465 -0.032329 0.002633 -0.079745 0.442749 -0.007426 -0.003698 -0.070716 -0.203635 0.008328 0.014181 -0.002951</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">9.29458047e-01 -1.34304836e+00 -6.39696348e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14829950e+02 1.92571461e+01 2.34653573e+02 -3.33267359e+00 1.60713168e+00 1.86186367e+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">-7.0649 -2.3520 -0.0017 0.0008 0.0011 5.6496 8.9836 20.5667 31.5521</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">7.1673 20.3026 31.5312 36.3677 39.5910 52.6471 68.7728 96.8404 124.9171 142.5369 154.1600 164.4824 173.6826 190.4458 213.9747 226.9130 257.0147 300.6591 305.0861 314.0669 321.1039 347.4531 377.5385 392.1052 402.2881 437.2387 454.2014 460.1902 497.1840 510.9215 530.0486 549.8751 557.9253 579.9964 596.9671 614.1795 617.2214 623.4737 631.2393 664.0608 703.3270 721.0102 726.4589 743.6165 749.3966 760.5529 771.7362 802.5260 818.3895 841.4441 857.7258 858.5818 904.1516 917.3767 928.4785 938.4401 962.3573 973.0305 981.5717 989.0932 995.3205 999.7800 1005.2170 1026.2678 1031.4021 1047.8043 1072.7355 1089.0018 1109.1045 1113.7268 1173.1960 1174.5174 1177.9569 1179.6951 1189.2745 1197.5069 1205.5463 1207.1930 1235.5526 1240.6133 1252.6803 1279.1636 1281.2543 1297.9059 1317.9374 1324.9328 1347.6529 1348.6844 1384.1471 1387.2339 1428.8330 1431.0444 1433.3829 1440.4100 1443.8023 1445.1178 1473.0867 1485.3178 1489.1908 1568.4576 1594.6458 1596.3324 1604.1621 1615.2540 2961.6726 2996.1996 3005.9179 3007.6732 3049.1982 3064.8235 3064.8494 3086.6130 3091.6836 3112.8907 3129.0374 3138.2919 3139.8526 3150.6761 3159.4737 3166.7845 3176.0727 3193.3725 3286.8895</array>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-1772.021534</scalar>
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                             units="nonsi:hartree">-1772.100231</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
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         </module>
      </module>
   </module>
</module>
