<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195942</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.52042"
                        y3="-1.42989"
                        z3="0.22191"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78021"
                        y3="-0.38242"
                        z3="1.44144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.16551"
                        y3="-0.70656"
                        z3="-0.73744"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.36987"
                        y3="0.82547"
                        z3="-0.81713"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.81729"
                        y3="1.89574"
                        z3="0.24068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.19097"
                        y3="0.62765"
                        z3="0.85613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.09472"
                        y3="-0.5857"
                        z3="-0.07728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.25879"
                        y3="2.9604"
                        z3="0.14609"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3952"
                        y3="1.70352"
                        z3="-1.1405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9257"
                        y3="2.37452"
                        z3="1.15263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1607"
                        y3="-1.62323"
                        z3="0.2028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.53698"
                        y3="-0.87457"
                        z3="0.31761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71465"
                        y3="-0.26797"
                        z3="-0.4490"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.08506"
                        y3="-0.82821"
                        z3="-0.45807"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.83145"
                        y3="0.31819"
                        z3="1.74582"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.79873"
                        y3="0.89696"
                        z3="1.28291"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10739"
                        y3="-0.29003"
                        z3="-1.15707"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.11483"
                        y3="2.59338"
                        z3="-0.46504"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11946"
                        y3="3.88193"
                        z3="-0.32418"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.65357"
                        y3="3.22969"
                        z3="1.13912"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7870"
                        y3="2.64336"
                        z3="-1.55455"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.65238"
                        y3="1.29066"
                        z3="-1.84517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26663"
                        y3="0.97763"
                        z3="-1.13507"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.67896"
                        y3="1.53172"
                        z3="1.31391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.55563"
                        y3="2.64664"
                        z3="2.15049"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.47891"
                        y3="3.22293"
                        z3="0.72959"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.23322"
                        y3="-2.37477"
                        z3="-0.6030"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.0022"
                        y3="-2.18027"
                        z3="1.14324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.17717"
                        y3="-1.6733"
                        z3="-1.16359"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.39486"
                        y3="-1.21696"
                        z3="0.52655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.83025"
                        y3="-0.07423"
                        z3="-0.76244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C 9 H 17 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1661999999999</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/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/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-25942.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=000195942.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000195942</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 13 12 12 13 6 8 9 10 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8468 1.7962 1.2507 1.2395 1.2042 1.5424 1.5167 1.5095 1.5131 1.5339 1.1391 1.1109 1.5137 1.1196 1.114 1.1016 1.102 1.0992 1.104 1.1342 1.1418 1.0985 1.0976 1.5709 1.1043 1.1045 1.4805 1.1047 1.103 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 6 6 6 8 8 9 5 5 5 7 7 15 1 1 1 6 6 11 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 12 12 27 2 2 3 1 1 4 13 13 13 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 8 9 10 9 10 10 7 15 16 15 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 3 11 11 4 14 14 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">103.0179 108.294 114.5737 108.4886 107.6945 109.5851 108.1382 115.6589 107.8595 108.4053 107.198 111.6928 105.4692 108.5348 105.819 106.6695 112.6697 112.165 110.5783 110.374 111.73 111.6835 107.7754 107.4312 107.6543 111.8544 111.966 111.7945 108.6115 105.9717 106.3011 109.5627 112.277 112.4262 106.0685 107.0067 109.172 107.6884 112.1929 113.7149 108.6716 107.6894 106.7093 127.7969 115.0596 116.528 120.7449 111.8954 127.3563 111.7503 112.823 111.6168 106.0853 106.8804 107.3088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">13 13 13 7 7 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 7 7 27 27 28 28 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 11 17 4 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 11 17 1 11 17 1 11 17 12 27 28 12 27 28 12 27 28 2 3 2 3 2 3 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-70.1091 168.7264 50.9393 7.5263 -173.0967 -113.1805 126.8582 13.1205 7.0302 -112.9311 133.3312 127.9505 7.9892 -105.7485 57.8766 177.7832 -61.566 -66.5413 53.3653 174.0161 176.0494 -64.0441 56.6068 -177.3614 -55.1837 63.9751 -56.8185 65.3592 -175.482 61.5254 -176.297 -57.1381 -55.862 61.7194 -174.7076 -173.9137 -56.3323 67.2407 68.9552 -173.4634 -49.8904 140.3366 -102.8155 22.7383 -99.3423 17.5056 143.0595 15.7205 132.5684 -101.8778 165.9839 -74.4771 46.7454 47.5333 167.0724 -71.7051 -78.8758 40.6633 161.8857 -83.6671 88.0502 154.5793 -33.7034 39.3445 -148.9382 66.8323 -52.6097 -173.5388 -113.8413 126.7167 5.7876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 36929 LenC2= 7001 LenP2D= 23089.</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= 182 RedAO= T EigKep= 3.14D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 31 out of a maximum of 166</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="87">0.00027 0.00035 0.00310 0.00317 0.00412 0.00593 0.00889 0.00942 0.01735 0.02816 0.03477 0.03811 0.04191 0.04577 0.04946 0.05131 0.05325 0.05536 0.05761 0.05837 0.05964 0.05999 0.06022 0.06211 0.06533 0.06689 0.06944 0.07539 0.07698 0.07993 0.09125 0.09274 0.12009 0.13731 0.14505 0.15086 0.15593 0.15744 0.15849 0.15976 0.16027 0.16052 0.16101 0.16199 0.16221 0.16608 0.16780 0.17916 0.18241 0.19321 0.21544 0.23274 0.24780 0.25053 0.25376 0.26380 0.26658 0.27452 0.28796 0.29535 0.29694 0.30006 0.30555 0.31052 0.31176 0.31402 0.32115 0.32379 0.32667 0.33149 0.33232 0.33248 0.33342 0.33351 0.33466 0.33515 0.33697 0.33880 0.33943 0.34101 0.34747 0.35562 0.58978 0.76864 0.82452 0.97645 1.00143</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56439814D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00197094 0.00000269 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000198 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">3.64790 3.48728 2.46808 2.44875 2.38045 2.99734 2.88250 2.89586 2.90022 2.93544 2.08747 2.07789 2.91265 2.07873 2.07936 2.08231 2.08168 2.08339 2.07899 2.09208 2.09764 2.08327 2.08288 2.96984 2.08361 2.08569 2.86441 2.09078 2.08161 2.08528 1.73490 1.89007 1.99940 1.89106 1.88125 1.90804 1.89275 2.04780 1.83239 1.83203 1.88001 1.93953 1.92850 1.91461 1.90594 1.80159 1.96676 1.95868 1.90866 1.88915 1.89798 1.90396 1.92889 1.93105 1.91222 1.86721 1.89433 1.91811 1.91716 1.92071 1.94454 1.88814 1.89028 1.89081 1.91333 1.95674 1.92293 1.83065 1.91390 1.94114 1.92856 1.92198 1.92571 2.23924 2.00950 2.02385 2.13806 1.98531 2.15964 1.89853 1.95961 1.91527 1.89063 1.87689 1.92077 -1.29231 2.82750 0.79842 0.10448 -3.01741 -2.07928 2.11760 0.08366 0.02068 -2.06563 2.18362 2.13608 0.04977 -1.98416 1.06683 -3.12017 -1.03544 -1.10533 0.99086 3.07559 3.12384 -1.06316 1.02157 3.08007 -1.13531 0.99516 -1.09827 0.96953 3.10000 0.96559 3.03339 -1.11932 -0.99811 1.07451 -3.12309 -3.05450 -0.98188 1.10371 1.18190 -3.02867 -0.94308 2.31139 -1.84437 0.31950 -1.91089 0.21653 2.38040 0.20381 2.33123 -1.78808 3.12137 -1.09066 1.04412 0.98905 3.06021 -1.08819 -1.20219 0.86897 3.00375 -1.61845 1.38040 2.60349 -0.68084 0.47164 -2.81270 1.79890 -0.29337 -2.43536 -1.32272 2.86820 0.72621</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">-0.00008 0.00004 0.00005 0.00023 -0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00051 0.00008 0.00008 -0.00008 -0.00001 -0.00014 0.00001 -0.00003 0.00007 0.00003 -0.00001 0.00001 0.00018 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00008 -0.00001 -0.00001 -0.00013 0.00000 0.00001 -0.00005 0.00008 0.00001 -0.00007 0.00012 0.00004 0.00013 -0.00009 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00006 -0.00003 0.00002 0.00019 -0.00010 0.00025 -0.00015 -0.00016 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00011 -0.00006 -0.00014 0.00003 -0.00009 -0.00002 -0.00005 0.00011 -0.00001 0.00006 0.00014 -0.00008 -0.00015 0.00009 0.00002 -0.00003 -0.00011 0.00003 0.00010 0.00001 -0.00004 0.00003 -0.00009 -0.00001 0.00012 -0.00030 0.00003 0.00025 -0.00070 -0.00057 -0.00067 0.00015 0.00024 0.00101 0.00107 0.00103 0.00108 0.00114 0.00110 0.00104 0.00110 0.00106 -0.00015 -0.00016 -0.00013 -0.00031 -0.00032 -0.00029 -0.00024 -0.00025 -0.00022 -0.00048 -0.00053 -0.00040 -0.00037 -0.00042 -0.00029 -0.00042 -0.00046 -0.00033 -0.00077 -0.00070 -0.00067 -0.00076 -0.00069 -0.00066 -0.00070 -0.00063 -0.00060 0.00000 -0.00010 -0.00033 -0.00003 -0.00012 -0.00036 -0.00007 -0.00017 -0.00040 -0.00005 0.00010 -0.00008 -0.00012 0.00003 -0.00015 0.00019 0.00034 0.00016 0.00053 0.00063 0.00049 0.00059 0.00045 0.00055 -0.00359 -0.00315 -0.00354 -0.00350 -0.00306 -0.00345</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00035 0.00011 0.00014 0.00017 -0.00002 -0.00015 -0.00005 0.00005 -0.00006 0.00007 0.00001 0.00004 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00019 -0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00004 -0.00005 0.00016 0.00002 -0.00024 0.00001 0.00010 -0.00004 -0.00006 0.00003 0.00010 -0.00011 0.00008 -0.00004 0.00032 0.00015 0.00000 -0.00035 0.00002 -0.00011 0.00005 0.00000 -0.00001 -0.00008 0.00000 0.00005 -0.00008 -0.00002 0.00008 0.00010 -0.00008 0.00000 -0.00013 0.00004 0.00009 -0.00002 0.00006 -0.00004 -0.00006 0.00015 -0.00013 0.00007 0.00009 -0.00012 -0.00006 0.00003 0.00000 0.00000 -0.00009 0.00008 0.00000 0.00011 -0.00002 0.00012 -0.00017 -0.00004 -0.00154 -0.00141 -0.00136 0.00047 0.00097 0.00179 0.00194 0.00194 0.00193 0.00209 0.00208 0.00172 0.00187 0.00186 0.00026 0.00018 0.00023 0.00013 0.00006 0.00011 0.00012 0.00005 0.00009 -0.00081 -0.00075 -0.00071 -0.00059 -0.00053 -0.00049 -0.00049 -0.00042 -0.00038 -0.00066 -0.00074 -0.00071 -0.00077 -0.00085 -0.00082 -0.00082 -0.00090 -0.00087 -0.00092 -0.00074 -0.00113 -0.00100 -0.00082 -0.00121 -0.00108 -0.00089 -0.00129 0.00055 0.00067 0.00054 0.00027 0.00039 0.00026 0.00057 0.00069 0.00056 0.00152 0.00129 0.00134 0.00111 0.00138 0.00115 0.00094 0.00072 0.00072 0.00144 0.00122 0.00122</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">-0.00086 0.00019 0.00022 0.00008 -0.00003 -0.00029 -0.00004 0.00002 0.00001 0.00009 0.00001 0.00005 0.00027 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00032 -0.00002 0.00008 -0.00010 0.00008 0.00000 -0.00003 0.00007 0.00020 0.00014 -0.00033 -0.00002 0.00010 -0.00008 -0.00002 0.00003 0.00014 -0.00017 0.00005 -0.00003 0.00051 0.00005 0.00025 -0.00050 -0.00014 -0.00010 0.00002 0.00001 0.00001 -0.00008 -0.00001 0.00006 -0.00005 0.00001 0.00019 0.00004 -0.00022 0.00003 -0.00022 0.00002 0.00004 0.00009 0.00004 0.00002 0.00008 0.00008 -0.00027 0.00016 0.00011 -0.00014 -0.00018 0.00006 0.00010 0.00001 -0.00013 0.00010 -0.00009 0.00010 0.00009 -0.00018 -0.00014 0.00020 -0.00224 -0.00199 -0.00203 0.00063 0.00121 0.00280 0.00301 0.00297 0.00302 0.00322 0.00318 0.00276 0.00297 0.00293 0.00010 0.00002 0.00010 -0.00018 -0.00026 -0.00018 -0.00013 -0.00021 -0.00013 -0.00130 -0.00127 -0.00111 -0.00096 -0.00094 -0.00077 -0.00090 -0.00088 -0.00071 -0.00143 -0.00144 -0.00138 -0.00153 -0.00154 -0.00148 -0.00152 -0.00153 -0.00147 -0.00092 -0.00084 -0.00146 -0.00103 -0.00094 -0.00157 -0.00114 -0.00106 -0.00168 0.00049 0.00077 0.00046 0.00014 0.00042 0.00011 0.00076 0.00104 0.00073 0.00205 0.00191 0.00183 0.00170 0.00183 0.00170 -0.00265 -0.00243 -0.00282 -0.00207 -0.00184 -0.00223</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">3.64704 3.48746 2.46830 2.44883 2.38041 2.99705 2.88246 2.89588 2.90023 2.93554 2.08748 2.07794 2.91291 2.07876 2.07937 2.08230 2.08167 2.08341 2.07897 2.09207 2.09758 2.08326 2.08287 2.96952 2.08359 2.08577 2.86431 2.09086 2.08161 2.08524 1.73496 1.89027 1.99955 1.89073 1.88123 1.90813 1.89267 2.04779 1.83242 1.83217 1.87984 1.93958 1.92847 1.91512 1.90598 1.80185 1.96626 1.95854 1.90856 1.88917 1.89799 1.90397 1.92880 1.93104 1.91228 1.86716 1.89434 1.91830 1.91720 1.92049 1.94457 1.88792 1.89030 1.89085 1.91341 1.95678 1.92295 1.83073 1.91397 1.94087 1.92872 1.92209 1.92557 2.23906 2.00956 2.02395 2.13807 1.98518 2.15974 1.89844 1.95971 1.91536 1.89045 1.87674 1.92097 -1.29455 2.82551 0.79640 0.10511 -3.01621 -2.07648 2.12061 0.08663 0.02369 -2.06241 2.18680 2.13884 0.05274 -1.98124 1.06694 -3.12015 -1.03534 -1.10551 0.99059 3.07540 3.12372 -1.06337 1.02144 3.07878 -1.13659 0.99405 -1.09923 0.96859 3.09923 0.96469 3.03251 -1.12003 -0.99954 1.07307 -3.12447 -3.05603 -0.98342 1.10223 1.18038 -3.03019 -0.94455 2.31047 -1.84521 0.31804 -1.91192 0.21558 2.37883 0.20267 2.33017 -1.78977 3.12186 -1.08989 1.04458 0.98920 3.06063 -1.08809 -1.20142 0.87001 3.00448 -1.61640 1.38231 2.60533 -0.67915 0.47347 -2.81101 1.79624 -0.29580 -2.43818 -1.32478 2.86636 0.72397</array>
                     </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">0.000229 0.000025 0.008341 0.001971</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">-2.244635e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">7 13 12 12 13 6 8 9 10 7 15 16 11 17 18 19 20 21 22 23 24 25 26 12 27 28 14 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9304 1.8454 1.3061 1.2958 1.2597 1.5861 1.5254 1.5324 1.5347 1.5534 1.1046 1.0996 1.5413 1.1 1.1003 1.1019 1.1016 1.1025 1.1002 1.1071 1.11 1.1024 1.1022 1.5716 1.1026 1.1037 1.5158 1.1064 1.1015 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 6 6 6 8 8 9 5 5 5 7 7 15 1 1 1 6 6 11 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 12 12 27 2 2 3 1 1 4 13 13 13 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 8 9 10 9 10 10 7 15 16 15 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 3 11 11 4 14 14 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">99.4022 108.293 114.5574 108.3499 107.7879 109.3224 108.4465 117.3306 104.9884 104.9676 107.7167 111.1269 110.4948 109.6992 109.2022 103.2238 112.6871 112.2244 109.3583 108.2401 108.7463 109.0889 110.517 110.641 109.562 106.9832 108.5369 109.8996 109.8454 110.0486 111.4139 108.1824 108.3052 108.3354 109.6256 112.1127 110.1759 104.8887 109.6583 111.2193 110.4982 110.1213 110.3352 128.299 115.136 115.9581 122.5018 113.7498 123.7381 108.7777 112.2774 109.7368 108.3253 107.5376 110.052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 13 13 7 7 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 7 7 27 27 28 28 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 11 17 4 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 11 17 1 11 17 1 11 17 12 27 28 12 27 28 12 27 28 2 3 2 3 2 3 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-74.0438 162.0036 45.7463 5.9862 -172.8851 -119.1339 121.3294 4.7934 1.1848 -118.3519 125.1121 122.3886 2.8519 -113.6841 61.1249 -178.7727 -59.3265 -63.3305 56.7719 176.2181 178.9829 -60.9147 58.5315 176.4752 -65.0486 57.0186 -62.9264 55.5499 177.617 55.3245 173.8007 -64.1321 -57.1873 61.5648 -178.9399 -175.0097 -56.2575 63.2377 67.718 -173.5298 -54.0345 132.4331 -105.6749 18.3058 -109.4861 12.406 136.3867 11.6775 133.5696 -102.4497 178.8412 -62.49 59.8239 56.6686 175.3373 -62.3488 -68.8802 49.7885 172.1024 -92.7302 79.0911 149.1692 -39.0095 27.0228 -161.1559 103.0693 -16.8091 -139.536 -75.786 164.3356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.520424"
                                 y3="-1.429885"
                                 z3="0.221909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.78021"
                                 y3="-0.382423"
                                 z3="1.44144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.165513"
                                 y3="-0.706556"
                                 z3="-0.737439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.369871"
                                 y3="0.825466"
                                 z3="-0.817132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.817291"
                                 y3="1.895737"
                                 z3="0.240684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.19097"
                                 y3="0.627651"
                                 z3="0.856132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.094715"
                                 y3="-0.585701"
                                 z3="-0.077276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.258793"
                                 y3="2.9604"
                                 z3="0.146086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.395198"
                                 y3="1.70352"
                                 z3="-1.140496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.925701"
                                 y3="2.374516"
                                 z3="1.15263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.160701"
                                 y3="-1.623227"
                                 z3="0.202796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.536983"
                                 y3="-0.874567"
                                 z3="0.317608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.714652"
                                 y3="-0.267965"
                                 z3="-0.448999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.085057"
                                 y3="-0.82821"
                                 z3="-0.458069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.831447"
                                 y3="0.318191"
                                 z3="1.745817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.798734"
                                 y3="0.896958"
                                 z3="1.282912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.107392"
                                 y3="-0.290025"
                                 z3="-1.157068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.114829"
                                 y3="2.593382"
                                 z3="-0.465036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.119463"
                                 y3="3.881932"
                                 z3="-0.324184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.653567"
                                 y3="3.229686"
                                 z3="1.139117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7870"
                                 y3="2.643355"
                                 z3="-1.554545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.65238"
                                 y3="1.290662"
                                 z3="-1.845165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.266626"
                                 y3="0.977629"
                                 z3="-1.135068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.678955"
                                 y3="1.531724"
                                 z3="1.313909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.555633"
                                 y3="2.646641"
                                 z3="2.150488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.478905"
                                 y3="3.222932"
                                 z3="0.729593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.233221"
                                 y3="-2.374768"
                                 z3="-0.603003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.002198"
                                 y3="-2.180275"
                                 z3="1.143243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.177167"
                                 y3="-1.673295"
                                 z3="-1.163586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.394859"
                                 y3="-1.216956"
                                 z3="0.526546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.830249"
                                 y3="-0.074227"
                                 z3="-0.762442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1661999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">0.74107 1.22730 0.97827 1.00720 1.07831 0.85939 1.79037 1.80059 1.80550 0.21188 0.21024 0.20983 0.60058 0.73056 0.78889 0.28965 0.62359 0.80870 1.13238 0.85937 0.95408 0.85298 1.22872 1.10836 1.09228 0.45971 0.39989 0.28427 1.13239 0.85934 0.95784 0.84541 1.17854 1.13159 1.11675 0.38800 0.42389 0.30449 1.13241 0.85926 0.96940 0.83620 1.29585 1.08740 1.03811 0.39515 0.21032 0.35065 1.15944 0.83086 0.83354 0.75008 0.99881 0.99755 1.00386 0.13929 0.18097 0.14596 1.17438 0.81406 0.73036 0.65477 0.94157 0.76465 0.90173 0.22521 0.00137 0.15949 1.17437 0.81400 0.71769 0.73688 0.81167 0.87134 0.92801 0.07831 0.08691 0.26339 1.17428 0.81419 0.73301 0.71661 0.85557 0.84598 0.97273 0.14120 0.14182 0.22713 1.17424 0.81419 0.72743 0.74254 0.95813 0.98564 0.73916 0.20903 0.25025 0.07069 1.17427 0.81420 0.73042 0.72801 0.83998 0.97583 0.86061 0.13691 0.23751 0.12772 1.17426 0.81413 0.72602 0.64577 0.86442 0.87689 0.93860 0.08954 0.14834 0.22675 1.17447 0.81394 0.79603 0.21075 0.84911 0.79499 0.86292 0.17202 0.16415 0.07658 1.17457 0.81397 0.79920 0.41128 0.93083 0.85638 0.72608 0.06556 0.07351 0.18688 1.17415 0.81429 0.72593 0.70638 0.87463 0.94438 0.93992 0.12034 0.22965 0.20649 0.48292 0.18767 0.51059 0.21512 0.50609 0.18506 0.49703 0.18321 0.51066 0.24458 0.51027 0.24239 0.51059 0.24663 0.50979 0.24410 0.47658 0.16133 0.47076 0.16102 0.51084 0.25122 0.51182 0.25701 0.50968 0.25340 0.50888 0.26209 0.50047 0.23607 0.50234 0.24065 0.50382 0.24451</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.1822 5.9542 -0.1903</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.1211</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.3294 -78.7518 -95.2880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.5190 2.2398 3.0975</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.2063 16.3712 -0.1649 -14.5190 2.2398 3.0975</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">176.1951 -8.4520 -26.9720 -11.7140 -6.4476 -11.8066 22.1382 -7.0624 -2.5777 7.8012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2726.9997 -1270.7548 -438.0558 13.0553 128.1815 144.1785 -17.9371 162.4397 -7.6045 -631.1269 -558.4815 -286.8962 4.9221 41.9978 27.1266</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.596684"
                                 y3="-1.497371"
                                 z3="0.414145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.07514"
                                 y3="-0.356663"
                                 z3="1.318114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.975254"
                                 y3="-0.825326"
                                 z3="-0.973851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.171752"
                                 y3="0.723387"
                                 z3="-1.078474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.788418"
                                 y3="1.913099"
                                 z3="0.263903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240455"
                                 y3="0.613334"
                                 z3="0.989256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.132889"
                                 y3="-0.684329"
                                 z3="0.142228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.297418"
                                 y3="2.98321"
                                 z3="0.31422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.175517"
                                 y3="1.707628"
                                 z3="-1.204517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.024534"
                                 y3="2.407632"
                                 z3="1.027347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.233518"
                                 y3="-1.708614"
                                 z3="0.481462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.58493"
                                 y3="-0.93858"
                                 z3="0.256586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.636325"
                                 y3="-0.32923"
                                 z3="-0.565677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.078699"
                                 y3="-0.77154"
                                 z3="-0.71232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.955042"
                                 y3="0.421149"
                                 z3="1.809416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.739676"
                                 y3="0.905377"
                                 z3="1.393133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.147024"
                                 y3="-0.478302"
                                 z3="-0.938228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.180256"
                                 y3="2.603523"
                                 z3="-0.221693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.083765"
                                 y3="3.897475"
                                 z3="-0.168506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.544043"
                                 y3="3.197005"
                                 z3="1.366335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.595462"
                                 y3="2.661741"
                                 z3="-1.56338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.267301"
                                 y3="1.461431"
                                 z3="-1.774488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.933615"
                                 y3="0.904919"
                                 z3="-1.285594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.766439"
                                 y3="1.582496"
                                 z3="1.056906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.716989"
                                 y3="2.665998"
                                 z3="2.053989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.416415"
                                 y3="3.299681"
                                 z3="0.512028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.16175"
                                 y3="-2.570421"
                                 z3="-0.202544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.157584"
                                 y3="-2.043973"
                                 z3="1.530234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.223226"
                                 y3="-1.183714"
                                 z3="-1.728845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.353649"
                                 y3="-1.548334"
                                 z3="0.018698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.74801"
                                 y3="0.099616"
                                 z3="-0.60848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1661999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.893293 0.000000 4.825017 2.341522 0.000000 2.736857 5.868562 5.375977 0.000000 4.164444 3.390026 3.716618 3.461213 0.000000 2.856731 3.014047 3.660964 3.179050 1.586124 0.000000 1.930388 3.185422 3.056886 2.963638 2.681633 1.553370 0.000000 4.666228 4.851463 5.184057 3.249542 1.525356 2.522160 3.696700 0.000000 4.536209 3.772735 3.115785 3.491250 1.532423 2.623826 2.936368 2.470467 0.000000 5.360810 2.971472 3.919270 4.987983 1.534729 2.530591 3.731217 2.496257 2.488384 0.000000 2.838873 2.432968 2.435524 4.465858 3.655441 2.575941 1.541305 4.938111 3.810065 4.226959 0.000000 4.221726 1.306053 1.295821 5.212538 3.370398 2.905479 2.467839 4.867411 3.335219 3.479260 1.571572 0.000000 1.845388 6.014171 5.648232 1.259679 4.176734 3.403249 2.880237 4.149332 4.368872 5.634868 4.239679 5.320613 0.000000 2.820665 7.447966 7.059004 2.450576 5.643503 4.844411 4.298293 5.426786 5.830550 7.098100 5.524750 6.735773 1.515779 0.000000 3.484080 2.311100 3.658077 4.267095 2.154597 1.104641 2.162761 3.220003 3.284422 2.387794 2.525253 2.629958 4.370589 5.755016 0.000000 2.732413 4.018855 4.732721 2.862307 2.150753 1.099574 2.203020 2.382653 3.325561 3.167243 3.399645 3.967987 2.993070 4.288829 1.811032 0.000000 2.430624 3.698613 2.849663 2.615425 2.752326 2.217114 1.100015 3.707858 2.430431 3.964485 2.170174 2.753693 2.812124 4.241905 3.001908 2.852375 0.000000 4.170736 5.407597 5.439762 2.291735 2.142001 2.728675 3.559040 1.100349 2.705225 3.445164 4.991519 5.191520 3.292340 4.475794 3.667105 2.384423 3.431142 0.000000 5.680472 5.408886 5.595903 3.998779 2.149712 3.485763 4.592592 1.101910 2.657193 2.723285 5.759568 5.461132 5.041990 6.278657 4.093427 3.474107 4.443410 1.809666 0.000000 4.904273 5.072412 5.834472 3.839963 2.153886 2.726349 4.125704 1.101580 3.432843 2.708433 5.292241 5.303308 4.532620 5.706483 3.185742 2.300120 4.392774 1.810752 1.800149 0.000000 5.603447 4.427552 3.796183 4.264299 2.133248 3.542310 4.030435 2.685464 1.102482 2.638284 4.838634 4.153749 5.277246 6.686390 4.099529 4.156759 3.514065 3.083524 2.399571 3.667044 0.000000 4.125417 4.555613 3.633632 2.641614 2.151884 2.891067 2.880305 2.645263 1.100153 3.439977 4.008999 3.905985 3.619217 5.000208 3.794673 3.370018 2.115741 2.410595 2.923555 3.679031 1.802587 0.000000 4.595990 3.110300 2.043512 4.114595 2.174590 2.850747 2.794101 3.443284 1.107081 2.759730 3.231591 2.490185 4.788084 6.267940 3.281879 3.784450 2.286016 3.703152 3.691236 4.292455 1.810507 1.823547 0.000000 5.379179 1.980874 3.156767 5.448270 2.156552 2.706372 3.593149 3.449754 2.767802 1.110021 3.675920 2.651279 5.956285 7.451681 2.279508 3.586695 3.884428 4.272437 3.749334 3.696170 3.066245 3.778510 2.576822 0.000000 5.568049 3.394491 4.789612 5.358019 2.152559 2.743581 4.170000 2.680532 3.439408 1.102420 4.673737 4.120311 5.897913 7.284169 2.383218 3.093820 4.615710 3.684652 3.020503 2.422209 3.619412 4.267296 3.781685 1.808176 0.000000 6.255099 3.801650 4.419934 5.497114 2.152801 3.489844 4.606906 2.739374 2.649715 1.102215 5.146183 4.249295 6.313527 7.762755 3.479192 4.058319 4.639670 3.736178 2.502347 3.082968 2.321260 3.636758 3.033056 1.835248 1.807870 0.000000 3.023359 3.297603 2.632312 4.767459 4.523152 3.522140 2.175952 5.765330 4.393842 5.199812 1.102600 2.213402 4.424949 5.564005 3.611123 4.271157 2.438824 5.679354 6.557202 6.215651 5.423606 4.418923 3.721124 4.626874 5.728902 6.045073 0.000000 3.021659 2.563012 3.325577 5.054515 4.171127 2.862703 2.196632 5.372922 4.642596 4.563035 1.103700 2.209387 4.661216 5.836676 2.489135 3.509567 3.092873 5.489441 6.272130 5.512735 5.648533 4.899148 4.150551 3.995464 4.771906 5.583551 1.810990 0.000000 3.404336 7.951988 7.246831 2.875511 6.219154 5.526473 4.767183 6.078597 6.146642 7.715495 5.910755 7.095986 2.145078 1.106391 6.473742 5.123101 4.496861 5.086682 6.841295 6.504401 6.976534 5.211881 6.516559 8.016716 8.025975 8.319085 5.766326 6.349390 0.000000 2.785647 7.635147 7.431063 3.335443 6.203426 5.169195 4.570643 6.088943 6.532168 7.572863 5.608589 6.969381 2.185615 1.101541 5.938664 4.579363 4.724058 5.231264 7.027270 6.232774 7.457856 5.798912 6.873813 7.847014 7.665223 8.341486 5.613665 5.736208 1.789934 0.000000 3.677905 8.069797 7.787029 2.692042 5.890824 5.263216 5.000130 5.382774 6.166777 7.339633 6.343212 7.456420 2.155216 1.103482 6.202774 4.552191 4.940048 4.375846 6.161442 5.582747 6.907674 5.326111 6.763957 7.838328 7.447904 7.926219 6.497626 6.636649 1.782569 1.806823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8318782 0.4344229 0.3350069</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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 36929 LenC2= 6992 LenP2D= 22954.</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= 182 RedAO= T EigKep= 3.75D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</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">-1030.27028917882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.61670768351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.653581495308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.67979489748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.063087213969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.60129420029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.078500697192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.64400934824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.042715147955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.65955114333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015541795085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68486712890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025315985567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68869029057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003823161676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68976620199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001075911418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68982703148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060829493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68984142049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014389012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68984644627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005025776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68984748560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001039333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996169879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114213188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996216893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996204820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000120726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996223146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996224527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996224566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996224574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996224575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.68996224578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1030.68996225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.027460316009e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.673190848017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.490524353514e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.21911912e+00 2.34255825e+00 -7.48644269e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007456424 -0.033346219 0.010790964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015283148 0.023465341 0.068839690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039203969 0.006153483 -0.066321080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014756709 0.078401303 -0.031704452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001321946 0.015855079 0.001077282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001863375 -0.009384005 0.030269792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031988 0.007211153 -0.012813001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019903452 0.009681618 -0.007170484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021472288 -0.016592635 -0.020760271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031768261 -0.009588419 0.013733449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019838955 -0.019511315 0.000887551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042620840 -0.031015940 -0.003452181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010291469 -0.055537380 0.022141792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029159391 -0.004152616 -0.003879678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004672243 0.006390902 -0.017581426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741734 0.003910886 -0.008781024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622246 -0.005614488 0.012991405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008799363 -0.002628774 0.004291704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006707382 -0.001862545 0.000216770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003910643 -0.003850411 0.002684252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047668 0.006743204 0.005957482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904658 0.007047907 0.004210346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012624963 0.006885627 0.005298767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014992232 0.007715707 -0.005324563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008276279 0.000661792 -0.000484482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005350474 0.004798312 -0.006381455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003267033 0.002949223 -0.002302832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004983767 0.004041344 0.002318318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893382 -0.000572149 -0.000504803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003073815 -0.000585647 0.002132504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876823 0.002329660 -0.000380339</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078401303</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019292508</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">-1030.71950304792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71958704488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083996954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71958428311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002761760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71958763101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003347900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987082045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283189433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987096699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987093152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987132762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987141249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987141311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987141333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987141336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71987141336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1030.71987141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026591652552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.632568635723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470732993578e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-88.113782 -18.793871 -18.676684 -18.674040 -14.146887 -10.033656 -9.971827 -9.970019 -9.961312 -9.952631 -9.948864 -9.947422 -9.929807 -9.887646 -7.715183 -5.737465 -5.732607 -5.726541 -0.989600 -0.940635 -0.897446 -0.816548 -0.767282 -0.721033 -0.698158 -0.689632 -0.676179 -0.653304 -0.591494 -0.544988 -0.500409 -0.494870 -0.484639 -0.474508 -0.445861 -0.432719 -0.424548 -0.416088 -0.412776 -0.405441 -0.400972 -0.384405 -0.376559 -0.373428 -0.371545 -0.366211 -0.364024 -0.348554 -0.335496 -0.328985 -0.325353 -0.305380 -0.286402 -0.280283 -0.243649 -0.242673 -0.171905 -0.153382 -0.144064 -0.089154 -0.040940 -0.002250 0.009237 0.031950 0.038694 0.045005 0.050975 0.060375 0.079852 0.089051 0.101045 0.104631 0.121948 0.122801 0.125685 0.139154 0.141746 0.147021 0.150358 0.158642 0.163178 0.170134 0.178615 0.190236 0.195622 0.212376 0.218253 0.226787 0.231772 0.243308 0.248533 0.254492 0.266284 0.272468 0.287593 0.292618 0.307097 0.313268 0.316455 0.319545 0.324961 0.336183 0.341928 0.362443 0.367217 0.372195 0.386080 0.396693 0.422474 0.430962 0.440641 0.454579 0.463529 0.479864 0.502205 0.539113 0.549194 0.562916 0.583695 0.600000 0.612820 0.622310 0.669063 0.689631 0.696425 0.711003 0.745789 0.751133 0.773274 0.798631 0.820088 0.847810 0.864708 0.888653 0.895982 0.912226 0.919633 0.944799 0.951896 0.960805 0.972019 1.009658 1.023392 1.035829 1.049502 1.061444 1.063983 1.114888 1.126310 1.146271 1.161802 1.170492 1.183986 1.213662 1.238213 1.282514 1.317640 1.351556 1.356854 1.380987 1.575929 1.609363 1.723027 1.770282 5.107495 5.131769 5.223728 7.409817 22.352028 22.437233 22.485522 22.542656 22.570804 22.582440 22.595426 22.617580 22.659655 31.431147 41.487399 41.598480 41.636653 191.660015</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">121.095862 29.117100 29.118423 29.118331 22.050801 15.957868 15.955656 15.957441 15.958511 15.957911 15.955424 15.955181 15.955012 15.955939 18.392130 17.453345 17.460974 17.469930 2.652675 1.781723 2.471269 2.807784 1.676785 1.628475 1.433502 1.415395 1.687302 1.626727 1.535395 1.505718 1.638939 1.200428 1.352290 1.263881 1.470045 1.101578 1.158675 1.573184 1.637957 1.277851 1.259841 1.301989 1.265104 1.245000 1.181929 1.268028 1.476785 1.566679 1.731199 1.586209 1.666327 1.829104 2.093577 1.720121 2.171769 2.129227 2.348185 2.252887 2.418454 2.080183 2.083126 2.037435 2.047831 1.870116 1.977367 1.593832 1.664593 1.569663 1.262191 1.130993 1.290607 1.166294 1.048083 1.312911 1.311719 1.179570 1.209299 1.125461 1.177503 1.316088 1.433589 1.387296 1.485655 1.632769 1.576717 1.503193 1.519412 1.407366 1.323529 1.243611 1.615100 1.698171 1.354372 1.656924 1.549586 1.840048 1.969594 1.559210 1.770051 1.963522 1.552721 1.076447 1.804703 2.238922 1.888591 1.540812 2.050536 2.330448 2.467324 2.343226 1.717705 2.125883 2.849713 2.286074 2.044583 2.243861 3.076824 2.245260 2.410735 2.368024 2.391850 2.367035 2.543259 2.614093 2.441903 2.504243 2.646614 2.587351 2.582797 2.771812 2.658643 2.922988 2.908554 2.920175 2.792747 2.989447 2.972947 2.909277 2.988691 3.031661 2.863903 3.051602 2.873918 2.571194 2.881570 2.624670 2.950339 2.673975 2.743495 2.709214 2.700691 2.646649 2.740634 2.652147 2.679946 2.747019 2.746250 2.830904 3.090502 2.857616 4.208549 5.072025 5.090153 5.256694 13.849583 13.876189 13.877048 29.753752 57.406981 57.407874 57.386890 57.399631 57.398456 57.393244 57.390818 57.397775 57.379654 80.068912 105.847175 105.849013 105.842063 495.233822</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.026591652552D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6244.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 05:57:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.238089 -0.372028 -0.338241 -0.174758 -0.040350 -0.367596 -0.482564 -0.622525 -0.671301 -0.625459 -0.504711 0.085050 -0.038256 -0.736157 0.329415 0.274292 0.308855 0.319759 0.244767 0.247348 0.242777 0.246113 0.362087 0.368220 0.237936 0.231164 0.236915 0.229029 0.263452 0.257004 0.251674</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="54">-10.03366 -9.97183 -9.97002 -9.96131 -9.95263 -9.94886 -9.94742 -9.92981 -9.88765 -7.71518 -5.73747 -5.73261 -5.72654 -0.98960 -0.94064 -0.89745 -0.81655 -0.76728 -0.72103 -0.69816 -0.68963 -0.67618 -0.65330 -0.59149 -0.54499 -0.50041 -0.49487 -0.48464 -0.47451 -0.44586 -0.43272 -0.42455 -0.41609 -0.41278 -0.40544 -0.40097 -0.38440 -0.37656 -0.37343 -0.37155 -0.36621 -0.36402 -0.34855 -0.33550 -0.32899 -0.32535 -0.30538 -0.28640 -0.28028 -0.24365 -0.24267 -0.17191 -0.15338 -0.14406</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.08915 -0.04094 -0.00225 0.00924 0.03195 0.03869 0.04501 0.05098 0.06037 0.07985 0.08905 0.10105 0.10463 0.12195 0.12280 0.12568 0.13915 0.14175 0.14702 0.15036 0.15864 0.16318 0.17013 0.17861 0.19024 0.19562 0.21238 0.21825 0.22679 0.23177 0.24331 0.24853 0.25449 0.26628 0.27247 0.28759 0.29262 0.30710 0.31327 0.31645 0.31955 0.32496 0.33618 0.34193 0.36244 0.36722 0.37220 0.38608 0.39669 0.42247 0.43096 0.44064 0.45458 0.46353 0.47986 0.50220 0.53911 0.54919 0.56292 0.58370 0.60000 0.61282 0.62231 0.66906 0.68963 0.69642 0.71100 0.74579 0.75113 0.77327 0.79863 0.82009 0.84781 0.86471 0.88865 0.89598 0.91223 0.91963 0.94480 0.95190 0.96080 0.97202 1.00966 1.02339 1.03583 1.04950 1.06144 1.06398 1.11489 1.12631 1.14627 1.16180 1.17049 1.18399 1.21366 1.23821 1.28251 1.31764 1.35156 1.35685 1.38099 1.57593 1.60936 1.72303 1.77028 5.10750 5.13177 5.22373 7.40982 22.35203 22.43723 22.48552 22.54266 22.57080 22.58244 22.59543 22.61758 22.65966 31.43115 41.48740 41.59848 41.63665 191.66002</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-88.11378 -18.79387 -18.67668 -18.67404 -14.14689 -10.03366 -9.97183 -9.97002 -9.96131 -9.95263 -9.94886 -9.94742 -9.92981 -9.88765 -7.71518 -5.73747 -5.73261 -5.72654 -0.98960 -0.94064 -0.89745 -0.81655 -0.76728 -0.72103 -0.69816 -0.68963 -0.67618 -0.65330 -0.59149 -0.54499 -0.50041 -0.49487 -0.48464 -0.47451 -0.44586 -0.43272 -0.42455 -0.41609 -0.41278 -0.40544 -0.40097 -0.38440 -0.37656 -0.37343 -0.37155 -0.36621 -0.36402 -0.34855 -0.33550 -0.32899 -0.32535 -0.30538 -0.28640 -0.28028 -0.24365 -0.24267 -0.17191 -0.15338 -0.14406 -0.08915 -0.04094 -0.00225 0.00924 0.03195 0.03869 0.04501 0.05098 0.06037 0.07985 0.08905 0.10105 0.10463 0.12195 0.12280 0.12568 0.13915 0.14175 0.14702 0.15036 0.15864 0.16318 0.17013 0.17861 0.19024 0.19562 0.21238 0.21825 0.22679 0.23177 0.24331 0.24853 0.25449 0.26628 0.27247 0.28759 0.29262 0.30710 0.31327 0.31645 0.31955 0.32496 0.33618 0.34193 0.36244 0.36722 0.37220 0.38608 0.39669 0.42247 0.43096 0.44064 0.45458 0.46353 0.47986 0.50220 0.53911 0.54919 0.56292 0.58370 0.60000 0.61282 0.62231 0.66906 0.68963 0.69642 0.71100 0.74579 0.75113 0.77327 0.79863 0.82009 0.84781 0.86471 0.88865 0.89598 0.91223 0.91963 0.94480 0.95190 0.96080 0.97202 1.00966 1.02339 1.03583 1.04950 1.06144 1.06398 1.11489 1.12631 1.14627 1.16180 1.17049 1.18399 1.21366 1.23821 1.28251 1.31764 1.35156 1.35685 1.38099 1.57593 1.60936 1.72303 1.77028 5.10750 5.13177 5.22373 7.40982 22.35203 22.43723 22.48552 22.54266 22.57080 22.58244 22.59543 22.61758 22.65966 31.43115 41.48740 41.59848 41.63665 191.66002</array>
                        <matrix cols="182"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">0.74111 1.22725 0.97900 1.00693 1.08508 0.86536 1.79074 1.80018 1.80322 0.21217 0.21068 0.21037 0.59976 0.71958 0.75637 0.36284 0.66658 0.76303 1.13250 0.85928 0.95903 0.88011 1.18405 1.09090 1.10547 0.44206 0.40361 0.34450 1.13251 0.85925 0.96243 0.87289 1.19772 1.13676 1.04411 0.44758 0.44439 0.27670 1.13251 0.85920 0.97047 0.87361 1.26667 1.05124 1.05880 0.40197 0.25643 0.35944 1.15951 0.83081 0.83390 0.76628 0.98911 0.98149 0.99634 0.15100 0.20149 0.16930 1.17443 0.81404 0.73848 0.64966 0.95627 0.76327 0.87377 0.20900 0.01238 0.14793 1.17447 0.81401 0.71997 0.75014 0.77092 0.84950 0.94311 0.10736 0.08627 0.25162 1.17431 0.81418 0.73726 0.71578 0.85450 0.84292 0.97142 0.13965 0.13932 0.21011 1.17429 0.81414 0.73404 0.75284 0.98219 0.98921 0.69973 0.20412 0.23851 0.05210 1.17432 0.81414 0.73753 0.73316 0.80974 0.96756 0.88502 0.11075 0.22220 0.13771 1.17432 0.81412 0.72973 0.65438 0.84467 0.87828 0.93750 0.07316 0.14780 0.21698 1.17464 0.81397 0.79527 0.26242 0.81584 0.77623 0.84312 0.17203 0.17228 0.06147 1.17476 0.81398 0.79866 0.45866 0.90014 0.80497 0.72461 0.06970 0.08821 0.17372 1.17420 0.81432 0.72855 0.70661 0.85423 0.94263 0.94048 0.11255 0.21813 0.21214 0.50104 0.18052 0.51519 0.22256 0.51054 0.14545 0.50365 0.18578 0.51070 0.24881 0.51103 0.24511 0.51136 0.26382 0.50861 0.22711 0.48915 0.15276 0.48389 0.14759 0.51101 0.26088 0.51150 0.26955 0.50928 0.25877 0.50956 0.26668 0.49928 0.24025 0.50627 0.24694 0.50245 0.24839</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.199749 -0.401495 -0.374334 -0.230354 -0.079233 -0.339225 -0.467369 -0.599458 -0.641184 -0.592137 -0.470926 0.112730 -0.007413 -0.703850 0.318436 0.262251 0.344010 0.310578 0.240489 0.243859 0.224815 0.264280 0.358093 0.368516 0.228106 0.218945 0.231950 0.223753 0.260475 0.246790 0.249151</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">3.45201202e+00 2.49370715e+00 2.92278273e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.7741 6.3384 0.7429</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8495</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.3524 -77.5865 -96.4637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.7197 0.0586 2.9593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.5516 18.2144 -0.6628 -13.7197 0.0586 2.9593</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">187.6516 3.6163 -23.2530 -9.7521 1.0229 -18.8153 25.2615 -5.0708 -1.1200 11.5156</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2758.1280 -1304.3554 -490.8848 29.1270 147.0290 133.9225 -8.8431 168.3174 1.8891 -642.3120 -580.5955 -306.1125 9.8669 49.0746 21.9637</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">-1030.7198714</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.664E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.212E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.0491673,13.5419582,-0.4927909,-10.2002733,0.0435591,2.2001843</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.452012 2.4937071 0.2922783</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.5966844"
                        y3="-1.49737141"
                        z3="0.41414472">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000088687 -0.000009731 0.000008579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040330 0.000043752 0.000025489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000071648 0.000026272 -0.000210492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005665 -0.000046319 0.000003700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026730 0.000006767 0.000027457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000097082 0.000060623 0.000005141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000146196 -0.000046189 -0.000001256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022248 -0.000009330 0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000035058 -0.000031162 -0.000062967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019632 -0.000019972 -0.000043570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000096591 0.000064472 -0.000065384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000176077 -0.000109751 0.000229913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051022 0.000099751 -0.000020904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000062172 -0.000036407 0.000030037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012137 -0.000003292 0.000011173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007859 0.000003966 0.000013955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010526 0.000009860 -0.000008962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005523 0.000010137 -0.000015794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000813 -0.000009123 -0.000015562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000598 -0.000003718 -0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019407 -0.000002411 0.000003143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001742 -0.000004585 0.000019377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016598 -0.000005177 0.000005835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007446 0.000023966 0.000013843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008249 0.000000811 -0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001408 -0.000007056 -0.000005906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011982 -0.000014891 0.000035204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014687 -0.000012648 0.000034102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014711 0.000006609 -0.000004809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005530 0.000006850 0.000013864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008293 0.000007925 -0.000007805</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.07513985"
                        y3="-0.35666303"
                        z3="1.31811388"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.97525353"
                        y3="-0.82532576"
                        z3="-0.97385062"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.17175205"
                        y3="0.72338736"
                        z3="-1.07847423"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.7884183"
                        y3="1.91309862"
                        z3="0.2639027"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2404547"
                        y3="0.61333418"
                        z3="0.98925591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13288854"
                        y3="-0.68432947"
                        z3="0.14222822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.29741796"
                        y3="2.98320953"
                        z3="0.31421997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.17551703"
                        y3="1.70762804"
                        z3="-1.20451713"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02453372"
                        y3="2.40763187"
                        z3="1.02734729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.23351751"
                        y3="-1.70861407"
                        z3="0.48146166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5849303"
                        y3="-0.93858"
                        z3="0.25658579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63632454"
                        y3="-0.32922983"
                        z3="-0.56567733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.07869888"
                        y3="-0.77153978"
                        z3="-0.71231954"/>
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                        id="a15"
                        x3="-0.95504191"
                        y3="0.42114903"
                        z3="1.80941611"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.73967623"
                        y3="0.90537684"
                        z3="1.39313271"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14702366"
                        y3="-0.47830164"
                        z3="-0.938228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.18025634"
                        y3="2.60352309"
                        z3="-0.22169271"/>
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                        id="a19"
                        x3="-0.08376475"
                        y3="3.89747505"
                        z3="-0.16850554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.54404253"
                        y3="3.19700492"
                        z3="1.36633528"/>
                  <atom elementType="H"
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                        x3="-1.59546156"
                        y3="2.66174093"
                        z3="-1.56337969"/>
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                        id="a22"
                        x3="-0.26730106"
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                        z3="-1.77448799"/>
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                        x3="-1.9336147"
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                        z3="-1.28559428"/>
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                        x3="-2.76643903"
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                        z3="1.05690605"/>
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                        id="a25"
                        x3="-1.71698852"
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                        z3="2.05398908"/>
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                        x3="-2.416415"
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                        z3="0.51202794"/>
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                        x3="-1.16174986"
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                        x3="-1.15758405"
                        y3="-2.04397346"
                        z3="1.5302336"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.22322578"
                        y3="-1.18371419"
                        z3="-1.72884529"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3536487"
                        y3="-1.54833421"
                        z3="0.01869757"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.74801014"
                        y3="0.09961559"
                        z3="-0.60847983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1661999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195942</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17NO3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.59668"
                        y3="-1.49737"
                        z3="0.41415"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.07514"
                        y3="-0.35666"
                        z3="1.31811"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.97525"
                        y3="-0.82533"
                        z3="-0.97385"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.17175"
                        y3="0.72339"
                        z3="-1.07847"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.78842"
                        y3="1.9131"
                        z3="0.2639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24046"
                        y3="0.61333"
                        z3="0.98926"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13289"
                        y3="-0.68433"
                        z3="0.14223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.29742"
                        y3="2.98321"
                        z3="0.31422"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.17552"
                        y3="1.70763"
                        z3="-1.20452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02453"
                        y3="2.40763"
                        z3="1.02735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.23352"
                        y3="-1.70861"
                        z3="0.48146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58493"
                        y3="-0.93858"
                        z3="0.25659"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63633"
                        y3="-0.32923"
                        z3="-0.56568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.0787"
                        y3="-0.77154"
                        z3="-0.71232"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.95504"
                        y3="0.42115"
                        z3="1.80942"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.73968"
                        y3="0.90538"
                        z3="1.39313"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14702"
                        y3="-0.4783"
                        z3="-0.93823"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.18026"
                        y3="2.60352"
                        z3="-0.22169"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.08377"
                        y3="3.89748"
                        z3="-0.16851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.54404"
                        y3="3.1970"
                        z3="1.36634"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.59546"
                        y3="2.66174"
                        z3="-1.56338"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2673"
                        y3="1.46143"
                        z3="-1.77449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.93362"
                        y3="0.90492"
                        z3="-1.28559"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.76644"
                        y3="1.5825"
                        z3="1.05691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.71699"
                        y3="2.6660"
                        z3="2.05399"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.41642"
                        y3="3.29968"
                        z3="0.51203"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.16175"
                        y3="-2.57042"
                        z3="-0.20254"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.15758"
                        y3="-2.04397"
                        z3="1.53023"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.22323"
                        y3="-1.18371"
                        z3="-1.72885"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.35365"
                        y3="-1.54833"
                        z3="0.0187"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.74801"
                        y3="0.09962"
                        z3="-0.60848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 17 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1661999999999</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/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/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-25646.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=000195942-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">000195942</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000526 0.000105 0.091137 0.030805</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.665391e-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">1104.5240986272</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.596684"
                                 y3="-1.497371"
                                 z3="0.414145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.07514"
                                 y3="-0.356663"
                                 z3="1.318114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.975254"
                                 y3="-0.825326"
                                 z3="-0.973851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.171752"
                                 y3="0.723387"
                                 z3="-1.078474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.788418"
                                 y3="1.913099"
                                 z3="0.263903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240455"
                                 y3="0.613334"
                                 z3="0.989256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.132889"
                                 y3="-0.684329"
                                 z3="0.142228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.297418"
                                 y3="2.98321"
                                 z3="0.31422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.175517"
                                 y3="1.707628"
                                 z3="-1.204517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.024534"
                                 y3="2.407632"
                                 z3="1.027347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.233518"
                                 y3="-1.708614"
                                 z3="0.481462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.58493"
                                 y3="-0.93858"
                                 z3="0.256586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.636325"
                                 y3="-0.32923"
                                 z3="-0.565677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.078699"
                                 y3="-0.77154"
                                 z3="-0.71232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.955042"
                                 y3="0.421149"
                                 z3="1.809416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.739676"
                                 y3="0.905377"
                                 z3="1.393133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.147024"
                                 y3="-0.478302"
                                 z3="-0.938228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.180256"
                                 y3="2.603523"
                                 z3="-0.221693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.083765"
                                 y3="3.897475"
                                 z3="-0.168506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.544043"
                                 y3="3.197005"
                                 z3="1.366335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.595462"
                                 y3="2.661741"
                                 z3="-1.56338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.267301"
                                 y3="1.461431"
                                 z3="-1.774488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.933615"
                                 y3="0.904919"
                                 z3="-1.285594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.766439"
                                 y3="1.582496"
                                 z3="1.056906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.716989"
                                 y3="2.665998"
                                 z3="2.053989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.416415"
                                 y3="3.299681"
                                 z3="0.512028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.16175"
                                 y3="-2.570421"
                                 z3="-0.202544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.157584"
                                 y3="-2.043973"
                                 z3="1.530234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.223226"
                                 y3="-1.183714"
                                 z3="-1.728845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.353649"
                                 y3="-1.548334"
                                 z3="0.018698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.74801"
                                 y3="0.099616"
                                 z3="-0.60848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1661999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.893293 0.000000 4.825018 2.341522 0.000000 2.736856 5.868562 5.375977 0.000000 4.164444 3.390026 3.716619 3.461213 0.000000 2.856730 3.014047 3.660964 3.179050 1.586124 0.000000 1.930388 3.185422 3.056886 2.963638 2.681633 1.553369 0.000000 4.666228 4.851464 5.184058 3.249542 1.525355 2.522160 3.696700 0.000000 4.536208 3.772735 3.115785 3.491250 1.532423 2.623826 2.936367 2.470467 0.000000 5.360810 2.971472 3.919270 4.987984 1.534729 2.530592 3.731217 2.496257 2.488383 0.000000 2.838873 2.432967 2.435524 4.465859 3.655441 2.575941 1.541306 4.938112 3.810065 4.226958 0.000000 4.221726 1.306053 1.295822 5.212537 3.370398 2.905479 2.467838 4.867411 3.335219 3.479260 1.571571 0.000000 1.845388 6.014171 5.648233 1.259679 4.176734 3.403249 2.880238 4.149333 4.368872 5.634869 4.239680 5.320613 0.000000 2.820665 7.447966 7.059004 2.450576 5.643503 4.844412 4.298294 5.426787 5.830550 7.098100 5.524751 6.735773 1.515779 0.000000 3.484079 2.311100 3.658078 4.267095 2.154597 1.104641 2.162761 3.220004 3.284422 2.387794 2.525253 2.629958 4.370589 5.755016 0.000000 2.732413 4.018855 4.732721 2.862307 2.150752 1.099574 2.203020 2.382653 3.325561 3.167243 3.399645 3.967987 2.993070 4.288829 1.811032 0.000000 2.430624 3.698613 2.849663 2.615425 2.752327 2.217114 1.100015 3.707859 2.430432 3.964485 2.170174 2.753692 2.812125 4.241905 3.001908 2.852376 0.000000 4.170735 5.407597 5.439762 2.291735 2.142000 2.728675 3.559039 1.100349 2.705224 3.445164 4.991519 5.191519 3.292340 4.475795 3.667105 2.384423 3.431143 0.000000 5.680471 5.408887 5.595904 3.998779 2.149712 3.485763 4.592591 1.101910 2.657192 2.723285 5.759568 5.461132 5.041991 6.278658 4.093427 3.474107 4.443411 1.809666 0.000000 4.904272 5.072412 5.834472 3.839963 2.153886 2.726349 4.125703 1.101580 3.432843 2.708433 5.292242 5.303308 4.532620 5.706483 3.185742 2.300119 4.392774 1.810751 1.800149 0.000000 5.603447 4.427552 3.796183 4.264300 2.133248 3.542311 4.030435 2.685464 1.102483 2.638284 4.838635 4.153749 5.277247 6.686391 4.099530 4.156760 3.514066 3.083525 2.399571 3.667045 0.000000 4.125417 4.555613 3.633633 2.641614 2.151884 2.891067 2.880304 2.645264 1.100153 3.439977 4.008999 3.905985 3.619217 5.000208 3.794673 3.370018 2.115741 2.410595 2.923555 3.679030 1.802588 0.000000 4.595990 3.110300 2.043512 4.114595 2.174591 2.850746 2.794101 3.443284 1.107081 2.759730 3.231591 2.490185 4.788085 6.267940 3.281878 3.784450 2.286016 3.703152 3.691236 4.292456 1.810507 1.823547 0.000000 5.379179 1.980874 3.156768 5.448270 2.156553 2.706371 3.593149 3.449754 2.767801 1.110021 3.675920 2.651279 5.956285 7.451682 2.279508 3.586695 3.884428 4.272436 3.749334 3.696171 3.066245 3.778510 2.576822 0.000000 5.568048 3.394490 4.789613 5.358019 2.152559 2.743581 4.169999 2.680533 3.439408 1.102420 4.673737 4.120311 5.897913 7.284170 2.383218 3.093820 4.615710 3.684652 3.020503 2.422210 3.619412 4.267296 3.781685 1.808175 0.000000 6.255098 3.801650 4.419934 5.497114 2.152800 3.489844 4.606906 2.739374 2.649715 1.102214 5.146183 4.249295 6.313527 7.762756 3.479191 4.058318 4.639670 3.736178 2.502347 3.082968 2.321260 3.636758 3.033056 1.835247 1.807870 0.000000 3.023359 3.297603 2.632312 4.767458 4.523152 3.522140 2.175952 5.765330 4.393841 5.199812 1.102600 2.213402 4.424949 5.564005 3.611122 4.271156 2.438824 5.679353 6.557201 6.215651 5.423606 4.418923 3.721124 4.626874 5.728902 6.045072 0.000000 3.021659 2.563012 3.325578 5.054515 4.171127 2.862702 2.196632 5.372922 4.642596 4.563035 1.103700 2.209387 4.661216 5.836677 2.489135 3.509567 3.092873 5.489441 6.272130 5.512735 5.648533 4.899148 4.150551 3.995464 4.771905 5.583551 1.810990 0.000000 3.404337 7.951988 7.246832 2.875511 6.219154 5.526473 4.767183 6.078597 6.146642 7.715495 5.910756 7.095986 2.145078 1.106390 6.473742 5.123101 4.496862 5.086682 6.841295 6.504400 6.976534 5.211881 6.516560 8.016716 8.025975 8.319085 5.766326 6.349390 0.000000 2.785647 7.635147 7.431064 3.335443 6.203426 5.169196 4.570644 6.088944 6.532168 7.572863 5.608589 6.969381 2.185614 1.101542 5.938664 4.579364 4.724059 5.231264 7.027270 6.232774 7.457857 5.798912 6.873814 7.847014 7.665223 8.341486 5.613665 5.736209 1.789934 0.000000 3.677905 8.069797 7.787029 2.692042 5.890824 5.263217 5.000131 5.382774 6.166777 7.339634 6.343213 7.456420 2.155216 1.103482 6.202774 4.552191 4.940049 4.375845 6.161441 5.582746 6.907674 5.326111 6.763957 7.838328 7.447904 7.926219 6.497626 6.636649 1.782569 1.806824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.953949"
                                 y3="-1.298646"
                                 z3="-0.552835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.934737"
                                 y3="-1.233601"
                                 z3="-0.754911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.403487"
                                 y3="-1.525146"
                                 z3="1.506837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.238535"
                                 y3="1.083035"
                                 z3="0.765112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.072898"
                                 y3="1.531155"
                                 z3="-0.136884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.364506"
                                 y3="0.334074"
                                 z3="-0.899097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.146386"
                                 y3="-0.855307"
                                 z3="-0.040425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.266978"
                                 y3="2.801808"
                                 z3="-0.387168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.188555"
                                 y3="1.341175"
                                 z3="1.379312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484603"
                                 y3="1.703291"
                                 z3="-0.713816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.740308"
                                 y3="-2.108937"
                                 z3="-0.173878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.180387"
                                 y3="-1.630328"
                                 z3="0.234705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.843117"
                                 y3="0.122688"
                                 z3="0.218299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.352998"
                                 y3="0.006369"
                                 z3="0.152611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.130749"
                                 y3="-0.056502"
                                 z3="-1.592318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.458669"
                                 y3="0.801252"
                                 z3="-1.458731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.244196"
                                 y3="-0.589337"
                                 z3="1.022461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.745717"
                                 y3="2.652446"
                                 z3="0.01645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.765142"
                                 y3="3.643016"
                                 z3="0.12117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.228348"
                                 y3="2.99634"
                                 z3="-1.470747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.750803"
                                 y3="2.205226"
                                 z3="1.770161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.175688"
                                 y3="1.329522"
                                 z3="1.808614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.732385"
                                 y3="0.402724"
                                 z3="1.601093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.023929"
                                 y3="0.739434"
                                 z3="-0.60312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.393268"
                                 y3="1.95581"
                                 z3="-1.783031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.983498"
                                 y3="2.522617"
                                 z3="-0.170967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.383088"
                                 y3="-2.891111"
                                 z3="0.516284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.745558"
                                 y3="-2.485938"
                                 z3="-1.211181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.730091"
                                 y3="-0.300942"
                                 z3="1.146321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.682552"
                                 y3="-0.738931"
                                 z3="-0.588547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.792862"
                                 y3="0.991314"
                                 z3="-0.079927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1661999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,11,6,13,7,12,5,4,2,3,1/E:(2,3,4)(12,13)/CRV:7.3,9.3,10.4,11.1,12.1,13.1/rA:31SO1O1O1N4CCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;s2s3s11;s1s4;s13;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8318782 0.4344229 0.3350069</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= 7503 NPrTT= 36929 LenC2= 6992 LenP2D= 22954.</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= 182 RedAO= T EigKep= 3.75D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</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">-1030.28176251389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.07910447805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.202658035842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.32962000961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.250515531567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.55292299578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.776697013834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.65595560193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.103032606156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.69328969619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037334094252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71450136942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021211673230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71784877786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003347408443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71939573522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001546957365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71965673578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261000559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71972790286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071167073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71975159683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023693972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71975812373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006526902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990912296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150999232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990909888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990933716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990968729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990975712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990975825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990975858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990975862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.71990975867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1030.71990976</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026591511487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.632568522939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470733003066e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   402653184 MDV=   263863182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863182 LenY=   263829617</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652688 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=141742797.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.56D-15 1.04D-09 XBig12= 2.42D+02 5.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.56D-15 1.04D-09 XBig12= 1.24D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.56D-15 1.04D-09 XBig12= 2.98D-01 6.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.56D-15 1.04D-09 XBig12= 1.24D-04 8.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.56D-15 1.04D-09 XBig12= 1.12D-08 8.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.56D-15 1.04D-09 XBig12= 5.56D-13 7.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.56D-15 1.04D-09 XBig12= 2.30D-16 1.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 433 with 96 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 135.33 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">168.036 -1.961 131.934 -1.219 6.326 106.010</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">267.399 -8.540 243.753 -6.771 34.535 223.733</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">PT1649.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 06:04:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-88.11377 -18.79386 -18.67669 -18.67404 -14.14691 -10.03365 -9.97183 -9.97002 -9.96131 -9.95263 -9.94886 -9.94743 -9.92980 -9.88765 -7.71518 -5.73746 -5.73260 -5.72653 -0.98959 -0.94064 -0.89745 -0.81655 -0.76728 -0.72103 -0.69817 -0.68964 -0.67618 -0.65330 -0.59149 -0.54499 -0.50041 -0.49487 -0.48464 -0.47451 -0.44586 -0.43272 -0.42454 -0.41609 -0.41278 -0.40544 -0.40097 -0.38441 -0.37656 -0.37343 -0.37155 -0.36621 -0.36402 -0.34855 -0.33550 -0.32899 -0.32536 -0.30538 -0.28640 -0.28028 -0.24364 -0.24266 -0.17191 -0.15339 -0.14407</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.08915 -0.04094 -0.00225 0.00923 0.03195 0.03869 0.04500 0.05097 0.06037 0.07986 0.08905 0.10106 0.10464 0.12196 0.12280 0.12569 0.13915 0.14175 0.14702 0.15035 0.15864 0.16318 0.17013 0.17860 0.19023 0.19561 0.21237 0.21826 0.22677 0.23177 0.24331 0.24854 0.25449 0.26628 0.27246 0.28759 0.29262 0.30710 0.31327 0.31645 0.31954 0.32496 0.33618 0.34193 0.36244 0.36722 0.37219 0.38608 0.39668 0.42247 0.43096 0.44065 0.45454 0.46353 0.47982 0.50221 0.53910 0.54920 0.56290 0.58368 0.59997 0.61281 0.62230 0.66907 0.68961 0.69642 0.71101 0.74577 0.75114 0.77327 0.79862 0.82010 0.84782 0.86472 0.88866 0.89595 0.91221 0.91963 0.94480 0.95190 0.96078 0.97202 1.00965 1.02338 1.03583 1.04949 1.06145 1.06398 1.11488 1.12629 1.14627 1.16180 1.17049 1.18399 1.21365 1.23821 1.28251 1.31764 1.35156 1.35685 1.38098 1.57593 1.60937 1.72299 1.77030 5.10750 5.13177 5.22374 7.40982 22.35203 22.43723 22.48552 22.54265 22.57080 22.58244 22.59543 22.61758 22.65966 31.43112 41.48741 41.59847 41.63665 191.66002</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.199788 -0.401429 -0.374292 -0.230361 -0.079441 -0.338879 -0.467495 -0.599393 -0.641197 -0.592097 -0.471002 0.112598 -0.007454 -0.703834 0.318387 0.262176 0.344046 0.310565 0.240477 0.243865 0.224835 0.264275 0.358132 0.368547 0.228107 0.218929 0.231973 0.223772 0.260477 0.246781 0.249145</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.199788 -0.401429 -0.374292 -0.230361 -0.079441 0.241684 -0.123450 0.195514 0.206046 0.223486 -0.015257 0.112598 -0.007454 0.052568</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">-2.74188969e+00 3.14550700e+00 -8.99169645e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68036437e+02 -1.96094080e+00 1.31934392e+02 -1.21907745e+00 6.32604376e+00 1.06010366e+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">-10.4423 -0.0015 0.0017 0.0021 6.0307 13.6249 23.2230 45.7886 60.0430</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">22.5082 45.6646 60.0163 79.4225 83.6433 114.8453 133.9105 138.5701 190.8427 199.2054 238.0600 247.1773 275.3256 332.0817 340.5080 364.6832 370.1270 375.5203 384.5335 430.5313 443.3580 452.5888 471.0368 504.5221 514.2490 589.9560 595.6219 647.8006 721.2729 749.6880 836.6236 849.0284 895.1818 907.6672 928.4004 962.3208 967.6768 1007.6812 1020.2389 1068.2987 1079.7251 1109.1419 1114.5688 1128.5280 1144.1354 1209.6632 1218.3470 1233.7936 1236.5811 1252.0121 1255.2967 1299.3914 1327.1356 1377.3416 1401.6311 1423.8483 1438.3705 1441.6542 1445.6730 1452.6193 1453.2070 1454.3906 1471.5046 1478.4064 1486.4968 1490.9031 1505.4754 1523.7445 1546.7003 1592.8527 2907.5939 2941.8600 2993.4230 3010.3304 3012.7189 3025.7475 3069.6622 3082.5216 3086.1047 3086.9150 3105.5328 3110.2083 3119.2398 3121.6220 3126.8843 3131.1405 3137.6737</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.5063 2.6978 1.5251 5.1245 2.8599 4.2289 5.1037 3.7553 8.1319 6.3655 3.2308 3.8771 1.1065 1.3155 2.1383 4.0033 2.4010 1.1250 2.4691 2.5826 2.3738 2.7988 6.1767 2.7506 3.5303 4.1691 7.3353 5.7266 4.3000 5.6472 3.3527 5.3059 3.0260 2.4868 2.3546 2.4705 2.3816 1.5477 1.8128 1.1913 3.0243 1.2797 1.9457 1.4916 1.4299 1.2553 1.5316 1.7574 2.4254 1.9036 1.6808 1.2638 1.1979 1.1913 1.1648 1.1392 1.1033 1.1600 1.0610 1.0818 1.0680 1.0880 1.1526 1.0584 1.0771 1.0484 1.0763 1.0479 3.8944 8.9363 1.0541 1.0485 1.0365 1.0344 1.0612 1.0579 1.0858 1.0922 1.0959 1.0866 1.1033 1.1036 1.1019 1.1047 1.1035 1.1041 1.1055</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0016 0.0033 0.0032 0.0190 0.0118 0.0329 0.0539 0.0425 0.1745 0.1488 0.1079 0.1396 0.0494 0.0855 0.1461 0.3137 0.1938 0.0935 0.2151 0.2820 0.2749 0.3378 0.8075 0.4125 0.5501 0.8549 1.5332 1.4159 1.3180 1.8700 1.3826 2.2535 1.4287 1.2071 1.1958 1.3480 1.3139 0.9259 1.1117 0.8010 2.0773 0.9276 1.4241 1.1192 1.1028 1.0822 1.3395 1.5762 2.1851 1.7581 1.5605 1.2572 1.2431 1.3316 1.3483 1.3608 1.3449 1.4205 1.3065 1.3449 1.3288 1.3560 1.4705 1.3629 1.4022 1.3730 1.4373 1.4335 5.4892 13.3586 5.2507 5.3466 5.4720 5.5231 5.6751 5.7062 6.0284 6.1148 6.1496 6.1008 6.2691 6.2898 6.3168 6.3427 6.3569 6.3779 6.4123</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">6.3049 0.6113 3.4685 0.9665 2.5215 5.6303 3.4738 2.7504 39.2957 12.2837 6.3439 12.1912 0.7503 3.2052 3.9578 0.9876 1.1966 1.2313 0.6382 1.8663 0.2256 6.6071 1.3542 4.4710 3.1327 64.4267 51.4155 2.1895 1.2276 2.9332 25.0557 38.7227 21.9758 16.0105 12.2686 36.3304 29.4997 7.4798 3.5977 0.3991 40.9945 31.1723 142.8179 8.8825 5.6506 1.7151 34.7343 81.3591 105.8173 34.4454 0.5044 2.6276 0.7098 41.2452 26.6213 5.0320 25.2534 81.8624 28.8022 26.7917 33.2353 3.3719 60.9471 3.1606 4.4013 1.8411 17.8986 55.3585 231.5573 170.7236 115.4885 143.0198 1.6879 16.7097 37.4183 15.6113 5.6879 14.0201 5.4601 4.0211 12.2719 0.7031 7.0334 3.9141 13.6268 21.2520 0.5455</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">16 8 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.00 -0.06 0.09 0.04 -0.16 -0.19 0.03 0.25 -0.14 0.01 0.05 -0.11 -0.03 -0.01 0.09 -0.07 0.01 0.07 0.00 -0.04 0.05 0.09 0.03 -0.04 -0.18 0.04 0.11 0.04 -0.12 0.21 0.02 -0.01 -0.03 0.03 0.03 -0.13 0.01 0.01 -0.03 0.01 0.03 -0.05 -0.12 0.07 -0.02 -0.12 0.03 0.17 0.05 -0.08 0.06 0.05 0.14 -0.08 0.13 0.03 -0.07 0.15 -0.04 -0.05 -0.23 0.06 0.14 -0.22 0.03 0.00 -0.18 0.04 0.16 -0.04 -0.16 0.18 0.14 -0.06 0.21 0.07 -0.19 0.28 0.09 -0.03 -0.01 -0.04 -0.01 -0.03 -0.02 0.17 -0.02 0.01 -0.05 0.04 0.03 0.01 -0.19 0.00 -0.03 0.07 -0.06 0.05 -0.06 0.13 -0.06 -0.03 -0.05 0.03 -0.05 0.00 -0.01 0.03 -0.03 0.00 0.05 -0.01 0.00 0.07 -0.04 -0.01 0.11 0.11 -0.03 0.01 -0.04 0.03 -0.07 0.00 0.00 0.07 0.02 0.00 -0.01 -0.02 0.02 -0.05 -0.02 0.06 -0.19 -0.05 -0.01 0.03 -0.04 0.00 0.07 -0.01 0.01 0.07 -0.01 -0.04 0.15 -0.02 -0.02 0.11 -0.10 0.02 0.12 0.14 -0.04 -0.01 0.14 -0.03 0.09 0.11 -0.04 -0.03 -0.02 0.04 -0.11 -0.12 0.03 -0.06 -0.02 0.04 -0.10 0.03 0.02 0.10 -0.05 -0.02 0.08 -0.16 0.47 -0.11 0.02 -0.19 0.05 0.06 0.00 -0.61 0.00 0.00 -0.01 0.04 0.01 0.04 -0.07 0.00 0.01 0.06 -0.04 0.08 -0.02 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.04 -0.02 -0.01 -0.04 -0.05 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.06 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.06 0.01 0.02 0.01 -0.02 0.01 -0.02 -0.04 0.03 -0.03 -0.03 -0.03 -0.01 -0.05 -0.04 0.00 -0.04 -0.01 -0.02 -0.04 -0.08 0.02 0.00 -0.06 -0.02 -0.04 -0.04 0.02 0.00 0.00 0.01 0.03 0.01 0.01 0.01 -0.03 0.01 0.03 0.00 -0.04 -0.10 0.05 0.03 -0.08 -0.05 0.62 0.15 0.01 -0.29 0.37 0.12 -0.03 -0.52 0.00 0.05 -0.09 -0.07 -0.07 -0.08 0.11 0.14 -0.02 0.02 -0.18 0.32 -0.01 -0.02 -0.02 0.04 -0.05 0.00 -0.02 0.00 0.03 -0.04 -0.05 -0.06 -0.03 0.03 -0.01 0.00 -0.01 0.01 -0.02 -0.02 0.15 0.00 0.02 0.01 0.01 -0.03 0.06 0.01 0.12 -0.18 0.08 -0.09 0.06 0.08 -0.07 -0.08 -0.10 0.07 0.00 -0.03 -0.06 -0.06 -0.07 -0.02 -0.08 -0.04 -0.08 -0.07 -0.05 0.05 -0.02 -0.04 0.02 -0.03 -0.02 0.04 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