<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278784</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.8866"
                        y3="1.83945"
                        z3="-0.42064"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.07925"
                        y3="1.22808"
                        z3="0.65417"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.23686"
                        y3="-2.14414"
                        z3="-1.71944"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.47175"
                        y3="2.27377"
                        z3="-1.66326"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.13147"
                        y3="2.60917"
                        z3="0.2670"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.21387"
                        y3="-3.21819"
                        z3="-1.65225"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.07076"
                        y3="0.3376"
                        z3="-0.77829"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95513"
                        y3="-1.09264"
                        z3="-0.52173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.19854"
                        y3="0.0517"
                        z3="-0.32785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.24941"
                        y3="-1.03195"
                        z3="0.16193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.44818"
                        y3="0.13343"
                        z3="0.83553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.12403"
                        y3="1.36062"
                        z3="0.66128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.2055"
                        y3="-2.1654"
                        z3="0.11019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57624"
                        y3="-2.24433"
                        z3="-1.31617"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58698"
                        y3="0.59725"
                        z3="1.64443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.82954"
                        y3="1.13944"
                        z3="2.01412"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4379"
                        y3="1.20039"
                        z3="0.20144"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.15435"
                        y3="0.58318"
                        z3="2.43542"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83535"
                        y3="0.75197"
                        z3="2.89646"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.44836"
                        y3="0.81307"
                        z3="1.07937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.22385"
                        y3="0.16656"
                        z3="3.38599"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.27785"
                        y3="-3.16232"
                        z3="-2.62709"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.07965"
                        y3="-2.79088"
                        z3="-4.05215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4770"
                        y3="-0.36563"
                        z3="-1.43717"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.28137"
                        y3="-2.5824"
                        z3="-0.91086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21494"
                        y3="-1.88392"
                        z3="0.43219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.86475"
                        y3="-2.99613"
                        z3="0.74723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.40998"
                        y3="-0.13506"
                        z3="1.64701"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.00385"
                        y3="1.54229"
                        z3="1.26198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.30248"
                        y3="0.76191"
                        z3="2.69509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.80647"
                        y3="1.2771"
                        z3="2.38503"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.67588"
                        y3="1.38735"
                        z3="-0.85319"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.60012"
                        y3="0.57979"
                        z3="3.94603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.46678"
                        y3="0.69111"
                        z3="0.71357"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.20818"
                        y3="0.05801"
                        z3="2.91012"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.98828"
                        y3="-0.80061"
                        z3="3.85724"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.34232"
                        y3="0.89695"
                        z3="4.20182"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.13429"
                        y3="-4.14475"
                        z3="-2.32977"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.36118"
                        y3="-3.11342"
                        z3="-2.42086"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.40813"
                        y3="-3.45348"
                        z3="-4.77573"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.2110"
                        y3="-1.75963"
                        z3="-4.28823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.16525"
                        y3="-2.86352"
                        z3="-4.21768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C16H19NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.30549999999977</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/C16H19NO4S2/c1-5-21-16(18)14-11(3)12(4)22-15(14)17-23(19,20)13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,13,15,22,19,20,16,17,18,10,11,12,8,9,14,7,6,4,5,3,2,1/E:(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:42SSOO1O1O1NC3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/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-20471.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=000278784.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">000278784</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 3 3 6 7 7 8 8 8 10 10 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 5 7 12 9 11 14 22 14 9 24 9 10 14 11 13 15 16 17 25 26 27 28 29 30 19 31 20 32 19 20 21 33 34 35 36 37 23 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4405 1.4497 1.7462 1.712 1.7675 1.7621 1.4023 1.4579 1.2116 1.3769 1.0458 1.3855 1.465 1.4495 1.3606 1.4837 1.4718 1.4021 1.4012 1.1055 1.0963 1.1009 1.1016 1.1014 1.1009 1.393 1.0969 1.3935 1.0972 1.4074 1.4065 1.4903 1.0893 1.089 1.0987 1.1014 1.1014 1.5154 1.1061 1.1039 1.0957 1.0971 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">4 4 4 5 5 7 9 14 1 1 9 9 9 10 2 2 7 8 8 11 2 2 10 1 1 16 10 10 10 25 25 26 3 3 6 11 11 11 28 28 29 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 18 18 18 35 35 36 3 3 3 23 23 38 22 22 22 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 7 12 7 12 12 11 22 9 24 24 10 14 14 7 8 8 11 13 13 10 15 15 16 17 17 25 26 27 26 27 27 6 8 8 28 29 30 29 30 30 19 31 31 20 32 32 20 21 21 18 33 33 18 34 34 35 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">122.2982 105.8085 109.6241 103.0443 110.8741 103.0959 91.7662 117.7966 122.8408 121.729 115.1249 112.5156 126.1715 121.3061 120.1936 110.8169 128.9878 113.3012 121.4239 125.269 111.5688 117.5085 130.9204 120.1364 120.154 119.7069 111.3814 112.7642 110.9045 107.7536 105.7265 107.985 118.7055 110.5177 130.7761 111.706 111.8634 111.8201 106.7632 106.8731 107.5089 120.2254 120.1575 119.6159 120.3286 119.9563 119.7136 119.4818 119.8107 120.7074 120.1701 119.8918 119.9381 120.085 119.844 120.0708 113.2218 111.4027 111.3625 106.8689 106.8566 106.7633 109.3284 108.7481 101.492 112.4938 113.3498 110.7808 111.5774 111.7304 110.9745 107.9618 107.4514 106.9177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">4 4 5 5 12 12 4 4 5 5 7 7 11 11 9 9 22 22 14 14 14 1 1 24 24 10 10 14 14 9 9 14 14 9 9 10 10 8 8 13 13 8 8 8 11 11 11 2 2 2 10 10 10 1 1 17 17 1 1 16 16 12 12 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 20 3 3 3 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 7 7 7 7 7 12 12 12 12 12 12 9 9 11 11 14 14 22 22 22 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">9 24 9 24 9 24 16 17 16 17 16 17 7 8 10 15 6 8 23 38 39 2 8 2 8 2 7 2 7 11 13 11 13 3 6 3 6 2 15 2 15 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">134.9918 -38.351 5.5246 -167.8182 -109.9059 76.7513 -167.9268 11.4648 -29.9311 149.4605 79.7461 -100.8622 177.8818 -1.6815 1.4193 -179.0708 -5.5628 174.7019 -83.6912 39.4841 156.314 -0.1716 179.3033 173.5761 -6.949 1.5314 -177.983 -177.5172 2.9684 -0.4845 178.6734 178.6167 -2.2254 -8.7724 171.5342 172.2562 -7.4372 -0.8068 179.7685 -179.9267 0.6486 43.5326 164.8257 -73.9276 -137.4147 -16.1216 105.1251 -176.751 -57.1329 63.5204 2.6459 122.2639 -117.0828 179.8927 0.2977 0.4983 -179.0967 -179.8865 -0.3322 -0.4922 179.062 -0.1474 179.8863 179.4498 -0.5165 0.1346 179.9864 -179.4207 0.4311 -0.2106 179.7557 179.9137 -0.12 0.217 -179.6345 -179.9084 0.24 -179.4316 -58.9461 60.1282 0.6943 121.1798 -119.7459 -171.9839 -51.0123 68.2152 67.0926 -171.9358 -52.7083 -59.5645 61.4071 -179.3654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 14292 LenP2D= 42773.</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= 284 RedAO= T EigKep= 6.94D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 27 out of a maximum of 219</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00202 0.00278 0.00549 0.00822 0.00858 0.00900 0.01049 0.01132 0.01249 0.01409 0.01559 0.01592 0.01690 0.01844 0.01888 0.01991 0.02026 0.02076 0.02090 0.02109 0.02132 0.02148 0.02156 0.02460 0.03180 0.04049 0.05152 0.05576 0.05685 0.05862 0.05985 0.07163 0.07192 0.07266 0.07309 0.07370 0.07434 0.07471 0.09954 0.10024 0.11662 0.12210 0.13413 0.14014 0.15699 0.15899 0.15985 0.15992 0.15999 0.16000 0.16001 0.16003 0.16011 0.16015 0.16021 0.16027 0.16032 0.16048 0.16109 0.16474 0.18271 0.20773 0.21963 0.22340 0.22927 0.23344 0.23766 0.24295 0.24879 0.25009 0.25065 0.25098 0.25260 0.26059 0.26681 0.27022 0.27740 0.29784 0.30628 0.31090 0.33048 0.33082 0.33274 0.33471 0.33511 0.33531 0.33534 0.33544 0.33596 0.33604 0.33644 0.33834 0.33989 0.34023 0.34078 0.34131 0.34182 0.34218 0.34897 0.34936 0.35612 0.36136 0.36982 0.39286 0.41128 0.41662 0.41872 0.44532 0.44841 0.45293 0.45513 0.45938 0.46925 0.47341 0.51780 0.56543 0.59520 0.92783 0.98120 1.03467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.60936239D-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">0.00221336 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">3.10572 3.09881 4.17330 3.55080 3.43992 3.40482 2.65802 2.83447 2.37493 2.57655 1.97668 2.69813 2.73458 2.80154 2.65159 2.85747 2.83988 2.65618 2.65181 2.08507 2.08195 2.08605 2.08144 2.09058 2.09075 2.66577 2.06852 2.67094 2.06824 2.68612 2.68200 2.86837 2.07193 2.07076 2.08419 2.08980 2.09013 2.89239 2.08546 2.08203 2.09039 2.08591 2.08484 2.11918 1.85576 1.87893 1.89449 1.86953 1.82538 1.58258 2.04529 1.94528 1.62751 1.90643 1.99274 2.14935 2.13979 2.05126 1.91946 2.31236 1.96899 2.15965 2.15451 1.96049 2.05825 2.26445 2.06187 2.06788 2.15342 1.93228 1.94996 1.93659 1.90076 1.84831 1.89258 2.13481 1.95257 2.19579 1.94023 1.94135 1.94770 1.87836 1.88110 1.87180 2.05451 2.09973 2.12868 2.05470 2.10463 2.12360 2.07183 2.10029 2.11104 2.11625 2.08139 2.08554 2.11563 2.08107 2.08649 1.94900 1.94062 1.93929 1.88196 1.88118 1.86841 1.92315 1.88482 1.80584 1.95847 1.95856 1.92567 1.90825 1.93611 1.93586 1.89586 1.88643 1.90022 2.37942 0.42230 0.07273 -1.88439 -1.91841 2.40766 -2.65964 0.47640 -0.35405 2.78199 1.65465 -1.49250 3.11722 -0.01072 -0.00811 3.13036 -0.14197 2.99403 -1.53216 0.61254 2.65396 1.54269 -1.61630 -2.96669 0.15750 0.02707 -3.09811 -3.06089 0.09712 -0.03418 3.11661 3.05411 -0.07829 -0.21446 2.92131 2.98522 -0.16220 0.02493 -3.11308 -3.12583 0.01935 1.09380 -3.06761 -0.95327 -2.03764 0.08414 2.19848 -3.12765 -1.03474 1.05487 0.01019 2.10309 -2.09048 3.13386 0.01644 -0.00188 -3.11931 -3.13330 -0.01581 0.00243 3.11992 0.00403 -3.13493 3.12103 -0.01793 -0.00515 3.13489 -3.12236 0.01767 -0.00671 3.13224 -3.14021 -0.00125 0.00728 -3.13275 3.14073 0.00070 -3.12697 -1.02405 1.05519 0.02290 2.12582 -2.07812 -3.05199 -0.96155 1.15256 1.13028 -3.06246 -0.94835 -1.04972 1.04073 -3.12835</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="209">-0.00005 -0.00008 -0.00010 0.00007 -0.00002 -0.00005 0.00005 0.00005 0.00010 -0.00014 -0.00001 0.00000 -0.00004 -0.00006 0.00008 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00008 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00026 0.00005 0.00004 -0.00003 -0.00007 0.00010 -0.00016 0.00005 0.00012 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="209">-0.00016 -0.00011 -0.00237 0.00007 0.00012 -0.00016 -0.00016 0.00029 0.00008 -0.00005 -0.00002 -0.00008 0.00000 0.00006 0.00004 -0.00008 -0.00001 -0.00012 0.00008 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00057 -0.00104 0.00005 0.00061 0.00022 -0.00059 0.00004 -0.00006 0.00016 0.00091 0.00028 0.00005 -0.00041 0.00035 -0.00016 -0.00007 0.00023 -0.00002 -0.00007 0.00008 0.00000 0.00017 -0.00016 0.00028 -0.00022 -0.00006 -0.00011 0.00008 0.00011 -0.00011 -0.00005 0.00006 0.00004 -0.00002 -0.00002 -0.00004 0.00016 -0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00009 -0.00016 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00003 0.00005 -0.00004 0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00008 -0.00019 0.00013 0.00006 0.00010 0.00006 -0.00011 0.00006 -0.00020 0.00002 0.00016 0.00106 0.00030 0.00065 -0.00010 0.00042 -0.00033 -0.00060 -0.00039 0.00031 0.00052 0.00082 0.00104 0.00088 0.00047 -0.00050 -0.00011 -0.00054 -0.00049 0.00056 0.00064 0.00062 -0.00054 -0.00002 0.00072 0.00124 -0.00035 -0.00084 -0.00005 -0.00054 -0.00002 0.00056 -0.00035 0.00024 -0.00055 -0.00050 -0.00022 -0.00016 0.00039 -0.00005 -0.00019 -0.00063 0.00063 0.00047 0.00068 0.00127 0.00112 0.00133 -0.00076 -0.00072 -0.00067 -0.00030 -0.00026 -0.00021 0.00027 0.00011 0.00004 -0.00011 -0.00025 -0.00035 -0.00003 -0.00013 -0.00005 0.00013 0.00011 0.00029 0.00001 0.00008 0.00011 0.00018 0.00004 -0.00014 0.00004 -0.00014 -0.00002 -0.00009 -0.00002 -0.00008 -0.00006 -0.00008 -0.00012 -0.00007 -0.00008 -0.00012 0.00043 0.00016 0.00033 0.00048 0.00021 0.00038 0.00021 -0.00007 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="209">0.00004 -0.00001 0.00032 0.00009 0.00002 -0.00009 0.00011 0.00011 0.00008 -0.00012 -0.00011 -0.00001 -0.00019 -0.00018 0.00012 0.00005 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00014 -0.00012 0.00009 -0.00026 0.00000 0.00017 -0.00006 -0.00014 -0.00054 -0.00038 -0.00004 -0.00002 0.00002 0.00002 -0.00032 0.00005 0.00026 0.00001 -0.00014 0.00014 0.00003 -0.00002 -0.00001 -0.00015 0.00003 0.00012 0.00004 0.00002 -0.00006 0.00001 -0.00003 0.00002 0.00005 0.00004 -0.00009 0.00003 -0.00009 0.00001 0.00002 0.00004 -0.00001 -0.00008 0.00006 0.00001 -0.00008 -0.00006 0.00014 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00010 -0.00011 -0.00002 -0.00003 -0.00015 0.00003 -0.00003 -0.00003 0.00022 -0.00184 -0.00151 -0.00175 -0.00142 -0.00171 -0.00138 -0.00253 -0.00243 -0.00229 -0.00219 -0.00251 -0.00241 -0.00054 -0.00026 0.00052 0.00024 -0.00051 -0.00046 0.00132 0.00143 0.00142 0.00047 0.00011 -0.00023 -0.00059 -0.00004 0.00030 -0.00059 -0.00025 0.00044 -0.00022 0.00099 0.00033 0.00072 0.00077 0.00013 0.00018 -0.00064 -0.00032 0.00002 0.00033 0.00122 0.00127 0.00127 0.00049 0.00054 0.00054 -0.00082 -0.00083 -0.00090 -0.00115 -0.00116 -0.00123 -0.00001 0.00032 -0.00011 0.00022 -0.00013 -0.00016 -0.00003 -0.00006 0.00026 0.00001 -0.00007 -0.00032 0.00003 0.00001 0.00007 0.00004 -0.00026 -0.00001 -0.00028 -0.00003 0.00011 0.00014 0.00013 0.00016 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00026 -0.00041 -0.00022 -0.00029 -0.00045 -0.00026 -0.00026 -0.00041 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="209">-0.00012 -0.00012 -0.00205 0.00017 0.00015 -0.00024 -0.00005 0.00041 0.00016 -0.00017 -0.00013 -0.00009 -0.00019 -0.00012 0.00016 -0.00003 0.00002 -0.00014 0.00008 0.00007 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00003 0.00003 -0.00005 0.00072 -0.00116 0.00014 0.00035 0.00022 -0.00042 -0.00002 -0.00020 -0.00038 0.00053 0.00025 0.00004 -0.00039 0.00037 -0.00048 -0.00002 0.00050 -0.00001 -0.00021 0.00022 0.00002 0.00015 -0.00018 0.00013 -0.00019 0.00006 -0.00007 0.00010 0.00005 -0.00010 -0.00008 0.00008 0.00009 0.00002 -0.00011 -0.00002 0.00007 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00016 -0.00015 -0.00007 -0.00005 0.00012 -0.00003 0.00000 0.00003 0.00000 -0.00006 0.00006 0.00005 -0.00006 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00010 -0.00013 0.00022 -0.00005 0.00008 0.00003 -0.00026 0.00009 -0.00023 -0.00001 0.00038 -0.00079 -0.00121 -0.00110 -0.00152 -0.00129 -0.00171 -0.00313 -0.00282 -0.00198 -0.00166 -0.00169 -0.00138 0.00035 0.00021 0.00002 0.00013 -0.00105 -0.00095 0.00188 0.00206 0.00204 -0.00007 0.00009 0.00049 0.00065 -0.00039 -0.00054 -0.00064 -0.00079 0.00042 0.00034 0.00064 0.00056 0.00017 0.00028 -0.00008 0.00002 -0.00024 -0.00037 -0.00017 -0.00030 0.00185 0.00175 0.00196 0.00177 0.00166 0.00187 -0.00159 -0.00156 -0.00158 -0.00145 -0.00142 -0.00144 0.00026 0.00043 -0.00007 0.00010 -0.00039 -0.00052 -0.00006 -0.00019 0.00021 0.00014 0.00004 -0.00003 0.00005 0.00009 0.00018 0.00022 -0.00022 -0.00015 -0.00025 -0.00017 0.00009 0.00005 0.00011 0.00007 -0.00007 -0.00009 -0.00012 -0.00009 -0.00012 -0.00015 0.00017 -0.00025 0.00011 0.00018 -0.00024 0.00012 -0.00005 -0.00048 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="209">3.10560 3.09869 4.17125 3.55097 3.44007 3.40457 2.65796 2.83488 2.37509 2.57638 1.97655 2.69803 2.73439 2.80142 2.65175 2.85744 2.83990 2.65604 2.65189 2.08514 2.08193 2.08603 2.08141 2.09059 2.09077 2.66583 2.06851 2.67090 2.06824 2.68609 2.68203 2.86835 2.07192 2.07077 2.08419 2.08981 2.09013 2.89235 2.08542 2.08202 2.09042 2.08594 2.08479 2.11989 1.85460 1.87908 1.89484 1.86975 1.82495 1.58256 2.04509 1.94490 1.62804 1.90668 1.99277 2.14896 2.14016 2.05078 1.91944 2.31286 1.96898 2.15943 2.15473 1.96051 2.05840 2.26427 2.06200 2.06769 2.15348 1.93221 1.95007 1.93665 1.90066 1.84823 1.89265 2.13490 1.95259 2.19568 1.94021 1.94142 1.94768 1.87835 1.88111 1.87175 2.05451 2.09989 2.12853 2.05463 2.10458 2.12371 2.07179 2.10029 2.11107 2.11625 2.08133 2.08559 2.11568 2.08102 2.08649 1.94904 1.94059 1.93930 1.88193 1.88120 1.86840 1.92311 1.88472 1.80571 1.95869 1.95851 1.92575 1.90828 1.93586 1.93595 1.89563 1.88643 1.90060 2.37864 0.42110 0.07163 -1.88591 -1.91970 2.40595 -2.66277 0.47358 -0.35602 2.78033 1.65296 -1.49388 3.11756 -0.01051 -0.00810 3.13048 -0.14302 2.99308 -1.53027 0.61460 2.65600 1.54262 -1.61621 -2.96620 0.15815 0.02668 -3.09865 -3.06153 0.09633 -0.03375 3.11695 3.05475 -0.07772 -0.21429 2.92158 2.98513 -0.16218 0.02468 -3.11345 -3.12599 0.01906 1.09565 -3.06586 -0.95131 -2.03587 0.08581 2.20035 -3.12923 -1.03630 1.05330 0.00874 2.10167 -2.09192 3.13412 0.01687 -0.00196 -3.11921 -3.13368 -0.01632 0.00237 3.11973 0.00425 -3.13479 3.12107 -0.01796 -0.00510 3.13497 -3.12218 0.01789 -0.00694 3.13209 -3.14046 -0.00143 0.00737 -3.13270 3.14084 0.00077 -3.12704 -1.02414 1.05507 0.02281 2.12570 -2.07826 -3.05182 -0.96180 1.15267 1.13046 -3.06270 -0.94823 -1.04977 1.04025 -3.12846</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">0.000255 0.000034 0.007656 0.002213</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">-6.701797e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 3 3 6 7 7 8 8 8 10 10 11 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 5 7 12 9 11 14 22 14 9 24 9 10 14 11 13 15 16 17 25 26 27 28 29 30 19 31 20 32 19 20 21 33 34 35 36 37 23 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.6435 1.6398 2.2084 1.879 1.8203 1.8018 1.4066 1.4999 1.2568 1.3635 1.046 1.4278 1.4471 1.4825 1.4032 1.5121 1.5028 1.4056 1.4033 1.1034 1.1017 1.1039 1.1015 1.1063 1.1064 1.4107 1.0946 1.4134 1.0945 1.4214 1.4193 1.5179 1.0964 1.0958 1.1029 1.1059 1.106 1.5306 1.1036 1.1018 1.1062 1.1038 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">4 4 4 5 5 7 9 14 1 1 9 9 9 10 2 2 7 8 8 11 2 2 10 1 1 16 10 10 10 25 25 26 3 3 6 11 11 11 28 28 29 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 18 18 18 35 35 36 3 3 3 23 23 38 22 22 22 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 7 12 7 12 12 11 22 9 24 24 10 14 14 7 8 8 11 13 13 10 15 15 16 17 17 25 26 27 26 27 27 6 8 8 28 29 30 29 30 30 19 31 31 20 32 32 20 21 21 18 33 33 18 34 34 35 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">121.4199 106.3274 107.6549 108.5464 107.1163 104.5864 90.6752 117.1864 111.4565 93.2497 109.2306 114.1753 123.1489 122.601 117.5286 109.9769 132.4885 112.8149 123.7385 123.4444 112.3276 117.9288 129.7433 118.1366 118.4805 123.382 110.7113 111.7246 110.9585 108.9055 105.9002 108.4366 122.3156 111.8742 125.8093 111.1669 111.2313 111.5948 107.6221 107.7789 107.2461 117.7149 120.3056 121.9644 117.7257 120.5863 121.6731 118.7071 120.3378 120.9534 121.2523 119.255 119.4925 121.2166 119.2366 119.5468 111.6694 111.1895 111.1133 107.8282 107.7839 107.0518 110.1883 107.9922 103.4671 112.2122 112.2174 110.3329 109.3347 110.9311 110.9164 108.6248 108.0847 108.8747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 5 5 12 12 4 4 5 5 7 7 11 11 9 9 22 22 14 14 14 1 1 24 24 10 10 14 14 9 9 14 14 9 9 10 10 8 8 13 13 8 8 8 11 11 11 2 2 2 10 10 10 1 1 17 17 1 1 16 16 12 12 31 31 12 12 32 32 20 20 21 21 19 19 21 21 19 19 19 20 20 20 3 3 3 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">7 7 7 7 7 7 12 12 12 12 12 12 9 9 11 11 14 14 22 22 22 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">9 24 9 24 9 24 16 17 16 17 16 17 7 8 10 15 6 8 23 38 39 2 8 2 8 2 7 2 7 11 13 11 13 3 6 3 6 2 15 2 15 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 20 32 20 32 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 35 36 37 35 36 37 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">136.3307 24.1962 4.1672 -107.9674 -109.9169 137.9485 -152.3863 27.2955 -20.2853 159.3964 94.8042 -85.514 178.6035 -0.6145 -0.4649 179.3561 -8.1344 171.5454 -87.7861 35.0959 152.0605 88.3897 -92.607 -169.979 9.0242 1.5511 -177.5085 -175.3759 5.5646 -1.9581 178.5687 174.9878 -4.4854 -12.2878 167.3786 171.0403 -9.2933 1.4283 -178.3661 -179.0967 1.1089 62.6699 -175.7609 -54.6181 -116.7482 4.8211 125.9638 -179.201 -59.2863 60.4397 0.5837 120.4985 -119.7755 179.557 0.9417 -0.108 -178.7233 -179.5248 -0.9056 0.1391 178.7583 0.2311 -179.6182 178.822 -1.0273 -0.2948 179.6159 -178.898 1.0127 -0.3847 179.4643 -179.9209 -0.0719 0.4172 -179.4932 179.9504 0.04 -179.1622 -58.6738 60.4582 1.3121 121.8006 -119.0675 -174.8664 -55.0926 66.0368 64.7603 -175.466 -54.3365 -60.1444 59.6294</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.886595"
                                 y3="1.839451"
                                 z3="-0.420637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.079247"
                                 y3="1.228083"
                                 z3="0.654174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.236864"
                                 y3="-2.144141"
                                 z3="-1.719441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.471752"
                                 y3="2.273773"
                                 z3="-1.663257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.131467"
                                 y3="2.609173"
                                 z3="0.267004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.213868"
                                 y3="-3.21819"
                                 z3="-1.652252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.070755"
                                 y3="0.3376"
                                 z3="-0.778289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.955133"
                                 y3="-1.092635"
                                 z3="-0.521726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.198544"
                                 y3="0.051696"
                                 z3="-0.327845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.249412"
                                 y3="-1.031951"
                                 z3="0.161934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.448183"
                                 y3="0.133431"
                                 z3="0.835533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.124032"
                                 y3="1.360618"
                                 z3="0.661282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.205497"
                                 y3="-2.165402"
                                 z3="0.11019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.576235"
                                 y3="-2.244335"
                                 z3="-1.31617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.586976"
                                 y3="0.597245"
                                 z3="1.644425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.829537"
                                 y3="1.139439"
                                 z3="2.014116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.437899"
                                 y3="1.200387"
                                 z3="0.201439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.154355"
                                 y3="0.583183"
                                 z3="2.435416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.835353"
                                 y3="0.75197"
                                 z3="2.896462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.448364"
                                 y3="0.813065"
                                 z3="1.079371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.223847"
                                 y3="0.166563"
                                 z3="3.385989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.277849"
                                 y3="-3.162319"
                                 z3="-2.627094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.079648"
                                 y3="-2.790877"
                                 z3="-4.052151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.476999"
                                 y3="-0.365626"
                                 z3="-1.437166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.281368"
                                 y3="-2.582398"
                                 z3="-0.91086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.214939"
                                 y3="-1.883923"
                                 z3="0.432189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.864752"
                                 y3="-2.996133"
                                 z3="0.74723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.409981"
                                 y3="-0.135056"
                                 z3="1.647014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.003845"
                                 y3="1.542286"
                                 z3="1.261982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.302475"
                                 y3="0.761914"
                                 z3="2.695091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.806472"
                                 y3="1.277101"
                                 z3="2.385031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.675881"
                                 y3="1.387354"
                                 z3="-0.853192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.600118"
                                 y3="0.579794"
                                 z3="3.94603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.466776"
                                 y3="0.691108"
                                 z3="0.713565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.20818"
                                 y3="0.058009"
                                 z3="2.910116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.988279"
                                 y3="-0.800608"
                                 z3="3.857236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.342315"
                                 y3="0.896953"
                                 z3="4.201819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.134285"
                                 y3="-4.14475"
                                 z3="-2.329766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.361184"
                                 y3="-3.113422"
                                 z3="-2.420856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.408132"
                                 y3="-3.453475"
                                 z3="-4.77573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.210998"
                                 y3="-1.759633"
                                 z3="-4.288229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.165251"
                                 y3="-2.863519"
                                 z3="-4.217676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.30549999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19NO4S2/c1-5-21-16(18)14-11(3)12(4)22-15(14)17-23(19,20)13-8-6-10(2)7-9-13/h6-9,17H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,13,15,22,19,20,16,17,18,10,11,12,8,9,14,7,6,4,5,3,2,1/E:(6,7)(8,9)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:42SSOO1O1O1NC3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.213286 0.000000 4.337978 4.516671 0.000000 1.440538 4.367327 4.737139 0.000000 1.449749 2.418917 5.152773 2.531543 0.000000 6.058835 5.010695 2.250920 6.614044 6.479051 0.000000 1.746158 2.732658 2.671972 2.548475 2.508700 4.315896 0.000000 4.084454 2.604588 2.343637 4.937544 4.201337 2.421367 2.493114 0.000000 2.748178 1.767452 2.771835 3.721751 2.834288 3.671116 1.376866 1.385464 0.000000 5.068618 2.592169 3.721825 6.045537 4.794831 3.023783 3.712573 1.465002 2.370703 0.000000 4.824808 1.762141 4.693378 5.918680 4.177694 4.352697 3.876729 2.361057 2.533970 1.360647 0.000000 1.712040 4.205374 4.850259 2.581241 2.607992 6.718281 2.708298 4.904849 3.705558 5.903189 5.708409 0.000000 6.500002 4.041361 4.370132 7.421762 6.278445 2.860271 5.033959 2.571825 3.761538 1.483741 2.526713 7.266323 0.000000 4.852300 4.024048 1.402348 5.461135 5.305689 1.211578 3.109386 1.449523 2.528081 2.540509 3.713191 5.531544 2.992282 0.000000 5.980597 2.768981 6.144450 7.103499 5.079046 5.572905 5.256559 3.804537 3.958402 2.577040 1.471829 6.825462 3.183021 5.089623 0.000000 2.703179 4.139552 5.384362 3.864944 3.009660 6.984290 3.396143 5.073103 3.979603 5.825911 5.500494 1.402072 7.139226 5.842946 6.449983 0.000000 2.702690 5.535760 5.327244 2.914615 3.837884 7.409620 3.611361 5.904719 4.805854 7.050179 6.997042 1.401205 8.352147 6.269831 8.175855 2.424117 0.000000 4.518131 6.515099 6.632039 5.182043 5.212957 8.468396 5.202307 6.991345 6.047447 7.911583 7.782062 2.806095 9.102116 7.410055 8.777057 2.427281 2.425882 0.000000 3.997927 5.422899 6.255600 4.996632 4.377816 7.870680 4.617196 6.167279 5.211417 6.905388 6.641750 2.423316 8.114674 6.796044 7.528778 1.392958 2.797729 1.407416 0.000000 3.998711 6.554597 6.207236 4.303010 4.986060 8.252158 4.779166 6.870224 5.869200 7.968785 7.929490 2.424280 9.203254 7.168131 9.055564 2.799736 1.393493 1.406465 2.430505 0.000000 6.008387 7.869232 7.824585 6.634262 6.661366 9.600002 6.627580 8.270041 7.419762 9.144785 9.039360 4.296353 10.250924 8.611843 9.973504 3.788121 3.794702 1.490293 2.507437 2.517901 0.000000 5.500612 5.966427 1.457892 5.648494 6.469425 2.676209 3.963635 3.701672 4.218551 4.975813 6.060946 5.888868 5.346677 2.449254 7.486436 6.515649 6.084383 7.394937 7.236861 6.850895 8.467675 0.000000 5.963343 6.503840 2.425803 5.810709 6.915080 3.239908 4.530801 4.343428 4.816908 5.558753 6.617255 6.656393 5.893974 3.166082 8.015382 7.476093 6.811487 8.449828 8.326597 7.734585 9.602054 1.515441 0.000000 2.462410 3.667152 1.937110 2.829678 3.481933 3.927359 1.045792 2.698488 2.052363 4.109410 4.563033 3.177439 5.249693 2.785670 6.005595 4.000741 3.728854 5.424028 5.058773 4.847062 6.788123 3.045830 3.609688 0.000000 6.819157 4.671021 4.147757 7.566167 6.749922 2.286580 5.242608 2.789657 4.096604 2.149350 3.334638 7.684280 1.105525 2.756140 4.090600 7.729859 8.667973 9.611446 8.732779 9.575929 10.787438 4.905938 5.250297 5.275712 0.000000 7.198579 4.423395 5.429407 8.147955 6.786522 3.889934 5.859947 3.487467 4.522798 2.159211 2.711795 8.027454 1.096306 4.053002 2.831969 7.827378 9.189005 9.893594 8.822005 10.053458 11.040728 6.415936 6.877724 6.180443 1.778540 0.000000 6.879105 4.587013 4.468996 7.877857 6.751851 2.921000 5.378587 2.979966 4.189715 2.139913 3.158401 7.406362 1.100927 3.171771 3.773451 7.150726 8.440224 8.942458 7.972382 9.150312 9.978393 5.345542 6.115816 5.526478 1.758979 1.777433 0.000000 6.915253 3.733319 6.490807 8.007409 6.107203 5.532270 6.011985 4.190032 4.655228 2.770910 2.139915 7.744034 2.816898 5.284612 1.101639 7.360008 9.064109 9.623615 8.386505 9.920087 10.779300 7.731994 8.242956 6.649952 3.715639 2.138312 3.373886 0.000000 6.133253 3.003569 6.723298 7.143210 5.086089 6.240101 5.600495 4.406707 4.385171 3.303761 2.141685 7.155451 3.963702 5.721353 1.101429 6.886443 8.514968 9.282750 8.046686 9.482055 10.536114 8.071834 8.441802 6.400405 4.717651 3.531575 4.707414 1.768240 0.000000 6.147788 3.053752 6.668016 7.390711 5.167715 6.253231 5.600853 4.392867 4.390551 3.277770 2.140739 6.767187 3.906443 5.706149 1.100889 6.181248 8.143952 8.462703 7.140675 8.898896 9.569880 8.043919 8.716643 6.417964 4.918104 3.599135 4.255430 1.769065 1.776148 0.000000 2.862592 3.365359 5.444276 4.221918 2.672112 6.754980 3.380907 4.657397 3.589067 5.169533 4.670226 2.171232 6.491961 5.637082 5.486345 1.096901 3.420288 3.419412 2.157240 3.896595 4.663519 6.716345 7.666222 4.173283 7.186428 7.075525 6.539362 6.417409 5.923795 5.144210 0.000000 2.858603 5.951388 5.341481 2.510006 4.152539 7.519220 3.755599 6.161861 5.081338 7.405620 7.428082 2.168544 8.698638 6.402206 8.668170 3.419343 1.097196 3.419148 3.894882 2.159013 4.675167 5.949191 6.464901 3.694159 8.892697 9.560342 8.867776 9.545766 8.935077 8.754179 4.328019 0.000000 4.857024 5.757869 6.896800 5.967150 5.011504 8.303006 5.364282 6.596073 5.742363 7.150812 6.815891 3.409679 8.280469 7.287550 7.546656 2.153901 3.887026 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10.575248 10.817124 9.636837 10.651378 10.586172 9.492637 4.896098 5.357023 2.759838 3.512384 1.767036 0.000000 6.489133 8.232558 8.685437 7.160727 6.955340 10.406750 7.273493 8.917572 8.000947 9.688091 9.443924 4.807050 10.829596 9.390539 10.257724 4.145414 4.440936 2.151716 2.830165 3.248979 1.101400 9.421282 10.541622 7.554042 11.439434 11.549848 10.576407 11.099727 10.775070 9.762707 4.900929 5.345150 2.772303 3.496538 1.766931 1.767991 0.000000 6.363775 6.446248 2.094148 6.649889 7.235931 2.375332 4.747692 3.987468 4.769748 5.059852 6.269280 6.659988 5.142565 2.591944 7.622806 7.116780 6.909268 7.965723 7.753069 7.563254 8.942419 1.106087 2.191476 3.930926 4.653228 6.209088 4.970273 7.728221 8.303954 8.166906 7.246434 6.877631 8.317685 8.001204 9.238312 8.700744 9.903208 0.000000 5.362561 6.335696 1.996308 5.441328 6.496206 3.658241 4.033954 4.322989 4.577213 5.679870 6.654031 5.486214 6.188124 3.256390 8.104083 6.162399 5.458766 6.711935 6.737084 6.099145 7.707004 1.103875 2.200263 3.049559 5.865191 7.273027 6.112359 8.441973 8.703592 8.559683 6.533066 5.298337 7.464050 6.415211 7.872141 7.610477 8.705879 1.818890 0.000000 6.871014 7.588669 3.386927 6.604555 7.904178 4.084894 5.519566 5.408802 5.886537 6.604690 7.695670 7.461964 6.842289 4.167528 9.087234 8.319691 7.457220 9.073556 9.079631 8.295122 10.144429 2.172184 1.095688 4.548138 6.139007 7.823352 6.997842 9.279762 9.523712 9.786342 8.591480 7.035490 9.856021 8.538138 10.249064 10.126379 11.129635 2.599003 2.563079 0.000000 5.326172 6.212811 2.635735 4.974771 6.320909 3.867265 4.091177 4.395857 4.577375 5.684005 6.574666 6.155755 6.246292 3.501753 7.985726 7.123471 6.271501 8.139180 8.050787 7.306516 9.366563 2.175170 1.097120 3.184741 5.680221 7.192954 6.595189 8.334372 8.300729 8.688866 7.355864 5.805895 8.887285 7.658151 9.543908 9.491614 10.269799 3.105412 2.577354 1.773590 0.000000 6.383221 6.427404 2.760541 6.314318 7.150624 2.794063 4.858421 4.173726 4.861108 5.184530 6.303048 7.243407 5.334875 2.995168 7.619010 7.989221 7.565243 9.189211 8.926788 8.549190 10.383530 2.168357 1.100550 4.082608 4.552389 6.243463 5.652892 7.736720 8.010779 8.412627 8.039164 7.268166 9.627071 8.996460 10.663406 10.359814 11.286162 2.503727 3.110287 1.770595 1.765674 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2927506 0.1471519 0.1230378</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.74728 -14.03805 -10.01835 -9.97744 -9.95558 -9.95312 -9.94695 -9.94312 -9.94298 -9.93263 -9.93230 -9.91151 -9.90785 -9.90601 -9.90115 -9.89080 -9.88820 -9.87160 -7.95171 -7.70736 -5.97179 -5.96861 -5.96702 -5.72972 -5.72370 -5.71822 -1.11317 -1.01757 -0.99291 -0.93546 -0.88054 -0.82980 -0.80566 -0.76361 -0.71924 -0.71469 -0.70247 -0.68972 -0.68330 -0.64307 -0.62518 -0.59445 -0.58911 -0.58798 -0.56723 -0.54205 -0.53560 -0.50751 -0.49051 -0.48079 -0.46048 -0.45182 -0.44462 -0.43053 -0.42495 -0.42193 -0.41201 -0.40829 -0.40222 -0.39620 -0.39103 -0.38486 -0.36913 -0.36488 -0.36468 -0.35841 -0.35395 -0.35054 -0.34748 -0.34364 -0.33989 -0.33682 -0.32943 -0.32359 -0.31632 -0.31450 -0.30151 -0.29358 -0.28275 -0.28207 -0.26899 -0.26189 -0.25459 -0.25037 -0.24908 -0.22323 -0.21272 -0.17020</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.08933 -0.06781 -0.05197 -0.01617 -0.00199 0.01441 0.03011 0.05149 0.06296 0.06835 0.07712 0.08039 0.08594 0.08798 0.09672 0.10349 0.10545 0.10990 0.11836 0.12573 0.12812 0.13307 0.13564 0.14822 0.15307 0.15565 0.15900 0.16176 0.16349 0.16457 0.17136 0.17411 0.17787 0.19237 0.19573 0.19863 0.20393 0.21335 0.22152 0.22413 0.22697 0.23874 0.24281 0.24558 0.25213 0.25840 0.26242 0.26806 0.27274 0.27723 0.27911 0.29001 0.30331 0.31066 0.31420 0.32161 0.32342 0.32860 0.33488 0.33894 0.34380 0.34685 0.35128 0.35874 0.36506 0.36777 0.37264 0.37583 0.38852 0.39216 0.39368 0.39756 0.40377 0.40951 0.41841 0.42989 0.43365 0.44875 0.45496 0.46172 0.47041 0.47532 0.48204 0.49037 0.49908 0.50392 0.50637 0.52444 0.54197 0.54606 0.55829 0.56848 0.57479 0.59301 0.60043 0.61453 0.62060 0.63090 0.64258 0.65595 0.66289 0.69313 0.69866 0.71751 0.72054 0.73479 0.73971 0.74730 0.76498 0.78073 0.80801 0.81663 0.83870 0.84807 0.85947 0.87472 0.88181 0.88659 0.89207 0.89825 0.91264 0.92644 0.93976 0.94738 0.95893 0.97112 0.98537 1.00136 1.00855 1.01511 1.03655 1.04805 1.04926 1.06522 1.07074 1.07418 1.08510 1.09038 1.10572 1.11345 1.13027 1.15621 1.16161 1.17399 1.19538 1.20604 1.22387 1.24575 1.26123 1.27439 1.29222 1.33094 1.34440 1.37173 1.44282 1.49392 1.55800 1.64867 1.71940 1.77321 5.05391 5.09994 5.12704 5.18346 5.21095 5.41594 7.42731 7.51055 22.27954 22.33416 22.49343 22.51674 22.54285 22.54550 22.59810 22.62102 22.63095 22.64170 22.64363 22.66633 22.68914 22.72775 22.76752 22.82138 31.52221 41.52250 41.53501 41.53511 41.57977 191.69805 191.78709</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="284">0.74090 1.22758 0.97497 1.00616 1.15072 0.39691 1.80038 1.79794 1.80106 0.20745 0.20921 0.20726 0.76108 0.71692 0.76706 0.32776 0.47217 0.29034 0.74110 1.22725 0.97903 1.00567 1.09779 0.84603 1.79326 1.80013 1.80218 0.21115 0.20983 0.20999 0.63942 0.73221 0.75116 0.39223 0.52289 0.68603 1.13230 0.85941 0.93723 0.89516 1.08639 1.17923 1.18671 0.26588 0.40548 0.39930 1.13253 0.85902 0.95949 1.01695 1.20289 1.18473 1.02707 0.41641 0.42149 0.30753 1.13256 0.85897 0.95965 1.03117 1.08840 1.13922 1.18272 0.32002 0.40662 0.41700 1.13242 0.85925 0.96836 0.84643 1.22188 1.09168 1.10771 0.37437 0.26111 0.37493 1.15916 0.83102 0.80472 0.83280 0.98709 1.00342 1.12060 0.23197 0.31363 0.40477 1.17415 0.81390 0.73777 0.41081 0.90723 0.87314 0.89690 -0.00306 -0.10979 0.15616 1.17430 0.81385 0.73922 0.64937 0.84598 0.90866 0.84064 0.05212 0.04043 0.20175 1.17433 0.81387 0.75310 0.31301 0.87555 0.90113 0.83241 -0.03591 -0.13816 0.09913 1.17426 0.81390 0.73514 0.63106 0.86203 0.88739 0.88531 0.04531 0.05029 0.21373 1.17418 0.81390 0.74787 0.51693 0.89996 0.87831 0.91301 -0.07285 0.22390 -0.02799 1.17414 0.81429 0.72270 0.71653 0.90529 0.90373 0.94600 0.19140 0.17863 0.24210 1.17451 0.81371 0.80171 0.18717 0.78908 0.89404 0.81192 0.06509 0.10920 0.12613 1.17414 0.81432 0.72221 0.70720 0.89913 0.93749 0.91741 0.17278 0.23436 0.19093 1.17437 0.81400 0.75542 0.53329 0.96003 0.75704 0.90281 0.17472 0.18194 -0.04277 1.17437 0.81400 0.75468 0.54552 0.90120 0.75798 0.96007 -0.04091 0.19411 0.19661 1.17443 0.81400 0.76598 0.36390 0.91682 0.74428 0.91691 -0.19151 0.17388 -0.16664 1.17435 0.81402 0.75245 0.54550 0.91156 0.78036 0.93976 0.00314 0.22424 0.19911 1.17437 0.81403 0.75362 0.53893 0.93776 0.77977 0.91135 0.20532 0.22831 0.06516 1.17415 0.81431 0.72385 0.72936 0.90776 0.92754 0.91916 0.19435 0.21811 0.20655 1.17441 0.81419 0.75100 0.58939 0.92015 0.84405 0.82394 0.16156 0.12833 0.05337 1.17420 0.81437 0.72844 0.66658 0.93725 0.92667 0.86954 0.23248 0.21182 0.11648 0.45308 0.13882 0.50340 0.23177 0.51541 0.27662 0.50986 0.25672 0.50944 0.25791 0.50940 0.24997 0.51000 0.25266 0.50867 0.21898 0.50810 0.21172 0.51655 0.23281 0.51719 0.23076 0.51239 0.25511 0.50799 0.25176 0.50783 0.25072 0.50911 0.25265 0.51690 0.27164 0.51126 0.26795 0.51113 0.26395 0.50913 0.23664</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1234 -2.3680 3.3823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5800</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.9968 -167.2940 -137.2202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5377 -3.6704 6.4542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5068 -23.7903 6.2834 7.5377 -3.6704 6.4542</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.5180 -26.4309 4.9897 -18.9988 18.4986 60.6936 -37.9959 -21.3471 -5.0045 -21.7678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6082.4491 -3038.0240 -2721.2557 727.0552 521.9786 862.8472 -707.7606 489.9369 -601.7262 -1724.7313 -1491.6154 -965.0323 -256.0860 269.8823 286.1576</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="-1.364879"
                                 y3="0.131038"
                                 z3="-0.7158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.329913"
                                 y3="-0.944545"
                                 z3="1.986214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.741949"
                                 y3="-2.55148"
                                 z3="-2.284069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.315063"
                                 y3="-0.318492"
                                 z3="-1.979165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.191866"
                                 y3="1.263753"
                                 z3="-0.889024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.006435"
                                 y3="-2.135708"
                                 z3="-2.667564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.444123"
                                 y3="-1.7210"
                                 z3="0.058321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.059402"
                                 y3="-1.757341"
                                 z3="-0.450026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.880834"
                                 y3="-1.54456"
                                 z3="0.327327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.29264"
                                 y3="-1.48802"
                                 z3="0.257519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.079882"
                                 y3="-1.025579"
                                 z3="1.565088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.494738"
                                 y3="0.712202"
                                 z3="0.668511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.665827"
                                 y3="-1.671954"
                                 z3="-0.348282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.02792"
                                 y3="-2.150647"
                                 z3="-1.879067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.075357"
                                 y3="-0.604803"
                                 z3="2.609306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.994891"
                                 y3="1.659848"
                                 z3="1.578351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.79345"
                                 y3="0.185224"
                                 z3="0.738052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.178113"
                                 y3="1.594416"
                                 z3="2.727395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.853851"
                                 y3="2.097056"
                                 z3="2.608405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.633172"
                                 y3="0.641095"
                                 z3="1.779562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.085391"
                                 y3="2.0807"
                                 z3="3.842889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.527697"
                                 y3="-2.788068"
                                 z3="-3.749653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.12916"
                                 y3="-1.482862"
                                 z3="-4.442686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.546645"
                                 y3="-2.223691"
                                 z3="-0.853237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.805355"
                                 y3="-0.997955"
                                 z3="-1.210656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.464478"
                                 y3="-1.481661"
                                 z3="0.386385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.789974"
                                 y3="-2.69592"
                                 z3="-0.741549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.106625"
                                 y3="-0.684717"
                                 z3="2.230763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.912393"
                                 y3="0.444898"
                                 z3="2.918241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.000029"
                                 y3="-1.229934"
                                 z3="3.519036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.979675"
                                 y3="2.052974"
                                 z3="1.464474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.142336"
                                 y3="-0.536287"
                                 z3="-0.007302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.491982"
                                 y3="2.840564"
                                 z3="3.328387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.654405"
                                 y3="0.250698"
                                 z3="1.853375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.071615"
                                 y3="1.588093"
                                 z3="3.809651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.640587"
                                 y3="1.881252"
                                 z3="4.835524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.250522"
                                 y3="3.172235"
                                 z3="3.774872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.456761"
                                 y3="-3.214432"
                                 z3="-4.165517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.280901"
                                 y3="-3.536063"
                                 z3="-3.773298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.11491"
                                 y3="-1.690116"
                                 z3="-5.501517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.755134"
                                 y3="-1.033378"
                                 z3="-3.958538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.957915"
                                 y3="-0.75503"
                                 z3="-4.418396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.30549999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12NO2S.C7H7O2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-6-2-4-7(5-3-6)10(8)9/h10H,4H2,1-3H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,15,22,10,11,8,9,14,7,6,3,2;21,19,20,16,17,18,12,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SOO1O1O1N2C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.964803 0.000000 3.754210 4.600354 0.000000 1.643477 5.422363 3.797962 0.000000 1.639820 3.931842 4.168233 2.863542 0.000000 5.296783 5.087951 2.334059 5.665201 4.994865 0.000000 2.208415 2.732555 2.753771 3.101417 3.141631 4.416875 0.000000 3.919479 2.669842 2.393753 4.852267 3.793144 2.440801 2.554873 0.000000 2.989811 1.820329 2.802242 4.127578 3.242964 3.719813 1.363454 1.427787 0.000000 5.026050 2.671339 3.754549 6.149543 4.585695 3.009572 3.749314 1.447076 2.413479 0.000000 5.127974 1.801751 4.755030 6.493622 4.687008 4.376428 3.895199 2.374350 2.576278 1.403159 0.000000 1.879002 4.371396 5.463102 2.846893 2.834315 7.035829 3.240034 5.299996 4.074784 6.205129 5.907632 0.000000 6.305178 4.136099 4.462920 7.295510 5.701575 2.889243 5.126336 2.609808 3.846928 1.512108 2.567879 7.615232 0.000000 4.250925 4.108806 1.406562 4.714691 4.191153 1.256759 3.170026 1.482511 2.559554 2.569745 3.772877 5.927941 3.087232 0.000000 6.418252 2.835689 6.232678 7.872325 5.825719 5.597466 5.308402 3.840824 4.036775 2.631278 1.502802 6.976198 3.199186 5.169828 0.000000 2.827951 4.243058 6.335918 4.083168 3.081514 7.579400 4.018147 5.677041 4.483647 6.293779 5.741518 1.405592 7.692723 6.531204 6.560444 0.000000 2.831003 5.392878 6.098574 3.134107 4.096585 7.951313 3.913274 6.280204 5.000977 7.296802 7.027996 1.403280 8.728608 6.796613 8.126737 2.472939 0.000000 4.680957 6.110157 8.155380 5.411274 5.392401 9.728162 5.662033 7.761242 6.419224 8.450672 7.803450 2.801974 9.916866 8.588354 8.542264 2.468004 2.468050 0.000000 4.139155 5.209831 7.646892 5.212578 4.473541 8.949587 5.185294 6.953448 5.693203 7.493917 6.785909 2.410389 8.915884 7.874774 7.437336 1.410665 2.834813 1.421434 0.000000 4.143517 6.173762 7.456377 4.519122 5.218645 9.265590 5.107866 7.450779 6.106581 8.346750 7.893986 2.410891 9.815768 8.096267 8.836244 2.835290 1.413398 1.419256 2.443928 0.000000 6.198793 7.331812 9.641296 6.879474 6.856018 11.209003 7.093465 9.176478 7.816491 9.786830 9.028235 4.319832 11.257645 10.062021 9.625641 3.854405 3.860305 1.517877 2.550291 2.556225 0.000000 4.615982 6.078018 1.499939 4.161095 5.011809 2.782199 4.072313 3.781013 4.277006 5.039093 6.153576 6.395871 5.471669 2.481143 7.601901 7.384784 6.903063 9.127046 8.701966 8.304574 10.623481 0.000000 4.327413 6.562191 2.485374 3.660453 4.502829 3.443251 4.543614 4.443255 4.829269 5.665647 6.708891 6.150405 6.114021 3.259352 8.128595 7.116257 6.708907 8.912480 8.451749 8.118336 10.418314 1.530585 0.000000 2.496627 3.635955 1.953254 2.832807 3.505627 3.990476 1.046015 2.677974 1.972979 4.063878 4.520561 3.838001 5.265858 2.772373 5.997742 4.805405 4.344746 6.370748 5.997918 5.642546 7.821867 3.140376 3.726887 0.000000 6.292161 4.722449 4.480728 7.193929 5.494632 2.579376 5.448863 2.948810 4.250415 2.164256 3.268451 7.729634 1.103373 3.080522 3.908909 7.815742 8.895887 10.145507 9.100975 10.035620 11.525766 5.286716 5.705081 5.502189 0.000000 7.103220 4.465711 5.529748 8.214015 6.415465 3.974463 5.922540 3.517119 4.584456 2.175667 2.698824 8.260856 1.101721 4.170101 2.764040 8.181201 9.413363 10.388558 9.324119 10.411992 11.659227 6.571554 7.196218 6.182304 1.794144 0.000000 6.773077 4.741311 4.334367 7.593774 6.365492 2.684099 5.383868 2.902058 4.213016 2.167756 3.321901 8.165206 1.103892 3.036480 4.013935 8.389818 9.174169 10.529347 9.624078 10.309576 11.889323 5.217681 6.073970 5.358636 1.761642 1.789305 0.000000 7.157377 3.793530 6.551252 8.540436 6.450085 5.523566 6.050140 4.197942 4.713779 2.798129 2.160323 7.884968 2.796499 5.340231 1.101451 7.506940 9.066218 9.573267 8.440974 9.839969 10.682868 7.820233 8.363439 6.621100 3.468752 2.040811 3.602754 0.000000 6.415166 3.077081 6.789257 7.959180 5.657802 6.219446 5.643535 4.430423 4.456583 3.346596 2.164809 6.795885 3.964706 5.770810 1.106286 6.177978 8.012531 8.173989 6.971921 8.623326 9.191895 8.146720 8.497785 6.420937 4.463966 3.539900 4.901933 1.781810 0.000000 6.969098 3.092008 6.785101 8.422667 6.574302 6.331010 5.654042 4.449454 4.473855 3.347313 2.169411 7.353869 3.949027 5.820347 1.106378 6.932256 8.394930 8.688248 7.672926 9.003259 9.675228 8.204799 8.856445 6.385654 4.803368 3.467201 4.574463 1.783666 1.781488 0.000000 2.931862 3.819886 6.181954 4.389278 2.604316 7.106889 4.062876 5.236392 4.206762 5.678737 5.095843 2.174084 7.002347 6.155917 5.824755 1.094614 3.454491 3.469186 2.196147 3.929469 4.744948 7.272893 6.973248 4.883561 7.066191 7.428528 7.791494 6.717529 5.350857 6.308420 0.000000 2.943053 5.838347 5.753339 2.697148 4.429875 7.793592 3.883894 6.336287 5.134280 7.500320 7.407581 2.174863 8.887618 6.646934 8.624490 3.456707 1.094465 3.466950 3.928945 2.195457 4.749942 6.394132 6.230114 4.061026 9.040043 9.661243 9.218964 9.517050 8.625554 8.900243 4.344287 0.000000 4.996734 5.543948 8.428055 6.179082 5.056028 9.536630 5.974523 7.492145 6.293772 7.850397 7.007279 3.406593 9.225776 8.512302 7.451012 2.168829 3.931219 2.181081 1.096416 3.438200 2.750977 9.534077 9.271029 6.849599 9.412134 9.520624 10.012189 8.448148 6.850070 7.664954 2.526172 5.025298 0.000000 5.001501 7.087097 8.116895 5.115032 6.195673 10.057036 5.852935 8.297029 6.947022 9.253081 8.831747 3.405934 10.726186 8.872187 9.796508 3.931079 2.170573 2.179203 3.438343 1.095798 2.762399 8.879550 8.723259 6.287890 10.970596 11.348246 11.158012 10.808199 9.627838 9.908319 5.025191 2.523453 4.345570 0.000000 6.689998 8.032546 10.034646 7.159409 7.533537 11.757210 7.529358 9.769862 8.383116 10.477088 9.778509 4.840248 11.966995 10.580272 10.450390 4.647959 4.073425 2.180978 3.472180 2.662176 1.102907 10.947364 10.769468 8.172974 12.255594 12.418679 12.531572 11.515711 10.088702 10.462492 5.625284 4.775378 3.822835 2.406180 0.000000 6.679126 7.193787 9.965411 7.529072 7.276186 11.441558 7.308092 9.277190 7.908611 9.759417 8.874180 4.830668 11.229714 10.286444 9.332963 4.202131 4.514801 2.177238 2.863400 3.298022 1.105873 11.055270 10.961430 8.122372 11.578944 11.541940 11.873910 10.410433 8.882148 9.277547 4.979533 5.435597 2.794324 3.546793 1.784993 0.000000 6.671824 7.965507 10.265543 7.342414 7.140324 11.741234 7.801152 9.776782 8.469194 10.347723 9.586471 4.826551 11.781364 10.643111 10.128997 4.208462 4.501951 2.176415 2.874141 3.281624 1.106048 11.204084 10.869184 8.524193 11.973580 12.163545 12.475771 11.159338 9.598499 10.247792 4.983053 5.411659 2.814053 3.520035 1.784632 1.778662 0.000000 5.572645 6.558375 2.119035 5.233857 5.788569 2.410186 4.866673 4.036232 4.827609 5.090599 6.345505 7.375678 5.220022 2.585676 7.717865 8.286407 7.947790 10.118748 9.627009 9.343251 11.617777 1.103580 2.199473 3.995798 4.985686 6.307464 4.806530 7.786743 8.342689 8.334195 8.085703 7.470817 10.412212 9.939964 11.972635 12.006765 12.199465 0.000000 4.896011 6.517872 2.057530 4.208264 5.600464 3.740349 4.242923 4.436779 4.704341 5.762999 6.789385 6.532877 6.298869 3.292134 8.264799 7.653456 6.821895 9.152545 8.892594 8.199095 10.613079 1.101765 2.198150 3.212428 6.235312 7.384640 5.967505 8.555954 8.843554 8.764857 7.691545 6.171877 9.797152 8.652950 10.830071 11.066435 11.254921 1.810180 0.000000 5.270874 7.662213 3.439205 4.373670 5.477807 4.239415 5.569662 5.499975 5.915075 6.694680 7.783651 7.035905 7.029340 4.233906 9.193569 8.054882 7.482031 9.747450 9.360305 8.880504 11.235776 2.165056 1.106186 4.698681 6.565028 8.114211 6.908461 9.384211 9.574434 9.925466 7.955098 6.909261 10.205134 9.409953 11.529390 11.835998 11.664835 2.564875 2.534130 0.000000 3.499000 6.300427 2.711039 2.619610 3.875049 4.126880 4.087138 4.555808 4.615878 5.862278 6.724422 5.242409 6.544352 3.649367 8.164183 6.280733 5.724886 7.957625 7.571590 7.125225 9.450443 2.183626 1.103816 3.332147 6.202511 7.600189 6.622785 8.531659 8.441634 8.863651 6.243800 5.228050 8.433466 7.709088 9.771481 10.046260 9.884398 3.113248 2.553946 1.794987 0.000000 4.459787 6.418203 2.798075 4.105216 4.225394 3.027889 4.789551 4.238615 4.811567 5.277536 6.354370 6.320617 5.581683 3.088826 7.689578 7.107156 7.074497 9.108293 8.487631 8.463102 10.621287 2.183013 1.103251 4.138964 5.015117 6.627444 5.654284 7.837604 7.999687 8.513684 6.800537 6.746715 9.211012 9.168935 11.072726 11.132307 11.004442 2.522192 3.112066 1.788433 1.795406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252181 0.1400620 0.1054321</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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 14035 LenP2D= 41759.</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= 284 RedAO= T EigKep= 8.52D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.40214588086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.61531894441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.786826936447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.30130324532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.685984300915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.16437278334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.136930461984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.11270200213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.948329218791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.09813645688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014565545252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.17009970969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071963252816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22071053330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050610823604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22230103243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001590499134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22255817099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257138561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22262447041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066299417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22263268265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008212237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272593477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093252125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272494795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000986819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272651988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001571932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272668670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272675735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272676122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272676152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272676162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22272676164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1771.22272676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.766899764874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.826410379303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.958652117755e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.01569519e+00 -9.31658707e-01 1.33069721e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018301248 -0.105650269 0.033975110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007781258 0.026778817 0.015965826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017457668 0.020318864 0.005724887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079592248 0.059277249 -0.163165591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.106746690 0.103971529 0.081688452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043864468 -0.054086209 -0.015074138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010011881 -0.035463047 -0.018720720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015703780 -0.011285782 0.003362609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009701575 0.003467406 0.000642537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003542896 -0.009506690 -0.009924146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487969 -0.008425774 -0.001767460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050329673 -0.016932390 0.043151943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011308548 -0.012455210 -0.005761243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031998344 0.041303201 0.012863696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015002535 0.002457722 0.008230855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018130157 0.002420369 0.005283865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519350 0.003299688 -0.020930887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005536336 -0.001759328 0.001479684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000600514 -0.000093367 0.000659865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707587 -0.000848177 0.002647806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010756971 -0.004037990 0.009305566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007880696 -0.005703777 0.002235166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005293604 -0.000487567 -0.008415045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003064362 0.006279540 0.009360031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193640 0.000870280 0.002651386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003364933 0.002379126 0.003263005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211818 -0.003793957 0.001974071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109538 -0.001492318 -0.000457984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276950 0.003852514 -0.000180622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238727 0.001689652 0.004284197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066451 0.000791690 -0.000928638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707121 0.000757836 0.000492343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000888181 -0.000553121 0.003797634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662606 -0.000424547 -0.000975752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843540 0.000254387 -0.003014320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220498 -0.002549684 0.001976685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000216866 0.001890001 0.002915958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825255 0.000458952 -0.002084786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790192 -0.005246519 -0.004565839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003529945 -0.004431779 -0.003345593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003811568 0.004251678 0.000316124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198302 -0.001543001 0.001063467</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.163165591</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027784400</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32318198552</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322240789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040422367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32319726678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025141105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322218959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024922802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322355457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001364985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322358826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322361045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322361462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322361468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322361479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32322361485</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">-1771.32322361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.764466059551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.675472272478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.885572255790e+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=830769115.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264010 IEndB=      264010 NGot=   939524096 MDV=   120329402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329402 LenY=   120248305</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=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-88.263609 -88.127113 -18.808643 -18.765187 -18.763759 -18.762346 -14.027438 -10.036838 -9.982561 -9.958885 -9.956225 -9.953996 -9.942773 -9.940232 -9.938914 -9.932541 -9.932212 -9.925596 -9.925253 -9.918475 -9.906815 -9.897148 -9.880416 -7.856518 -7.728989 -5.877148 -5.874841 -5.871997 -5.750614 -5.746202 -5.740748 -1.006640 -0.953200 -0.930890 -0.869993 -0.858991 -0.805202 -0.802609 -0.729806 -0.723191 -0.702553 -0.698952 -0.692267 -0.658883 -0.651298 -0.607204 -0.601467 -0.583366 -0.572517 -0.542828 -0.534503 -0.504362 -0.493656 -0.476892 -0.465452 -0.439273 -0.435380 -0.430716 -0.421953 -0.413249 -0.405471 -0.400216 -0.398418 -0.397632 -0.395157 -0.388586 -0.385933 -0.382181 -0.371836 -0.368252 -0.356885 -0.354980 -0.353191 -0.342093 -0.340287 -0.336822 -0.333525 -0.324782 -0.321067 -0.320500 -0.315117 -0.296952 -0.267070 -0.259120 -0.250685 -0.248774 -0.243383 -0.239048 -0.238745 -0.236750 -0.233947 -0.232652 -0.194685 -0.142534 -0.072697 -0.059435 -0.058797 -0.037608 -0.019890 -0.017616 0.004385 0.016026 0.037919 0.054764 0.056846 0.078168 0.082760 0.085008 0.096541 0.100110 0.107550 0.115284 0.120714 0.124440 0.138253 0.140003 0.140674 0.142610 0.143751 0.152094 0.156170 0.164908 0.165765 0.168107 0.169829 0.172365 0.182951 0.186016 0.197321 0.199040 0.205491 0.210477 0.216140 0.229216 0.234262 0.235446 0.241012 0.247413 0.252897 0.256724 0.267427 0.273838 0.275654 0.280203 0.287235 0.297169 0.302069 0.303320 0.308241 0.315045 0.318627 0.322293 0.330241 0.334384 0.339550 0.345766 0.354897 0.358360 0.361762 0.364469 0.373843 0.378959 0.386038 0.392572 0.397074 0.400265 0.404901 0.413157 0.414328 0.420464 0.428307 0.434527 0.447902 0.461963 0.466446 0.473843 0.476635 0.492826 0.505749 0.508471 0.516259 0.518290 0.521218 0.541393 0.555534 0.558650 0.576844 0.588803 0.599805 0.609622 0.616894 0.628822 0.636888 0.660430 0.666711 0.689823 0.698120 0.712370 0.718374 0.735224 0.743233 0.756838 0.766728 0.778835 0.782147 0.795934 0.819062 0.833728 0.856003 0.862852 0.879488 0.881029 0.898889 0.906618 0.908871 0.920427 0.929492 0.946983 0.960636 0.973121 0.982249 1.005663 1.012192 1.024979 1.029971 1.034786 1.043297 1.051171 1.060486 1.072316 1.089566 1.094335 1.110084 1.114234 1.138135 1.155955 1.169754 1.187289 1.196912 1.203226 1.230074 1.243503 1.259399 1.274932 1.293803 1.336537 1.355349 1.386139 1.429583 1.443850 1.591335 1.694115 1.752192 5.081651 5.106255 5.120843 5.128225 5.158253 5.275827 7.394346 7.457398 22.272784 22.303496 22.495875 22.513312 22.521639 22.554305 22.590660 22.597177 22.618625 22.627412 22.631064 22.638603 22.659014 22.688255 22.757146 22.761748 31.517489 41.410943 41.440457 41.513391 41.557024 191.634899 191.722228</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">121.097568 121.095727 29.115998 29.119273 29.119440 29.116854 22.047169 15.956123 15.954303 15.955073 15.953504 15.959773 15.953169 15.955164 15.956782 15.954605 15.954643 15.955046 15.954974 15.955935 15.955955 15.955612 15.956432 18.404437 18.391583 17.465764 17.471939 17.477100 17.453573 17.459626 17.469476 2.477843 2.603378 2.801666 2.855090 1.859419 1.537542 1.751278 1.668997 1.756425 1.729579 1.623120 1.513965 1.889641 1.630483 1.890194 2.040667 1.699042 1.462903 1.665107 1.623225 1.626779 1.515774 1.517219 1.595704 1.354790 1.343235 1.472048 1.550781 1.659197 1.513200 1.542428 1.619380 1.192561 1.279443 0.945625 2.392929 1.598649 1.084007 1.447645 1.517675 1.270238 1.268233 1.241986 1.228250 1.362004 1.559408 1.437057 1.489125 1.375556 1.807888 1.514715 1.729649 2.251259 1.787460 1.293367 2.055635 1.898849 2.020953 1.692371 2.262524 2.323615 1.921633 2.482891 2.057525 2.190766 1.479799 1.894909 2.558199 1.989557 2.685668 2.763095 2.306481 2.272115 2.072680 1.733727 1.218966 1.186363 1.278688 1.217710 1.087532 1.147468 1.334370 1.148271 1.271560 1.269934 1.037078 1.204212 1.173893 1.834985 1.466220 1.009148 1.229674 0.928891 1.446407 1.342578 1.254541 0.956604 1.481550 1.318226 1.378049 1.358014 1.641892 1.414915 1.427738 1.418691 1.316296 1.422174 1.201716 1.363063 1.469658 1.732782 1.804780 1.477657 1.632256 1.493595 1.681490 1.647476 1.380773 1.750000 1.914642 1.610900 1.703886 1.615372 1.628236 1.758884 1.874159 1.930258 2.143859 2.039491 1.563684 1.806785 1.746031 1.905852 2.291210 1.994639 2.340379 1.676075 1.768892 2.189347 2.377659 2.103292 2.259202 1.703823 2.208708 1.887967 1.727978 2.076294 2.411793 3.005336 2.338866 2.241924 2.192783 2.720985 2.142225 2.406177 2.445025 2.504715 2.682989 3.100371 2.514878 2.566954 2.545198 2.232354 2.660497 2.658143 2.467402 2.484437 2.591663 2.390791 2.525323 2.469484 2.404625 2.530253 2.653667 2.598645 2.670832 2.569090 2.697772 2.798870 2.794502 3.086955 2.710722 2.902897 2.949913 3.044922 2.996625 2.779214 2.783176 2.975197 3.041593 2.977472 2.944396 2.873457 3.011954 2.729082 2.689233 2.555317 2.831261 2.917136 2.735557 2.881915 2.893305 2.668095 2.797829 3.072935 2.696368 3.080120 2.787152 2.882293 2.851342 2.858743 2.568731 2.885638 2.928048 2.944049 2.830794 4.499177 4.014803 3.189695 4.427869 5.054641 5.382959 13.856636 13.877007 13.860408 13.836512 13.867772 13.863755 29.742035 29.805833 57.408349 57.411779 57.405575 57.411457 57.412190 57.407634 57.399087 57.402362 57.403515 57.388988 57.385127 57.383867 57.391892 57.396778 57.388548 57.383274 80.066475 105.857721 105.853356 105.848388 105.840003 495.365604 495.317908</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.764466059551D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14719.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T17:52:29.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.144135 0.352648 -0.347092 -0.528113 -0.536332 -0.238133 -0.689177 0.142795 -0.266340 0.411544 -0.298419 -0.067228 -0.794810 0.227447 -0.769975 -0.210852 -0.257625 0.487953 -0.344486 -0.408611 -0.815132 -0.260389 -0.677810 0.408095 0.264835 0.207964 0.233422 0.232657 0.240626 0.237340 0.272351 0.280174 0.250640 0.252050 0.232507 0.240253 0.241445 0.238249 0.211463 0.220788 0.224920 0.254226</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="88">-18.76235 -14.02744 -10.03684 -9.98256 -9.95889 -9.95622 -9.95400 -9.94277 -9.94023 -9.93891 -9.93254 -9.93221 -9.92560 -9.92525 -9.91848 -9.90682 -9.89715 -9.88042 -7.85652 -7.72899 -5.87715 -5.87484 -5.87200 -5.75061 -5.74620 -5.74075 -1.00664 -0.95320 -0.93089 -0.86999 -0.85899 -0.80520 -0.80261 -0.72981 -0.72319 -0.70255 -0.69895 -0.69227 -0.65888 -0.65130 -0.60720 -0.60147 -0.58337 -0.57252 -0.54283 -0.53450 -0.50436 -0.49366 -0.47689 -0.46545 -0.43927 -0.43538 -0.43072 -0.42195 -0.41325 -0.40547 -0.40022 -0.39842 -0.39763 -0.39516 -0.38859 -0.38593 -0.38218 -0.37184 -0.36825 -0.35689 -0.35498 -0.35319 -0.34209 -0.34029 -0.33682 -0.33352 -0.32478 -0.32107 -0.32050 -0.31512 -0.29695 -0.26707 -0.25912 -0.25068 -0.24877 -0.24338 -0.23905 -0.23875 -0.23675 -0.23395 -0.23265 -0.19469</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.14253 -0.07270 -0.05944 -0.05880 -0.03761 -0.01989 -0.01762 0.00439 0.01603 0.03792 0.05476 0.05685 0.07817 0.08276 0.08501 0.09654 0.10011 0.10755 0.11528 0.12071 0.12444 0.13825 0.14000 0.14067 0.14261 0.14375 0.15209 0.15617 0.16491 0.16576 0.16811 0.16983 0.17236 0.18295 0.18602 0.19732 0.19904 0.20549 0.21048 0.21614 0.22922 0.23426 0.23545 0.24101 0.24741 0.25290 0.25672 0.26743 0.27384 0.27565 0.28020 0.28723 0.29717 0.30207 0.30332 0.30824 0.31504 0.31863 0.32229 0.33024 0.33438 0.33955 0.34577 0.35490 0.35836 0.36176 0.36447 0.37384 0.37896 0.38604 0.39257 0.39707 0.40026 0.40490 0.41316 0.41433 0.42046 0.42831 0.43453 0.44790 0.46196 0.46645 0.47384 0.47664 0.49283 0.50575 0.50847 0.51626 0.51829 0.52122 0.54139 0.55553 0.55865 0.57684 0.58880 0.59980 0.60962 0.61689 0.62882 0.63689 0.66043 0.66671 0.68982 0.69812 0.71237 0.71837 0.73522 0.74323 0.75684 0.76673 0.77883 0.78215 0.79593 0.81906 0.83373 0.85600 0.86285 0.87949 0.88103 0.89889 0.90662 0.90887 0.92043 0.92949 0.94698 0.96064 0.97312 0.98225 1.00566 1.01219 1.02498 1.02997 1.03479 1.04330 1.05117 1.06049 1.07232 1.08957 1.09434 1.11008 1.11423 1.13814 1.15595 1.16975 1.18729 1.19691 1.20323 1.23007 1.24350 1.25940 1.27493 1.29380 1.33654 1.35535 1.38614 1.42958 1.44385 1.59134 1.69412 1.75219 5.08165 5.10626 5.12084 5.12823 5.15825 5.27583 7.39435 7.45740 22.27278 22.30350 22.49587 22.51331 22.52164 22.55431 22.59066 22.59718 22.61862 22.62741 22.63106 22.63860 22.65901 22.68826 22.75715 22.76175 31.51749 41.41094 41.44046 41.51339 41.55702 191.63490 191.72223</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
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                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.30549999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12NO2S.C7H7O2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-6-2-4-7(5-3-6)10(8)9/h10H,4H2,1-3H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,15,22,10,11,8,9,14,7,6,3,2;21,19,20,16,17,18,12,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SOO1O1O1N2C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278784</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19NO4S2)]</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="-1.36488"
                        y3="0.13104"
                        z3="-0.7158"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.32991"
                        y3="-0.94455"
                        z3="1.98621"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.74195"
                        y3="-2.55148"
                        z3="-2.28407"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.31506"
                        y3="-0.31849"
                        z3="-1.97917"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.19187"
                        y3="1.26375"
                        z3="-0.88902"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.00644"
                        y3="-2.13571"
                        z3="-2.66756"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.44412"
                        y3="-1.7210"
                        z3="0.05832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0594"
                        y3="-1.75734"
                        z3="-0.45003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88083"
                        y3="-1.54456"
                        z3="0.32733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29264"
                        y3="-1.48802"
                        z3="0.25752"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.07988"
                        y3="-1.02558"
                        z3="1.56509"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49474"
                        y3="0.7122"
                        z3="0.66851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.66583"
                        y3="-1.67195"
                        z3="-0.34828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.02792"
                        y3="-2.15065"
                        z3="-1.87907"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07536"
                        y3="-0.6048"
                        z3="2.60931"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99489"
                        y3="1.65985"
                        z3="1.57835"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.79345"
                        y3="0.18522"
                        z3="0.73805"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.17811"
                        y3="1.59442"
                        z3="2.7274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.85385"
                        y3="2.09706"
                        z3="2.60841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.63317"
                        y3="0.6411"
                        z3="1.77956"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.08539"
                        y3="2.0807"
                        z3="3.84289"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.5277"
                        y3="-2.78807"
                        z3="-3.74965"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.12916"
                        y3="-1.48286"
                        z3="-4.44269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.54665"
                        y3="-2.22369"
                        z3="-0.85324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.80536"
                        y3="-0.99796"
                        z3="-1.21066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.46448"
                        y3="-1.48166"
                        z3="0.38639"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.78997"
                        y3="-2.69592"
                        z3="-0.74155"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.10663"
                        y3="-0.68472"
                        z3="2.23076"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.91239"
                        y3="0.4449"
                        z3="2.91824"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.00003"
                        y3="-1.22993"
                        z3="3.51904"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.97968"
                        y3="2.05297"
                        z3="1.46447"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.14234"
                        y3="-0.53629"
                        z3="-0.0073"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.49198"
                        y3="2.84056"
                        z3="3.32839"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.65441"
                        y3="0.2507"
                        z3="1.85338"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.07162"
                        y3="1.58809"
                        z3="3.80965"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.64059"
                        y3="1.88125"
                        z3="4.83552"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.25052"
                        y3="3.17224"
                        z3="3.77487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.45676"
                        y3="-3.21443"
                        z3="-4.16552"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.2809"
                        y3="-3.53606"
                        z3="-3.7733"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.11491"
                        y3="-1.69012"
                        z3="-5.50152"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.75513"
                        y3="-1.03338"
                        z3="-3.95854"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.95792"
                        y3="-0.75503"
                        z3="-4.4184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C16H19NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.30549999999977</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/C9H12NO2S.C7H7O2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-6-2-4-7(5-3-6)10(8)9/h10H,4H2,1-3H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,15,22,10,11,8,9,14,7,6,3,2;21,19,20,16,17,18,12,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SOO1O1O1N2C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/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-27193.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=000278784-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=7GB</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">000278784</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000267 0.000062 0.069367 0.026458</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.240273e-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">2254.1107412745</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.364879"
                                 y3="0.131038"
                                 z3="-0.7158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.329913"
                                 y3="-0.944545"
                                 z3="1.986214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.741949"
                                 y3="-2.55148"
                                 z3="-2.284069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.315063"
                                 y3="-0.318492"
                                 z3="-1.979165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.191866"
                                 y3="1.263753"
                                 z3="-0.889024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.006435"
                                 y3="-2.135708"
                                 z3="-2.667564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.444123"
                                 y3="-1.7210"
                                 z3="0.058321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.059402"
                                 y3="-1.757341"
                                 z3="-0.450026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.880834"
                                 y3="-1.54456"
                                 z3="0.327327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.29264"
                                 y3="-1.48802"
                                 z3="0.257519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.079882"
                                 y3="-1.025579"
                                 z3="1.565088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.494738"
                                 y3="0.712202"
                                 z3="0.668511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.665827"
                                 y3="-1.671954"
                                 z3="-0.348282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.02792"
                                 y3="-2.150647"
                                 z3="-1.879067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.075357"
                                 y3="-0.604803"
                                 z3="2.609306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.994891"
                                 y3="1.659848"
                                 z3="1.578351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.79345"
                                 y3="0.185224"
                                 z3="0.738052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.178113"
                                 y3="1.594416"
                                 z3="2.727395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.853851"
                                 y3="2.097056"
                                 z3="2.608405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.633172"
                                 y3="0.641095"
                                 z3="1.779562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.085391"
                                 y3="2.0807"
                                 z3="3.842889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.527697"
                                 y3="-2.788068"
                                 z3="-3.749653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.12916"
                                 y3="-1.482862"
                                 z3="-4.442686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.546645"
                                 y3="-2.223691"
                                 z3="-0.853237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.805355"
                                 y3="-0.997955"
                                 z3="-1.210656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.464478"
                                 y3="-1.481661"
                                 z3="0.386385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.789974"
                                 y3="-2.69592"
                                 z3="-0.741549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.106625"
                                 y3="-0.684717"
                                 z3="2.230763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.912393"
                                 y3="0.444898"
                                 z3="2.918241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.000029"
                                 y3="-1.229934"
                                 z3="3.519036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.979675"
                                 y3="2.052974"
                                 z3="1.464474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.142336"
                                 y3="-0.536287"
                                 z3="-0.007302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.491982"
                                 y3="2.840564"
                                 z3="3.328387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.654405"
                                 y3="0.250698"
                                 z3="1.853375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.071615"
                                 y3="1.588093"
                                 z3="3.809651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.640587"
                                 y3="1.881252"
                                 z3="4.835524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.250522"
                                 y3="3.172235"
                                 z3="3.774872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.456761"
                                 y3="-3.214432"
                                 z3="-4.165517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.280901"
                                 y3="-3.536063"
                                 z3="-3.773298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.11491"
                                 y3="-1.690116"
                                 z3="-5.501517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.755134"
                                 y3="-1.033378"
                                 z3="-3.958538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.957915"
                                 y3="-0.75503"
                                 z3="-4.418396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.30549999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12NO2S.C7H7O2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-6-2-4-7(5-3-6)10(8)9/h10H,4H2,1-3H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,15,22,10,11,8,9,14,7,6,3,2;21,19,20,16,17,18,12,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SOO1O1O1N2C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.964803 0.000000 3.754210 4.600354 0.000000 1.643477 5.422363 3.797963 0.000000 1.639820 3.931842 4.168233 2.863542 0.000000 5.296783 5.087951 2.334059 5.665202 4.994864 0.000000 2.208416 2.732555 2.753771 3.101418 3.141631 4.416875 0.000000 3.919478 2.669842 2.393753 4.852267 3.793143 2.440801 2.554873 0.000000 2.989811 1.820329 2.802243 4.127579 3.242964 3.719813 1.363454 1.427787 0.000000 5.026050 2.671338 3.754549 6.149543 4.585695 3.009572 3.749314 1.447076 2.413478 0.000000 5.127974 1.801751 4.755030 6.493622 4.687008 4.376428 3.895198 2.374350 2.576277 1.403159 0.000000 1.879002 4.371396 5.463103 2.846893 2.834315 7.035829 3.240035 5.299996 4.074784 6.205130 5.907632 0.000000 6.305178 4.136099 4.462920 7.295510 5.701575 2.889242 5.126336 2.609807 3.846927 1.512108 2.567880 7.615232 0.000000 4.250925 4.108807 1.406561 4.714691 4.191153 1.256759 3.170026 1.482511 2.559555 2.569745 3.772878 5.927942 3.087232 0.000000 6.418252 2.835689 6.232678 7.872325 5.825719 5.597466 5.308401 3.840824 4.036775 2.631277 1.502802 6.976198 3.199186 5.169828 0.000000 2.827950 4.243057 6.335919 4.083168 3.081514 7.579400 4.018147 5.677040 4.483647 6.293779 5.741517 1.405592 7.692723 6.531204 6.560444 0.000000 2.831003 5.392878 6.098574 3.134107 4.096585 7.951313 3.913274 6.280204 5.000978 7.296803 7.027996 1.403280 8.728608 6.796613 8.126737 2.472940 0.000000 4.680956 6.110157 8.155381 5.411273 5.392401 9.728162 5.662033 7.761242 6.419224 8.450672 7.803449 2.801974 9.916866 8.588355 8.542264 2.468004 2.468051 0.000000 4.139155 5.209831 7.646893 5.212577 4.473541 8.949586 5.185294 6.953447 5.693203 7.493917 6.785908 2.410388 8.915884 7.874775 7.437336 1.410665 2.834814 1.421434 0.000000 4.143516 6.173762 7.456377 4.519122 5.218645 9.265590 5.107866 7.450779 6.106581 8.346750 7.893985 2.410890 9.815768 8.096267 8.836244 2.835290 1.413398 1.419256 2.443928 0.000000 6.198793 7.331813 9.641296 6.879473 6.856019 11.209003 7.093465 9.176478 7.816491 9.786830 9.028235 4.319832 11.257645 10.062021 9.625641 3.854405 3.860305 1.517878 2.550292 2.556224 0.000000 4.615982 6.078018 1.499938 4.161096 5.011808 2.782199 4.072313 3.781013 4.277006 5.039093 6.153575 6.395872 5.471668 2.481142 7.601901 7.384784 6.903063 9.127046 8.701966 8.304574 10.623481 0.000000 4.327413 6.562191 2.485374 3.660453 4.502829 3.443251 4.543614 4.443254 4.829270 5.665647 6.708891 6.150405 6.114021 3.259351 8.128595 7.116256 6.708906 8.912480 8.451748 8.118335 10.418314 1.530585 0.000000 2.496627 3.635955 1.953254 2.832808 3.505626 3.990476 1.046015 2.677974 1.972979 4.063877 4.520560 3.838001 5.265858 2.772372 5.997742 4.805404 4.344746 6.370748 5.997918 5.642547 7.821867 3.140375 3.726887 0.000000 6.292161 4.722449 4.480728 7.193930 5.494633 2.579375 5.448864 2.948810 4.250416 2.164257 3.268451 7.729635 1.103373 3.080522 3.908910 7.815742 8.895888 10.145508 9.100976 10.035621 11.525766 5.286716 5.705081 5.502189 0.000000 7.103219 4.465711 5.529748 8.214015 6.415465 3.974463 5.922540 3.517119 4.584456 2.175667 2.698824 8.260856 1.101722 4.170101 2.764040 8.181201 9.413363 10.388558 9.324118 10.411992 11.659227 6.571554 7.196218 6.182303 1.794145 0.000000 6.773077 4.741311 4.334367 7.593774 6.365492 2.684098 5.383868 2.902058 4.213016 2.167757 3.321901 8.165206 1.103892 3.036480 4.013935 8.389818 9.174169 10.529347 9.624078 10.309576 11.889323 5.217680 6.073970 5.358636 1.761642 1.789306 0.000000 7.157378 3.793530 6.551252 8.540437 6.450086 5.523566 6.050140 4.197942 4.713779 2.798130 2.160323 7.884969 2.796500 5.340232 1.101451 7.506941 9.066219 9.573267 8.440975 9.839970 10.682868 7.820233 8.363439 6.621100 3.468753 2.040811 3.602755 0.000000 6.415167 3.077081 6.789258 7.959181 5.657803 6.219446 5.643535 4.430424 4.456583 3.346596 2.164810 6.795886 3.964707 5.770811 1.106287 6.177978 8.012532 8.173989 6.971921 8.623327 9.191895 8.146720 8.497785 6.420937 4.463966 3.539900 4.901933 1.781810 0.000000 6.969097 3.092007 6.785101 8.422667 6.574302 6.331009 5.654041 4.449454 4.473854 3.347312 2.169411 7.353869 3.949027 5.820347 1.106378 6.932255 8.394931 8.688248 7.672925 9.003259 9.675228 8.204798 8.856445 6.385653 4.803369 3.467201 4.574463 1.783666 1.781487 0.000000 2.931862 3.819886 6.181954 4.389278 2.604317 7.106889 4.062876 5.236392 4.206762 5.678737 5.095843 2.174084 7.002347 6.155918 5.824755 1.094614 3.454491 3.469186 2.196146 3.929469 4.744948 7.272893 6.973248 4.883560 7.066191 7.428528 7.791494 6.717529 5.350858 6.308420 0.000000 2.943053 5.838346 5.753339 2.697148 4.429875 7.793591 3.883894 6.336287 5.134280 7.500320 7.407581 2.174863 8.887617 6.646933 8.624489 3.456707 1.094464 3.466950 3.928945 2.195457 4.749942 6.394131 6.230113 4.061026 9.040043 9.661242 9.218964 9.517050 8.625554 8.900242 4.344286 0.000000 4.996733 5.543948 8.428055 6.179081 5.056028 9.536629 5.974523 7.492145 6.293772 7.850396 7.007279 3.406593 9.225776 8.512302 7.451012 2.168828 3.931219 2.181081 1.096416 3.438200 2.750977 9.534076 9.271029 6.849598 9.412134 9.520623 10.012188 8.448148 6.850070 7.664953 2.526171 5.025297 0.000000 5.001501 7.087097 8.116895 5.115031 6.195673 10.057036 5.852935 8.297029 6.947023 9.253081 8.831747 3.405934 10.726186 8.872187 9.796509 3.931079 2.170573 2.179203 3.438344 1.095799 2.762399 8.879550 8.723258 6.287890 10.970597 11.348246 11.158012 10.808200 9.627839 9.908319 5.025191 2.523453 4.345571 0.000000 6.689998 8.032546 10.034647 7.159409 7.533538 11.757211 7.529359 9.769863 8.383117 10.477089 9.778509 4.840247 11.966995 10.580272 10.450391 4.647959 4.073426 2.180979 3.472181 2.662177 1.102907 10.947364 10.769468 8.172975 12.255595 12.418679 12.531572 11.515711 10.088703 10.462492 5.625284 4.775378 3.822835 2.406181 0.000000 6.679125 7.193787 9.965411 7.529072 7.276185 11.441558 7.308091 9.277190 7.908610 9.759417 8.874179 4.830667 11.229713 10.286444 9.332963 4.202131 4.514801 2.177238 2.863399 3.298022 1.105873 11.055269 10.961429 8.122372 11.578944 11.541939 11.873910 10.410433 8.882148 9.277546 4.979532 5.435597 2.794324 3.546794 1.784993 0.000000 6.671824 7.965507 10.265544 7.342414 7.140324 11.741234 7.801152 9.776782 8.469194 10.347723 9.586471 4.826550 11.781364 10.643111 10.128997 4.208462 4.501952 2.176415 2.874141 3.281623 1.106048 11.204084 10.869184 8.524193 11.973581 12.163545 12.475771 11.159339 9.598500 10.247792 4.983053 5.411659 2.814054 3.520036 1.784631 1.778663 0.000000 5.572645 6.558374 2.119035 5.233857 5.788568 2.410186 4.866673 4.036231 4.827609 5.090599 6.345505 7.375678 5.220022 2.585675 7.717865 8.286406 7.947790 10.118748 9.627009 9.343251 11.617777 1.103580 2.199473 3.995798 4.985685 6.307464 4.806529 7.786743 8.342689 8.334195 8.085703 7.470817 10.412211 9.939963 11.972635 12.006764 12.199465 0.000000 4.896012 6.517873 2.057530 4.208265 5.600464 3.740350 4.242923 4.436779 4.704342 5.762999 6.789386 6.532878 6.298869 3.292134 8.264799 7.653457 6.821895 9.152545 8.892594 8.199095 10.613079 1.101765 2.198150 3.212428 6.235313 7.384640 5.967505 8.555955 8.843555 8.764858 7.691546 6.171877 9.797152 8.652951 10.830072 11.066435 11.254922 1.810180 0.000000 5.270874 7.662213 3.439204 4.373670 5.477806 4.239415 5.569662 5.499974 5.915075 6.694680 7.783650 7.035905 7.029339 4.233905 9.193568 8.054882 7.482030 9.747449 9.360305 8.880504 11.235776 2.165057 1.106186 4.698681 6.565027 8.114211 6.908460 9.384211 9.574434 9.925466 7.955097 6.909260 10.205133 9.409952 11.529390 11.835998 11.664834 2.564875 2.534130 0.000000 3.499000 6.300428 2.711040 2.619610 3.875048 4.126881 4.087139 4.555809 4.615879 5.862279 6.724422 5.242409 6.544352 3.649367 8.164184 6.280733 5.724885 7.957624 7.571590 7.125225 9.450443 2.183627 1.103817 3.332148 6.202511 7.600190 6.622785 8.531660 8.441635 8.863652 6.243801 5.228050 8.433466 7.709088 9.771481 10.046260 9.884398 3.113249 2.553947 1.794986 0.000000 4.459788 6.418203 2.798075 4.105216 4.225393 3.027890 4.789552 4.238616 4.811568 5.277537 6.354370 6.320617 5.581683 3.088827 7.689578 7.107157 7.074497 9.108293 8.487631 8.463102 10.621287 2.183014 1.103252 4.138964 5.015117 6.627445 5.654285 7.837605 7.999688 8.513684 6.800537 6.746715 9.211011 9.168935 11.072727 11.132306 11.004442 2.522192 3.112067 1.788432 1.795406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19NO4S2</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="0.959796"
                                 y3="-1.196582"
                                 z3="0.479058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.518535"
                                 y3="2.316249"
                                 z3="-0.613744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.498263"
                                 y3="-1.830279"
                                 z3="-0.837888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.013771"
                                 y3="-2.818233"
                                 z3="0.217614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.394996"
                                 y3="-0.576179"
                                 z3="1.887997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.327295"
                                 y3="-0.931233"
                                 z3="0.299737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.21018"
                                 y3="-0.337952"
                                 z3="-1.185577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.469027"
                                 y3="0.512633"
                                 z3="-0.348026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.098912"
                                 y3="0.595624"
                                 z3="-0.741058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.060411"
                                 y3="1.783449"
                                 z3="0.011586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.147833"
                                 y3="2.847095"
                                 z3="-0.057063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.696307"
                                 y3="-0.521803"
                                 z3="0.234409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.504074"
                                 y3="1.949674"
                                 z3="0.429526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.206945"
                                 y3="-0.769137"
                                 z3="-0.246141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.342799"
                                 y3="4.302505"
                                 z3="0.262598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.05988"
                                 y3="0.641922"
                                 z3="0.933872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.564743"
                                 y3="-1.206496"
                                 z3="-0.629424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.288634"
                                 y3="0.482879"
                                 z3="-0.114174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.368722"
                                 y3="1.135344"
                                 z3="0.751001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.870399"
                                 y3="-0.690796"
                                 z3="-0.793771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.692648"
                                 y3="1.030866"
                                 z3="-0.294198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.039946"
                                 y3="-3.214065"
                                 z3="-0.634096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.480679"
                                 y3="-3.815317"
                                 z3="0.657571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.716146"
                                 y3="-1.234468"
                                 z3="-1.371057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.70841"
                                 y3="1.389907"
                                 z3="1.358149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.763775"
                                 y3="3.008757"
                                 z3="0.586648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.186042"
                                 y3="1.532188"
                                 z3="-0.331528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.371095"
                                 y3="4.500416"
                                 z3="0.604115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.654578"
                                 y3="4.632475"
                                 z3="1.063435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.150675"
                                 y3="4.942386"
                                 z3="-0.619282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.348231"
                                 y3="1.12409"
                                 z3="1.611552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.240005"
                                 y3="-2.120757"
                                 z3="-1.135907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.681131"
                                 y3="2.038009"
                                 z3="1.289259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.571098"
                                 y3="-1.20954"
                                 z3="-1.457624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.278288"
                                 y3="0.424732"
                                 z3="-1.005558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.670789"
                                 y3="2.06979"
                                 z3="-0.672499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.240266"
                                 y3="1.04702"
                                 z3="0.666633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.141627"
                                 y3="-3.150506"
                                 z3="-0.621866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.697765"
                                 y3="-3.757941"
                                 z3="-1.52908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.814385"
                                 y3="-4.866178"
                                 z3="0.746886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.377054"
                                 y3="-3.79478"
                                 z3="0.656556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.8471"
                                 y3="-3.26347"
                                 z3="1.539822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C16H19NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.30549999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12NO2S.C7H7O2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10;1-6-2-4-7(5-3-6)10(8)9/h10H,4H2,1-3H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,15,22,10,11,8,9,14,7,6,3,2;21,19,20,16,17,18,12,4,5,1/E:;(2,3)(4,5)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3SOO1O1O1N2C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s2s7s8;s8;s2s10;s1;s10;s3s6s8;s11;s12;s12;;s16s18;s17s18;s18;s3;s22;s7;s13;s13;s13;s15;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252181 0.1400620 0.1054321</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= 17020 NPrTT= 84793 LenC2= 14035 LenP2D= 41759.</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= 284 RedAO= T EigKep= 8.52D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 266 267 267 267 267 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.46255649195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.60053281363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137976321677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.12871001474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.471822798891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.63692431073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.508214295991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.82055259562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183628284885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.03258911932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212036523706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.04996755718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017378437859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.25369570038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203728143204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.30915055942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055454859038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.31649065477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007340095345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.31883766501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002347010246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32259318265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003755517636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32304534184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452159185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32306708096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021739127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32307132509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004244122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311865366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047328571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311725315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001400505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311881875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001565600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311869300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311925073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311930125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311930290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311930301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311930314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.32311930315</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">-1771.32311930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.764466593990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.675473470502e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.885573015934e+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=830769583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264478 IEndB=      264478 NGot=   939524096 MDV=   120328934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328934 LenY=   120247837</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=  40470 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523388 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=830517673.</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= 40470 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.35D+03 4.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.17D+03 5.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.10D+00 2.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.10D-03 4.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 5.39D-07 5.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.57D-11 6.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 8.05D-15 7.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 615 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 285.83 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">403.648 -33.054 298.465 -8.163 11.035 155.392</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">891.485 -263.120 844.711 12.823 -3.119 385.113</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">PT4445.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T09:05:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-88.26360 -88.12708 -18.80865 -18.76517 -18.76375 -18.76234 -14.02744 -10.03684 -9.98254 -9.95887 -9.95622 -9.95399 -9.94276 -9.94022 -9.93892 -9.93254 -9.93222 -9.92560 -9.92526 -9.91847 -9.90682 -9.89715 -9.88041 -7.85651 -7.72896 -5.87714 -5.87483 -5.87199 -5.75058 -5.74617 -5.74072 -1.00664 -0.95319 -0.93089 -0.86999 -0.85899 -0.80520 -0.80260 -0.72981 -0.72318 -0.70255 -0.69896 -0.69226 -0.65888 -0.65129 -0.60720 -0.60147 -0.58336 -0.57252 -0.54282 -0.53450 -0.50436 -0.49365 -0.47688 -0.46545 -0.43928 -0.43537 -0.43072 -0.42195 -0.41325 -0.40547 -0.40022 -0.39841 -0.39764 -0.39515 -0.38859 -0.38593 -0.38218 -0.37183 -0.36825 -0.35688 -0.35498 -0.35319 -0.34209 -0.34029 -0.33682 -0.33353 -0.32477 -0.32106 -0.32050 -0.31510 -0.29695 -0.26706 -0.25912 -0.25068 -0.24878 -0.24338 -0.23904 -0.23874 -0.23675 -0.23394 -0.23265 -0.19468</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.14253 -0.07270 -0.05943 -0.05881 -0.03761 -0.01989 -0.01758 0.00437 0.01604 0.03794 0.05477 0.05685 0.07816 0.08277 0.08501 0.09655 0.10011 0.10756 0.11530 0.12074 0.12444 0.13825 0.13999 0.14068 0.14261 0.14375 0.15208 0.15616 0.16489 0.16577 0.16813 0.16982 0.17234 0.18295 0.18601 0.19732 0.19903 0.20549 0.21048 0.21613 0.22920 0.23426 0.23545 0.24102 0.24740 0.25289 0.25670 0.26741 0.27384 0.27563 0.28022 0.28723 0.29716 0.30206 0.30334 0.30826 0.31508 0.31863 0.32231 0.33023 0.33441 0.33955 0.34582 0.35490 0.35835 0.36178 0.36446 0.37386 0.37896 0.38598 0.39255 0.39706 0.40026 0.40491 0.41314 0.41434 0.42046 0.42831 0.43454 0.44790 0.46193 0.46646 0.47384 0.47666 0.49283 0.50574 0.50846 0.51627 0.51829 0.52125 0.54140 0.55554 0.55864 0.57683 0.58882 0.59981 0.60963 0.61692 0.62886 0.63688 0.66048 0.66674 0.68982 0.69815 0.71238 0.71839 0.73522 0.74324 0.75688 0.76669 0.77884 0.78214 0.79598 0.81904 0.83376 0.85600 0.86285 0.87948 0.88103 0.89888 0.90663 0.90888 0.92042 0.92947 0.94699 0.96065 0.97311 0.98227 1.00565 1.01220 1.02500 1.02993 1.03480 1.04330 1.05117 1.06047 1.07230 1.08959 1.09433 1.11009 1.11424 1.13813 1.15591 1.16976 1.18729 1.19690 1.20326 1.23008 1.24349 1.25940 1.27492 1.29380 1.33653 1.35536 1.38615 1.42960 1.44385 1.59132 1.69410 1.75217 5.08166 5.10626 5.12085 5.12823 5.15828 5.27585 7.39436 7.45741 22.27278 22.30350 22.49588 22.51331 22.52164 22.55430 22.59066 22.59717 22.61864 22.62742 22.63107 22.63860 22.65902 22.68825 22.75715 22.76175 31.51749 41.41095 41.44047 41.51339 41.55703 191.63491 191.72226</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.891760 0.287924 -0.334838 -0.544351 -0.527349 -0.249691 -0.384653 0.217558 -0.374926 0.419927 -0.278641 -0.086573 -0.759992 0.220013 -0.746788 -0.237759 -0.223304 0.453783 -0.333406 -0.395329 -0.800064 -0.254169 -0.668792 0.331541 0.264148 0.203737 0.246254 0.235917 0.249450 0.246998 0.284259 0.279573 0.241021 0.242639 0.228554 0.236042 0.237766 0.238099 0.221876 0.210951 0.270039 0.240795</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S S O O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.891760 0.287924 -0.334838 -0.544351 -0.527349 -0.249691 -0.053112 0.217558 -0.374926 0.419927 -0.278641 -0.086573 -0.045853 0.220013 -0.014423 0.046499 0.056268 0.453783 -0.092385 -0.152690 -0.097702 0.205806 0.052994</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.86834799e-01 1.61669414e+00 -7.71955147e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.03647646e+02 -3.30543295e+01 2.98465316e+02 -8.16331160e+00 1.10346929e+01 1.55391633e+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">-64.4005 -22.2247 -9.5710 -6.7638 -2.8613 -2.3234 0.0007 0.0018 0.0025</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-64.3862 -22.2163 -4.9545 19.4280 31.3047 43.4988 48.8262 54.2627 64.9249 74.7647 95.0512 106.4622 113.2814 118.1066 130.0309 145.1603 164.7484 212.0500 219.7624 247.9803 259.6967 279.1860 281.6409 295.6655 313.1832 332.7349 345.6385 361.1562 374.9605 376.7371 395.5596 407.1768 415.4158 430.4766 471.1326 491.0221 507.7350 543.8196 579.8288 586.2192 621.1922 624.4712 681.1545 698.0611 708.5617 751.0075 771.7533 775.0526 786.3628 824.2496 824.8533 829.7972 846.8324 901.1293 903.4581 962.0460 975.5665 981.5953 986.5491 995.7465 997.9495 1026.7427 1027.8576 1042.2429 1049.7093 1049.8806 1081.1864 1099.5546 1116.7786 1119.7099 1158.1533 1167.4948 1183.3382 1217.3934 1223.0367 1276.2196 1295.4807 1329.6349 1355.5657 1379.5122 1391.2672 1395.2795 1400.5210 1401.4766 1406.2854 1406.8841 1420.2469 1450.5130 1458.4873 1459.2377 1461.6131 1466.0961 1468.5323 1470.2186 1471.7367 1474.8476 1492.2696 1539.6160 1592.5548 1595.4472 1605.9860 2980.6758 2982.0388 2988.4602 3002.1510 3034.1055 3052.7621 3061.0263 3083.4561 3085.7373 3091.7190 3092.9515 3101.9727 3108.3338 3118.7994 3132.5200 3138.0829 3162.3632 3165.6981 3260.2841</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.0185 1.0303 6.2877 5.9014 4.2158 4.9458 4.7059 6.2166 3.1558 5.6677 5.1152 3.1498 1.3091 4.0648 4.8030 8.2302 2.8269 6.8764 7.1083 1.3251 4.7407 5.2370 4.1984 4.7239 2.7328 3.5052 3.3146 6.3212 5.5035 5.3308 5.7698 2.8524 6.8438 4.3819 5.2389 6.9449 3.1670 6.3905 5.6672 5.6373 6.9760 8.4631 4.5885 3.8976 3.2798 7.6212 2.3743 5.9465 9.6486 1.7889 1.3763 2.2009 1.2522 2.4519 11.2464 1.3071 1.6398 1.3937 1.7217 2.7828 2.2732 1.4434 2.5440 1.5239 1.6195 2.3712 2.3330 2.1610 1.2949 2.9802 1.6409 3.4462 1.1389 2.9990 2.3782 1.1255 1.2644 1.7987 1.5660 4.6829 3.1051 1.2572 1.2939 1.2457 1.5778 3.9166 3.8296 1.1464 1.0808 1.0891 1.0594 1.2125 1.0389 1.0464 2.3617 1.1110 1.0519 3.3532 6.9066 6.0023 9.3111 1.0383 1.0375 1.0362 1.0367 1.0590 1.0976 1.0975 1.0970 1.0975 1.0989 1.1034 1.0980 1.0978 1.1071 1.0894 1.0893 1.0952 1.0965 1.0730</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0025 0.0003 0.0001 0.0013 0.0024 0.0055 0.0066 0.0108 0.0078 0.0187 0.0272 0.0210 0.0099 0.0334 0.0478 0.1022 0.0452 0.1822 0.2023 0.0480 0.1884 0.2405 0.1962 0.2433 0.1579 0.2286 0.2333 0.4858 0.4559 0.4458 0.5319 0.2786 0.6958 0.4784 0.6851 0.9866 0.4810 1.1135 1.1226 1.1414 1.5860 1.9445 1.2543 1.1190 0.9702 2.5326 0.8332 2.1046 3.5153 0.7160 0.5517 0.8929 0.5291 1.1731 5.4085 0.7128 0.9195 0.7912 0.9873 1.6256 1.3338 0.8965 1.5836 0.9753 1.0514 1.5399 1.6068 1.5393 0.9515 2.2014 1.2968 2.7676 0.9396 2.6187 2.0959 1.0801 1.2502 1.8736 1.6954 5.2506 3.5412 1.4420 1.4953 1.4416 1.8385 4.5675 4.5512 1.4211 1.3545 1.3663 1.3334 1.5356 1.3201 1.3326 3.0139 1.4238 1.3801 4.6831 10.3205 9.0018 14.1492 5.4349 5.4358 5.4524 5.5052 5.7441 6.0267 6.0586 6.1449 6.1570 6.1887 6.2193 6.2247 6.2493 6.3450 6.2985 6.3201 6.4528 6.4746 6.7199</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.4617 0.4784 1.3498 0.5073 0.0803 1.9843 0.9885 0.3640 1.4027 0.5913 5.8448 2.4193 1.8027 5.2436 16.2966 7.7362 1.5249 21.2751 11.0421 2.9618 16.1744 5.5679 1.1958 0.9925 2.9891 10.9818 7.5023 2.8650 4.8326 8.3563 45.8077 0.2964 73.5833 6.0251 1.0953 9.9167 69.1785 3.7129 6.6723 20.1515 0.1979 9.9904 0.8127 9.3566 0.5081 11.2891 29.3724 23.1002 69.9215 1.3641 34.9181 8.7385 0.7870 17.3954 55.2127 2.1502 67.5292 4.7962 3.6411 22.4601 19.9696 17.4359 171.4218 0.7011 12.6643 33.1511 13.8804 45.1615 4.7261 83.6671 8.6130 27.2618 27.1985 15.8197 37.1823 3.4978 2.3068 58.7094 18.7190 2.5063 8.4663 39.4041 15.0261 38.7629 37.7099 87.1896 57.3530 9.3219 9.0083 31.3239 24.2664 4.2949 20.1058 13.8244 30.5255 15.1277 17.3958 149.6213 0.4534 9.1519 304.1759 28.3141 30.9254 24.2982 24.3195 39.8104 10.9810 16.1108 8.2483 29.4271 18.4269 1.1223 6.7375 37.7670 16.5933 11.7508 14.2379 1.9408 14.3779 110.8807</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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         </module>
      </module>
   </module>
</module>
