<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189131</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.53898"
                        y3="-0.95611"
                        z3="0.56886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.13443"
                        y3="-2.74123"
                        z3="1.65227"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.54604"
                        y3="3.57338"
                        z3="-0.61398"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.64122"
                        y3="-0.20875"
                        z3="-0.9906"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.79235"
                        y3="-0.71132"
                        z3="0.43808"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.81824"
                        y3="1.42942"
                        z3="0.99469"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.85502"
                        y3="-2.14481"
                        z3="-1.17655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.68949"
                        y3="0.75504"
                        z3="-1.17594"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94783"
                        y3="-1.17095"
                        z3="-0.09294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.78021"
                        y3="0.47337"
                        z3="-0.39455"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67839"
                        y3="-0.11758"
                        z3="-1.69912"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.12616"
                        y3="-2.31032"
                        z3="0.36104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0566"
                        y3="1.21198"
                        z3="-0.29216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7919"
                        y3="0.05555"
                        z3="-0.72429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.53249"
                        y3="1.8716"
                        z3="-2.12728"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.01933"
                        y3="-3.38805"
                        z3="0.98775"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.88632"
                        y3="2.59295"
                        z3="0.37183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.81809"
                        y3="-0.90357"
                        z3="-0.5163"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.86944"
                        y3="1.23173"
                        z3="0.06359"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.77091"
                        y3="0.43782"
                        z3="1.17261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.82302"
                        y3="0.65321"
                        z3="2.1937"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.79402"
                        y3="-1.02846"
                        z3="-2.33327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6454"
                        y3="0.75104"
                        z3="-2.41003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.47764"
                        y3="-2.75707"
                        z3="-0.46899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.65215"
                        y3="-1.95689"
                        z3="1.08446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.49168"
                        y3="1.35197"
                        z3="-1.31192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.82503"
                        y3="0.62735"
                        z3="0.26125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.93643"
                        y3="1.62567"
                        z3="-3.12351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.49837"
                        y3="2.22049"
                        z3="-2.25956"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1096"
                        y3="2.76553"
                        z3="-1.77572"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.52006"
                        y3="-4.0211"
                        z3="0.22484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.47372"
                        y3="-4.03201"
                        z3="1.69876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.80279"
                        y3="2.89704"
                        z3="0.90813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.02611"
                        y3="2.62572"
                        z3="1.06881"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.12938"
                        y3="2.03795"
                        z3="-0.05731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.88263"
                        y3="-2.50748"
                        z3="2.59204"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.68065"
                        y3="-2.71766"
                        z3="-0.97498"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.63821"
                        y3="-2.13993"
                        z3="-2.16668"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.34909"
                        y3="3.91957"
                        z3="-1.05895"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.37492"
                        y3="-0.27097"
                        z3="2.43809"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4102"
                        y3="1.06761"
                        z3="3.13083"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.56948"
                        y3="1.39048"
                        z3="1.84028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2403999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/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-22244.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=000189131.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189131</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">9 10 16 36 17 39 8 9 11 18 20 19 20 18 37 38 10 15 12 13 14 22 23 16 24 25 17 26 27 18 19 28 29 30 31 32 33 34 35 21 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7366 1.7406 1.4503 1.0006 1.4314 0.9812 1.436 1.3512 1.5006 1.3773 1.364 1.344 1.3866 1.4064 1.0249 1.0136 1.371 1.4753 1.4763 1.4782 1.49 1.1159 1.1229 1.5336 1.1194 1.1198 1.5417 1.1175 1.1129 1.4199 1.4178 1.1028 1.0994 1.1206 1.1106 1.1036 1.1045 1.1076 1.101 1.4819 1.1038 1.1047 1.1071</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">9 16 17 8 8 9 18 19 18 18 37 4 4 10 1 1 4 1 1 8 4 4 4 14 14 22 9 9 9 16 16 24 10 10 10 17 17 26 11 11 18 8 8 8 28 28 29 2 2 2 12 12 31 3 3 3 13 13 33 5 5 7 6 6 14 5 5 6 20 20 20 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 36 39 9 11 11 20 20 37 38 38 10 15 15 4 12 12 8 13 13 14 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 19 19 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 7 14 14 14 35 35 6 21 21 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">91.0114 109.94 111.0656 113.4561 122.7001 123.8155 118.6613 117.9535 114.9681 116.6619 111.5379 111.6735 120.8984 127.4231 111.9002 119.2256 128.8738 111.9581 119.4499 128.5919 110.8147 108.0508 108.6686 112.9046 110.2587 105.9427 110.113 112.3466 109.9936 109.6744 111.2584 103.3019 112.4587 109.6061 111.6018 108.8933 109.4292 104.5226 123.8784 120.054 116.0676 112.0113 114.7008 110.2824 107.856 105.8232 105.6059 108.7601 102.8439 110.1923 112.4832 112.6689 109.4423 110.0699 110.0647 103.2083 111.3503 112.5373 109.3123 115.4625 121.2266 123.1172 123.0675 116.2873 120.6421 122.9703 118.8395 118.1826 112.6964 111.9461 110.8264 108.2458 106.9257 105.8403</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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">10 10 9 9 36 36 36 39 39 39 9 9 11 11 8 8 11 11 8 8 8 9 9 9 20 20 18 18 20 20 19 19 37 37 38 38 4 4 15 15 4 4 4 10 10 10 1 1 1 4 4 4 1 1 1 8 8 8 4 4 22 22 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 19 19 11 11 18 18 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">9 9 10 10 16 16 16 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 11 11 18 18 20 20 19 19 20 20 18 18 18 18 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 12 8 13 12 31 32 13 33 34 10 15 10 15 1 12 1 12 14 22 23 14 22 23 7 14 6 21 14 35 5 21 5 14 5 14 1 13 1 13 28 29 30 28 29 30 16 24 25 16 24 25 17 26 27 17 26 27 18 19 18 19 18 19 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 5 7 5 7 6 35 6 35 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">0.198 -179.5882 -0.036 179.9109 87.6435 -152.906 -36.3156 -83.9085 39.1912 155.7668 0.2814 179.5233 178.4126 -2.3456 -0.3072 179.4531 -178.4143 1.346 -117.2383 118.5799 4.0573 60.6981 -63.4837 -178.0062 176.2621 1.1683 0.5841 179.5593 -0.8622 179.7797 -0.7487 -179.7303 8.4713 -176.538 141.8602 -43.1491 -0.1249 179.9342 -179.3057 0.7533 -93.0153 30.3506 149.4072 86.0975 -150.5365 -31.48 -19.9545 -142.515 103.0106 160.3004 37.7398 -76.7346 -111.4359 127.2862 11.9868 68.5011 -52.7767 -168.0761 -114.9425 65.0055 6.4226 -173.6293 124.7036 -55.3483 33.4525 -79.7917 155.9268 157.5732 44.329 -79.9525 -88.768 157.9878 33.7064 -87.238 150.4188 27.2807 34.4464 -87.8968 148.9651 148.135 25.7918 -97.3463 177.3668 2.6566 -2.5832 -177.2934 -177.4948 1.8363 2.4572 -178.2117 15.1354 137.4393 -104.648 -165.8401 -43.5362 74.3766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</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= 14878 NPrTT= 74423 LenC2= 13086 LenP2D= 40736.</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= 260 RedAO= T EigKep= 1.10D-03 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 34 out of a maximum of 223</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">0.00094 0.00136 0.00183 0.00311 0.00392 0.00466 0.00579 0.00760 0.01002 0.01013 0.01285 0.01422 0.01477 0.01511 0.01621 0.01709 0.01775 0.01858 0.02050 0.02063 0.02188 0.02474 0.02856 0.03267 0.03780 0.04173 0.04776 0.05410 0.05438 0.05513 0.05669 0.05863 0.06029 0.06214 0.06501 0.06906 0.07205 0.07402 0.07612 0.09529 0.09943 0.10070 0.11246 0.11745 0.12768 0.13036 0.13676 0.13770 0.13818 0.14981 0.15754 0.15805 0.15940 0.15995 0.16009 0.16039 0.16089 0.16210 0.16383 0.16667 0.20865 0.21793 0.22452 0.23239 0.23431 0.24076 0.24281 0.24713 0.24834 0.25004 0.25063 0.25213 0.25463 0.25832 0.27297 0.27631 0.29451 0.30622 0.31240 0.31462 0.31623 0.31781 0.31878 0.32053 0.32220 0.32330 0.32668 0.32766 0.32922 0.33085 0.33134 0.33178 0.33262 0.33334 0.33511 0.33596 0.33749 0.33991 0.34295 0.34465 0.35097 0.35543 0.37375 0.39114 0.40818 0.41599 0.41771 0.43149 0.43684 0.45213 0.45714 0.46873 0.47640 0.48107 0.50439 0.51284 0.51589 0.54728 0.55571 0.93474</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.59155204D-09.</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">0.00148354 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000050 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">3.34948 3.43363 2.76861 1.87012 2.77301 1.86931 2.70168 2.57277 2.82457 2.59124 2.57749 2.57676 2.60436 2.60511 1.92870 1.92028 2.61075 2.83796 2.83382 2.84271 2.87137 2.09258 2.08682 2.93331 2.08820 2.09611 2.91933 2.08715 2.08865 2.71182 2.66678 2.09016 2.08789 2.07703 2.08291 2.08991 2.09435 2.09710 2.07441 2.84162 2.07761 2.08430 2.08977 1.57404 1.93762 1.92794 2.02818 2.11804 2.13520 2.06696 2.02698 2.03743 2.15994 2.07316 1.94939 2.11402 2.21973 1.93390 2.15139 2.19704 1.93905 2.08796 2.25563 1.96777 1.88322 1.86009 1.93564 1.95184 1.85985 1.97594 1.92694 1.90033 1.90096 1.90253 1.85297 1.97173 1.91168 1.92759 1.89165 1.89327 1.86448 2.10640 2.15824 2.01855 1.95721 1.94492 1.90463 1.89966 1.90256 1.85148 1.93304 1.84178 1.95416 1.93146 1.90334 1.89942 1.85430 1.94542 1.93913 1.89505 1.92842 1.90092 2.01712 2.11293 2.15302 2.16483 2.00984 2.10851 2.17510 2.05970 2.04828 1.93048 1.92691 1.91915 1.92520 1.89871 1.86199 0.00911 -3.09063 0.00269 3.11206 1.55378 -2.63851 -0.57476 -3.03201 -0.97063 1.15301 0.02156 -3.11033 3.10086 -0.03102 -0.01916 3.07923 -3.09780 0.00060 -1.73668 2.40291 0.41112 1.33876 -0.80483 -2.79663 -3.12689 0.03033 0.00833 3.13367 0.00347 -3.13723 -0.02520 3.13255 0.00854 3.13410 2.97735 -0.18027 -0.01330 -3.11873 3.11787 0.01243 -1.23646 0.89806 2.93691 1.91645 -2.23221 -0.19336 -0.70652 -2.84291 1.41253 2.48337 0.34698 -1.68076 -1.60025 2.57251 0.52369 1.50254 -0.60789 -2.65671 -2.89831 0.24495 -0.78430 2.35896 1.28911 -1.85081 1.00242 -1.03388 -3.12273 -3.12998 1.11690 -0.97194 -1.11539 3.13149 1.04264 -1.06887 3.11989 1.03622 1.05290 -1.04152 -3.12519 3.07116 0.97673 -1.10693 3.09470 -0.03001 -0.04843 3.11004 -3.11174 0.02892 0.03145 -3.11109 0.20020 2.33604 -1.89725 -2.95645 -0.82062 1.22928</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000005 0.006928 0.001484</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">-3.824246e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">9 10 16 36 17 39 8 9 11 18 20 19 20 18 37 38 10 15 12 13 14 22 23 16 24 25 17 26 27 18 19 28 29 30 31 32 33 34 35 21 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7725 1.817 1.4651 0.9896 1.4674 0.9892 1.4297 1.3615 1.4947 1.3712 1.3639 1.3636 1.3782 1.3786 1.0206 1.0162 1.3815 1.5018 1.4996 1.5043 1.5195 1.1073 1.1043 1.5522 1.105 1.1092 1.5448 1.1045 1.1053 1.435 1.4112 1.1061 1.1049 1.0991 1.1022 1.1059 1.1083 1.1097 1.0977 1.5037 1.0994 1.103 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 16 17 8 8 9 18 19 18 18 37 4 4 10 1 1 4 1 1 8 4 4 4 14 14 22 9 9 9 16 16 24 10 10 10 17 17 26 11 11 18 8 8 8 28 28 29 2 2 2 12 12 31 3 3 3 13 13 33 5 5 7 6 6 14 5 5 6 20 20 20 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 36 39 9 11 11 20 20 37 38 38 10 15 15 4 12 12 8 13 13 14 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 18 19 19 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 7 14 14 14 35 35 6 21 21 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">90.1857 111.0176 110.4626 116.2064 121.3549 122.3379 118.428 116.1372 116.7363 123.7552 118.7833 111.6921 121.1243 127.1809 110.8044 123.2658 125.8813 111.0993 119.6313 129.2382 112.7447 107.9006 106.5753 110.9041 111.8324 106.5615 113.2132 110.4057 108.8811 108.9169 109.0068 106.1673 112.9719 109.531 110.4429 108.3835 108.4767 106.827 120.6878 123.658 115.6541 112.14 111.4357 109.1272 108.8427 109.0087 106.0819 110.7552 105.5263 111.9649 110.6648 109.0532 108.8288 106.2435 111.4645 111.1041 108.5785 110.4902 108.9146 115.5724 121.062 123.3592 124.0358 115.1556 120.8086 124.6239 118.0123 117.3576 110.6084 110.4039 109.9594 110.3056 108.7883 106.6843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 10 9 9 36 36 36 39 39 39 9 9 11 11 8 8 11 11 8 8 8 9 9 9 20 20 18 18 20 20 19 19 37 37 38 38 4 4 15 15 4 4 4 10 10 10 1 1 1 4 4 4 1 1 1 8 8 8 4 4 22 22 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 19 19 11 11 18 18 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 10 10 16 16 16 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 11 11 18 18 20 20 19 19 20 20 18 18 18 18 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 12 8 13 12 31 32 13 33 34 10 15 10 15 1 12 1 12 14 22 23 14 22 23 7 14 6 21 14 35 5 21 5 14 5 14 1 13 1 13 28 29 30 28 29 30 16 24 25 16 24 25 17 26 27 17 26 27 18 19 18 19 18 19 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 5 7 5 7 6 35 6 35 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.5218 -177.0798 0.1539 178.3082 89.025 -151.1752 -32.9311 -173.7216 -55.6133 66.0625 1.2352 -178.2086 177.6664 -1.7774 -1.0979 176.427 -177.4908 0.0341 -99.5047 137.6766 23.5552 76.7053 -46.1134 -160.2349 -179.1576 1.738 0.4774 179.546 0.1989 -179.75 -1.4437 179.4821 0.4893 179.5708 170.5897 -10.3288 -0.7618 -178.6903 178.6406 0.7121 -70.844 51.4549 168.2724 109.8046 -127.8965 -11.079 -40.4807 -162.8869 80.932 142.2866 19.8805 -96.3007 -91.6874 147.3938 30.005 86.0892 -34.8296 -152.2184 -166.0609 14.0346 -44.9372 135.1583 73.8607 -106.0438 57.4345 -59.2372 -178.9192 -179.3345 63.9938 -55.6882 -63.9074 179.4209 59.7389 -61.2419 178.7566 59.3712 60.3266 -59.6749 -179.0603 175.9642 55.9628 -63.4226 177.3131 -1.7196 -2.775 178.1922 -178.2894 1.6568 1.8017 -178.2521 11.4707 133.8451 -108.7045 -169.3922 -47.0178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.538982"
                                 y3="-0.956106"
                                 z3="0.568863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.134426"
                                 y3="-2.741231"
                                 z3="1.652265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.546041"
                                 y3="3.573375"
                                 z3="-0.613981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.64122"
                                 y3="-0.20875"
                                 z3="-0.990599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.792348"
                                 y3="-0.711316"
                                 z3="0.438077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.81824"
                                 y3="1.429424"
                                 z3="0.994694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.855021"
                                 y3="-2.144807"
                                 z3="-1.176548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.689486"
                                 y3="0.755037"
                                 z3="-1.175936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.947832"
                                 y3="-1.170952"
                                 z3="-0.092936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.780207"
                                 y3="0.473371"
                                 z3="-0.394551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.678385"
                                 y3="-0.117576"
                                 z3="-1.699116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.126156"
                                 y3="-2.310319"
                                 z3="0.361043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.056602"
                                 y3="1.211984"
                                 z3="-0.292159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.791903"
                                 y3="0.055549"
                                 z3="-0.724292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.532493"
                                 y3="1.871599"
                                 z3="-2.12728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.019325"
                                 y3="-3.388051"
                                 z3="0.987754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.886322"
                                 y3="2.592949"
                                 z3="0.371834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.818089"
                                 y3="-0.903569"
                                 z3="-0.516301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.869437"
                                 y3="1.231731"
                                 z3="0.063589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.770911"
                                 y3="0.437816"
                                 z3="1.172606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.823024"
                                 y3="0.653208"
                                 z3="2.193696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.794018"
                                 y3="-1.028462"
                                 z3="-2.333273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.645403"
                                 y3="0.751043"
                                 z3="-2.410032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.477636"
                                 y3="-2.757074"
                                 z3="-0.468986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.65215"
                                 y3="-1.95689"
                                 z3="1.084462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.491678"
                                 y3="1.351971"
                                 z3="-1.311919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.825029"
                                 y3="0.627351"
                                 z3="0.261251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.936431"
                                 y3="1.625669"
                                 z3="-3.123505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.498368"
                                 y3="2.220486"
                                 z3="-2.259561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.109599"
                                 y3="2.765529"
                                 z3="-1.775723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.520059"
                                 y3="-4.021102"
                                 z3="0.224835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.473722"
                                 y3="-4.032011"
                                 z3="1.698755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.80279"
                                 y3="2.897035"
                                 z3="0.908133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.026115"
                                 y3="2.625716"
                                 z3="1.068813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.129378"
                                 y3="2.037954"
                                 z3="-0.057305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.88263"
                                 y3="-2.507477"
                                 z3="2.592039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.680649"
                                 y3="-2.717659"
                                 z3="-0.974977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.638206"
                                 y3="-2.139931"
                                 z3="-2.166683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.349086"
                                 y3="3.91957"
                                 z3="-1.058946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.374921"
                                 y3="-0.270971"
                                 z3="2.438088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.410197"
                                 y3="1.067607"
                                 z3="3.130834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.569484"
                                 y3="1.390481"
                                 z3="1.840279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2403999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3938073 0.1854002 0.1518661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
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                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.1790 -107.9791 -106.0194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.9324 1.5167 -6.7232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8802 -7.9199 -5.9602 20.9324 1.5167 -6.7232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.0477 -37.6311 9.3913 15.5541 91.7436 -5.5846 -24.3566 -12.7419 -11.0565 -34.6271</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4906.6659 -2329.3053 -990.0361 136.3604 75.8642 -132.0236 102.8294 276.8111 130.7737 -1128.6259 -1015.6417 -508.4578 81.0150 91.0867 -68.3533</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.870059"
                                 y3="-0.790456"
                                 z3="0.677669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.511176"
                                 y3="-3.264336"
                                 z3="1.997538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.59286"
                                 y3="3.45637"
                                 z3="-0.172471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.807881"
                                 y3="-0.507705"
                                 z3="-0.864039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.039529"
                                 y3="-0.063361"
                                 z3="-0.036461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.440004"
                                 y3="1.13865"
                                 z3="1.339214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.423651"
                                 y3="-1.27083"
                                 z3="-1.927321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.662417"
                                 y3="0.572987"
                                 z3="-1.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="1.266109"
                                 y3="-1.312905"
                                 z3="0.133574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-0.521596">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-0.544739"
                                 y3="-0.683076"
                                 z3="-1.475422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.519758"
                                 y3="-2.456844"
                                 z3="0.752566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.992519"
                                 y3="1.537715"
                                 z3="-0.582049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.661851"
                                 y3="-0.153413"
                                 z3="-0.59208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.248602"
                                 y3="1.55237"
                                 z3="-2.306523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.429461"
                                 y3="-3.66701"
                                 z3="1.0952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.793711"
                                 y3="2.773848"
                                 z3="0.322928">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.859952">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-1.44694"
                                 y3="0.686118"
                                 z3="0.521691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.717621"
                                 y3="0.725821"
                                 z3="1.028397">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-4.832711"
                                 y3="1.199143"
                                 z3="1.919308">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-0.685543"
                                 y3="-1.76089"
                                 z3="-1.686852">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-0.517047"
                                 y3="-0.171404"
                                 z3="-2.453633">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.290384"
                                 y3="-2.796177"
                                 z3="0.082033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.025056"
                                 y3="-2.102754"
                                 z3="1.680061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.129205"
                                 y3="1.885328"
                                 z3="-1.621443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.931404"
                                 y3="1.034799"
                                 z3="-0.286787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.249682"
                                 y3="1.099301"
                                 z3="-3.315538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.245307"
                                 y3="1.967962"
                                 z3="-2.103045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.939786"
                                 y3="2.406908"
                                 z3="-2.297059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.927731"
                                 y3="-4.047996"
                                 z3="0.188843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.809059"
                                 y3="-4.474074"
                                 z3="1.527447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.690484"
                                 y3="3.419809"
                                 z3="0.240362">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.669465"
                                 y3="2.464435"
                                 z3="1.381388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-0.43565"
                                 y3="1.02113"
                                 z3="0.7864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="2.233568"
                                 y3="-3.34759"
                                 z3="2.943772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.423534"
                                 y3="-1.454336"
                                 z3="-2.018066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.805818"
                                 y3="-1.539856"
                                 z3="-2.687915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="2.463302"
                                 y3="4.315352"
                                 z3="0.300677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.764634"
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                                 z3="1.691279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-4.561963"
                                 y3="1.062582"
                                 z3="2.979767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.00027"
                                 y3="2.282175"
                                 z3="1.77134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
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                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
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                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2403999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.826824 0.000000 4.339943 7.062825 0.000000 2.590249 4.323060 4.402080 0.000000 6.984343 7.569354 7.509700 4.937581 0.000000 5.688221 6.658367 5.743408 4.256003 2.428126 0.000000 6.828435 7.389232 7.850117 4.429311 2.326507 4.176531 0.000000 2.649055 5.095618 3.214323 1.429666 5.863435 4.881870 5.452714 0.000000 1.772470 2.971975 4.959831 1.361452 5.453445 4.604233 5.122783 2.369937 0.000000 1.817000 4.603017 2.913645 2.326527 6.924905 5.625638 6.678283 1.381549 2.542442 0.000000 4.038338 5.297449 5.355112 1.494699 3.829910 3.851349 2.972845 2.549885 2.502943 3.733548 0.000000 2.882078 2.483494 6.334000 2.548641 5.209454 4.693818 4.913135 3.805183 1.499595 4.023558 3.040285 0.000000 2.875272 5.648747 2.409987 3.795416 8.208222 6.725166 8.043461 2.607829 4.008924 1.504297 5.129984 5.458734 0.000000 4.749347 5.813615 5.595460 2.509793 2.443393 2.450479 2.476980 3.464953 3.231710 4.559709 1.519466 3.445764 5.901858 0.000000 4.125937 6.581769 3.160131 2.553214 5.977298 5.202728 5.472130 1.501784 3.763533 2.582975 2.983960 5.095393 3.240850 3.784144 0.000000 3.244105 1.465083 7.328235 3.769110 6.646562 6.174679 6.199194 4.848979 2.548179 4.752718 4.405612 1.552243 6.039172 4.974785 6.232684 0.000000 3.699086 6.396005 1.467412 4.592674 8.338978 6.524255 8.573993 3.442008 4.808969 2.542319 5.831512 6.185750 1.544841 6.258534 3.857927 6.904400 0.000000 6.104802 6.823474 6.905325 3.838304 1.371228 2.800721 1.378567 4.827595 4.485622 5.974917 2.567831 4.366257 7.315626 1.435033 4.958019 5.813201 7.657256 0.000000 4.565203 5.783675 4.947337 2.903391 2.755861 1.363563 3.706035 3.578447 3.392251 4.412392 2.584012 3.714756 5.615263 1.411200 4.001892 5.249030 5.644692 2.409212 0.000000 6.769020 7.460462 6.979983 5.057971 1.363949 1.378166 3.579009 5.842996 5.458450 6.738927 4.280337 5.306677 7.918269 2.761374 6.038895 6.767117 7.817430 2.349752 2.326869 0.000000 8.051883 8.594267 8.038017 6.517409 2.459286 2.462765 4.783594 7.252400 6.833361 8.074765 5.783912 6.586080 9.179112 4.265070 7.413824 7.973292 8.913095 3.719240 3.698644 1.503722 0.000000 4.378927 5.104320 6.345162 2.116083 4.105437 4.543406 2.791992 3.339811 2.706212 4.385430 1.107344 2.808533 5.829721 2.176163 3.886206 3.980747 6.683320 2.791423 3.383080 4.769675 6.242209 0.000000 4.654113 6.208807 5.294900 2.096507 4.273437 4.449684 3.151839 2.600539 3.343099 3.943465 1.104297 4.071598 5.173017 2.185470 2.471953 5.348118 5.913242 2.993245 3.233048 4.813857 6.294915 1.772797 0.000000 3.790264 3.425940 6.890009 2.708938 4.640949 4.656634 4.022630 4.114378 2.150679 4.638543 2.637339 1.105030 6.129184 3.052795 5.194568 2.177779 6.911081 3.701892 3.695579 5.004601 6.322254 2.087325 3.656558 0.000000 3.289522 2.762400 6.397605 3.103134 4.860701 4.086490 5.059534 4.289731 2.134408 4.464410 3.506740 1.109215 5.840456 3.436308 5.545255 2.182043 6.310770 4.287401 3.359524 4.736363 5.878576 3.458023 4.594716 1.770320 0.000000 3.745822 6.498775 2.632118 4.163107 8.546214 7.244137 8.191492 2.819275 4.637467 2.143285 5.335145 6.125234 1.104471 6.225141 2.979609 6.745163 2.163932 7.582317 6.092990 8.362941 9.660419 6.039949 5.148820 6.659662 6.606722 0.000000 2.917341 5.436745 3.368363 4.440268 9.041364 7.549326 8.821238 3.437942 4.372964 2.155448 5.861066 5.721403 1.105265 6.706420 4.232050 6.023330 2.165731 8.127109 6.438827 8.753903 10.011583 6.428542 5.986299 6.486870 6.146949 1.774326 0.000000 4.705583 6.990098 4.151961 2.964373 6.330867 5.939870 5.420767 2.175031 4.208965 3.256899 3.127753 5.452378 3.897092 4.178940 1.106067 6.496511 4.744958 5.184716 4.708165 6.609339 8.025527 3.818168 2.340706 5.393519 6.058785 3.432121 4.767869 0.000000 4.714929 7.023238 3.384299 2.824987 5.172703 4.443849 4.897132 2.165376 4.099828 3.342180 2.836562 5.273399 4.066957 3.228079 1.104863 6.586645 4.373324 4.281013 3.375805 5.201311 6.523547 3.865751 2.298038 5.268638 5.561576 3.914516 5.111663 1.798189 0.000000 4.465148 7.136740 2.457997 3.439437 6.853082 5.832111 6.513749 2.131932 4.494311 2.705450 4.049192 5.913779 2.812555 4.736453 1.099118 6.975696 3.230481 5.930584 4.730368 6.774287 8.068653 4.963390 3.564862 6.140508 6.310367 2.349906 3.856638 1.795378 1.761129 0.000000 3.426150 2.055701 7.542444 3.859571 7.178876 6.877628 6.389686 4.845861 2.814519 4.764409 4.495061 2.198167 6.004814 5.353758 6.168644 1.102228 7.073713 6.190940 5.823318 7.440711 8.731011 3.946934 5.290330 2.549214 3.102881 6.582398 5.923097 6.263793 6.653950 6.917054 0.000000 4.305680 2.140480 8.304433 4.631553 6.738619 6.488028 6.333405 5.821726 3.484933 5.814103 5.022116 2.180218 7.122219 5.409797 7.156154 1.105933 7.930409 6.024750 5.720896 6.912220 8.010524 4.463958 6.010035 2.472515 2.502221 7.834594 7.115676 7.396699 7.416071 7.953194 1.795781 0.000000 4.607767 7.246712 2.138175 5.632022 9.403309 7.566704 9.619778 4.413905 5.842631 3.479443 6.869144 7.224428 2.169284 7.335737 4.671242 7.847804 1.108280 8.724972 6.724596 8.864243 9.921766 7.710736 6.875522 7.966969 7.371408 2.477091 2.454425 5.465190 5.230584 3.876959 7.962636 8.890187 0.000000 3.424702 5.877082 2.134828 4.697257 8.235814 6.251807 8.672489 3.808997 4.647737 2.807885 5.985624 5.876654 2.195054 6.258645 4.504790 6.534075 1.109735 7.658485 5.484441 7.597132 8.612625 6.799526 6.259546 6.711391 5.850653 3.092526 2.533606 5.457111 4.910460 4.065227 6.845989 7.506408 1.804760 0.000000 3.771123 5.340023 4.002712 2.570535 3.852423 2.082510 4.641714 2.955158 2.961399 3.554311 2.834088 3.606972 4.663496 2.187082 3.561614 5.054962 4.601556 3.425322 1.097730 3.304104 4.544151 3.730824 3.453487 3.884465 3.281696 5.232824 5.473316 4.435352 3.115940 4.131682 5.624827 5.682931 5.685865 4.391937 0.000000 3.475526 0.989624 7.492259 4.959532 7.682428 6.674072 7.748846 5.766324 3.601824 5.268358 5.860708 2.920952 6.276268 6.154617 7.248818 2.041038 6.839216 7.094485 5.973560 7.461769 8.464904 5.699255 6.840031 3.855378 2.832686 7.198476 6.076197 7.740920 7.594645 7.788894 2.858975 2.303078 7.690420 6.187284 5.555600 0.000000 7.804116 8.215314 8.760767 5.440183 2.451332 4.682873 1.020625 6.461044 6.084537 7.687457 3.991787 5.754786 9.046794 3.369381 6.426244 6.988984 9.533148 2.051364 4.460047 3.812130 4.765636 3.765137 4.134764 4.826374 5.821215 9.190213 9.834022 6.355303 5.789423 7.448415 7.206670 7.004963 10.579372 9.612996 5.467740 8.515942 0.000000 6.641109 7.293677 7.774025 4.177401 3.276016 4.850359 1.016167 5.148654 4.959122 6.405057 2.704938 4.872087 7.753935 2.761051 5.113281 6.064184 8.439609 2.118914 4.135587 4.446982 5.730349 2.355112 2.676942 3.946943 5.235448 7.807931 8.500522 4.879154 4.685746 6.184697 6.080542 6.280624 9.453445 8.632662 4.924145 7.770406 1.753002 0.000000 5.135840 7.767451 0.989194 5.230570 7.846885 5.934004 8.415796 4.127786 5.756603 3.848821 6.098124 7.060043 3.291349 6.146850 3.988366 8.088152 2.036349 7.391801 5.339493 7.184575 8.097069 7.126444 6.049767 7.629184 7.002845 3.517783 4.147129 4.989276 4.025869 3.265648 8.381225 9.027485 2.401244 2.459402 4.414946 8.109218 9.278706 8.424890 0.000000 8.814515 9.165200 9.007129 7.148174 2.547074 3.376991 4.723480 7.987245 7.467196 8.883973 6.251816 7.078383 10.056664 4.765696 8.121589 8.417410 9.883986 3.913727 4.473364 2.152606 1.099424 6.563576 6.738875 6.672166 6.416064 10.505146 10.883785 8.629013 7.226421 8.849223 9.144190 8.343986 10.909573 9.609689 5.417164 9.034312 4.476351 5.725486 9.109218 0.000000 7.998021 8.349628 8.176693 6.787920 3.261644 2.683265 5.551584 7.539156 6.907255 8.201859 6.247729 6.570439 9.278548 4.758927 7.870668 7.862429 8.933337 4.416561 3.985879 2.152711 1.102963 6.691484 6.885194 6.444631 5.722703 9.868355 10.039679 8.567814 7.054398 8.480851 8.719140 7.849310 9.933208 8.501553 4.673226 8.101244 5.597533 6.479147 8.192214 1.807453 0.000000 8.519345 9.340062 7.925450 6.961556 3.113311 2.837136 5.365600 7.511089 7.407724 8.344277 6.259866 7.346217 9.325391 4.760554 7.497332 8.785863 8.926014 4.301209 4.090864 2.149276 1.105861 6.849987 6.630967 7.129266 6.670070 9.747603 10.219099 8.144779 6.528833 8.045607 9.516961 8.913735 9.876680 8.680414 4.836951 9.241064 5.352918 6.269648 7.874107 1.792991 1.771952 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3476822 0.1841086 0.1500715</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= 250 250 250 250 250 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="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= 14878 NPrTT= 74423 LenC2= 13026 LenP2D= 40410.</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= 260 RedAO= T EigKep= 1.36D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 253 254 254 254 254 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">-1311.67206300245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.26107430132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.410988701132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.75174264143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490668340110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.04132381263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289581171200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.02525376942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016070043212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.05503194647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029778177057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06087598538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005844038903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06105371578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177730405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06112671161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072995826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06113757206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010860455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06114122335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003651289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06148805625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346832895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149137647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003320220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06148998937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001387100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149176494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001775572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149177437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149177592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149177613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149177612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.06149177619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-1312.06149178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.307585244424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.874086191773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.345280977400e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.67385436e+00 -1.44958676e+00 -1.01194536e+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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038401861 0.021995236 0.004083549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009408815 -0.033267219 0.047496311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008964412 0.021012088 -0.014101330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011014067 0.006487629 -0.002944047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251835 -0.003309016 -0.001198637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011172539 0.006753881 0.012328232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105329 0.007472284 -0.001669811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012146879 0.001854797 -0.005831468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009710481 -0.006002470 -0.004012114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005066100 0.014911090 -0.018719615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003607835 -0.002231985 -0.018667762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025765007 -0.005242131 -0.004500526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019694053 -0.001293205 -0.003187460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007699287 0.003515125 0.003334847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006053427 0.024088734 -0.008543785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782115 -0.020817202 -0.006834231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703858 0.000814433 0.011911623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006887825 -0.007622681 0.007988568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201346 -0.004676405 -0.004581861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015189756 -0.001882008 -0.011850905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012503599 0.001296897 0.013031510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156700 0.005086505 0.005495540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575981 -0.011801153 0.009201220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003636909 0.003485950 0.004681935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005247529 -0.001187619 -0.001966418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001661009 0.001447225 0.005894596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001765 -0.000853175 0.000418653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001211006 -0.002389956 -0.003495651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001653648 -0.000020888 0.000066374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003536920 -0.009411267 -0.000831438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007557100 0.001932704 0.001236394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776296 -0.000746913 -0.003814895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001341869 -0.003093312 0.003158836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005860057 -0.005652221 0.002253987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798353 -0.001090980 0.000356147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790043 -0.003904068 -0.003761415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379171 0.001401714 0.006233408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006468290 -0.002082218 -0.008147011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004650721 0.003382141 -0.003239503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944516 -0.000123819 -0.003675450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153692 0.000955438 -0.002367921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279081 0.000808041 -0.001228478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047496311</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009975469</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11225039174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11232739354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077001801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11232815830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000764761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11263742229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309263994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11263729203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000130261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11263779637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000504334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11263996123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002164862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11264001886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11264001980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11264002001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11264002004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11264002005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1312.11264002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306756585989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.801910257755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309763083351e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-88.283121 -18.891593 -18.873201 -14.241742 -14.132018 -14.098683 -14.092872 -10.143237 -10.105356 -10.103775 -10.102595 -10.087818 -10.083797 -10.070119 -10.066282 -10.065915 -10.054375 -10.044005 -10.041442 -10.027290 -9.967803 -7.883907 -5.905523 -5.900511 -5.896156 -1.089036 -1.059728 -1.039946 -1.016153 -0.961108 -0.930084 -0.896552 -0.894106 -0.856442 -0.836384 -0.819955 -0.795386 -0.760591 -0.743099 -0.726860 -0.703103 -0.700574 -0.679924 -0.662151 -0.642495 -0.620296 -0.606741 -0.597199 -0.585331 -0.575927 -0.568921 -0.562288 -0.553014 -0.546717 -0.535788 -0.525114 -0.520119 -0.517743 -0.505255 -0.496232 -0.493253 -0.488782 -0.485811 -0.479306 -0.476571 -0.468087 -0.465373 -0.447971 -0.447462 -0.444293 -0.421433 -0.410911 -0.407259 -0.403556 -0.396407 -0.364500 -0.355137 -0.352197 -0.341631 -0.333327 -0.313643 -0.293868 -0.228560 -0.166363 -0.159489 -0.153050 -0.149999 -0.103908 -0.084195 -0.074783 -0.069353 -0.057709 -0.044279 -0.032518 -0.027737 -0.024464 -0.020224 -0.015180 -0.006901 -0.001256 0.003799 0.009740 0.013448 0.018460 0.023458 0.032756 0.035904 0.038854 0.043307 0.046627 0.053046 0.061059 0.064511 0.072489 0.076965 0.079164 0.079856 0.088063 0.093394 0.098388 0.107690 0.110754 0.115077 0.123043 0.125735 0.135714 0.144798 0.155148 0.158607 0.166542 0.174043 0.179129 0.187453 0.188898 0.194732 0.199387 0.200374 0.205853 0.210666 0.213979 0.215488 0.227134 0.228619 0.242843 0.244720 0.259741 0.264898 0.267385 0.270271 0.275835 0.289187 0.292079 0.296055 0.302699 0.305957 0.307346 0.313272 0.330819 0.345809 0.349032 0.353714 0.375880 0.377372 0.396041 0.404011 0.409199 0.410572 0.414826 0.440957 0.449232 0.462684 0.469299 0.475363 0.496019 0.521195 0.540718 0.560849 0.568308 0.578972 0.588979 0.597397 0.614621 0.617469 0.632524 0.652875 0.671280 0.672604 0.686310 0.711598 0.732389 0.737071 0.749973 0.754126 0.762475 0.774209 0.788943 0.793442 0.806064 0.820401 0.825122 0.832859 0.852613 0.859047 0.879283 0.889699 0.892893 0.905587 0.913960 0.919944 0.947846 0.964100 0.976336 0.991147 0.992028 0.998907 1.000666 1.008636 1.024788 1.036140 1.045244 1.051453 1.072995 1.098452 1.152846 1.183577 1.208404 1.222331 1.240398 1.259096 1.269505 1.355109 1.393386 1.408399 1.481290 1.537780 4.944299 4.980552 5.136040 7.344598 22.229077 22.252030 22.281471 22.358045 22.397906 22.405713 22.464972 22.472786 22.501325 22.508273 22.517500 22.556127 22.571030 22.582550 31.338508 31.357062 31.430570 31.456390 41.339226 41.361833 191.615142</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.306756585989D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19590.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T20:13:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.462201 -0.431390 -0.442416 -0.167259 -0.054478 0.008922 -0.628735 0.582233 -0.041349 -0.316479 -0.591823 -0.429129 -0.501518 0.344784 -0.844529 -0.350512 -0.334880 0.041082 -0.394792 0.019467 -0.742411 0.253543 0.265885 0.287859 0.275453 0.243714 0.235082 0.264069 0.231588 0.345570 0.262587 0.253415 0.234916 0.232669 0.254160 0.388555 0.346858 0.306937 0.365190 0.253623 0.252172 0.259168</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">0.74116 1.22715 0.98035 1.00436 1.11561 0.90574 1.79569 1.79615 1.80099 0.21028 0.21035 0.20944 0.67609 0.67985 0.74418 0.42203 0.45905 0.58615 1.13234 0.85953 0.94546 0.90747 1.13668 1.31185 0.99229 0.40743 0.52043 0.21781 1.13233 0.85955 0.94074 0.91675 1.12483 1.08252 1.23619 0.38743 0.30900 0.48592 1.15929 0.83087 0.83464 0.74153 1.00479 1.02210 1.02940 0.20216 0.17956 0.18617 1.15973 0.83033 0.88734 0.73236 1.11126 0.90995 0.91810 0.27210 0.19844 0.03835 1.15980 0.83024 0.89189 0.75773 0.92135 0.95838 1.03768 -0.10639 0.28981 0.27080 1.15907 0.83132 0.81978 0.74964 1.00486 1.12915 1.01767 0.24782 0.42943 0.25003 1.17443 0.81403 0.76801 0.23829 0.85040 0.81295 0.88666 -0.02595 -0.08379 -0.00967 1.17445 0.81406 0.76921 0.48362 0.85788 0.87107 0.80679 0.03777 0.07982 0.09230 1.17445 0.81389 0.74331 0.67289 0.91758 0.82649 0.81536 0.08523 0.11478 0.13327 1.17427 0.81410 0.72699 0.75478 0.76060 0.97164 0.92277 0.06346 0.20322 0.16933 1.17422 0.81416 0.72418 0.65956 0.90440 0.85842 0.93395 0.10228 0.06401 0.22381 1.17422 0.81418 0.72319 0.68456 0.88805 0.87066 0.93494 0.17790 0.06845 0.17743 1.17423 0.81414 0.74448 0.33822 0.86972 0.88069 0.88635 -0.12349 0.10733 0.01583 1.17413 0.81429 0.72204 0.74087 0.95418 0.91228 0.88922 0.24452 0.18328 0.15997 1.17441 0.81426 0.74156 0.63869 0.81847 0.88722 0.87547 0.10336 0.09927 0.17831 1.17444 0.81429 0.74637 0.61387 0.80241 0.85627 0.91376 0.08678 0.11507 0.15923 1.17441 0.81402 0.77429 0.29782 0.91679 0.79826 0.83152 0.14704 0.12277 0.02836 1.17441 0.81402 0.76392 0.53279 0.93917 0.80111 0.84686 0.14899 0.19531 0.17861 1.17454 0.81412 0.78889 0.34950 0.89952 0.77122 0.83436 0.05756 0.18195 0.12458 1.17417 0.81431 0.72764 0.71264 0.89893 0.93343 0.91361 0.16916 0.20573 0.18113 0.50972 0.24502 0.50963 0.20390 0.50675 0.24908 0.50090 0.21628 0.50570 0.23731 0.50693 0.24666 0.50502 0.24463 0.50428 0.23084 0.50044 0.19482 0.51234 0.24344 0.51171 0.24814 0.51320 0.25415 0.51338 0.27729 0.51675 0.22528 0.48137 0.14694 0.48073 0.15963 0.49508 0.17081 0.48202 0.14212 0.50644 0.24214 0.50394 0.24969 0.50216 0.24700</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.435374 -0.431309 -0.475268 -0.190505 -0.057960 -0.011285 -0.638763 0.574643 0.013029 -0.297253 -0.561154 -0.458995 -0.513590 0.292501 -0.794788 -0.331028 -0.282498 0.094719 -0.395189 0.003751 -0.730739 0.245258 0.286476 0.244168 0.282812 0.256993 0.246408 0.250344 0.264878 0.304740 0.244223 0.240150 0.232653 0.209328 0.257972 0.371686 0.359633 0.334107 0.375858 0.251414 0.246368 0.250840</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.79245539e+00 -1.05237964e+00 -1.04482469e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5560 -2.6749 -2.6557</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9131</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.6495 -95.8912 -105.7657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.9276 8.2659 -1.8146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4527 3.2109 -6.6636 18.9276 8.2659 -1.8146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.4463 26.1453 -8.7846 20.1489 80.2976 -8.2266 -35.3653 -33.6703 32.5186 -19.3906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5347.4172 -2013.5902 -1087.1000 236.4656 53.9350 118.2733 141.7703 176.7380 81.9511 -1266.3196 -1060.0026 -519.5032 197.8305 109.0029 -2.0182</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1312.11264</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.497E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.14E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5669615,2.3872349,-4.9541965,14.0722337,6.1455153,-1.349133</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3799394 -0.949701 -1.059334</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.87005852"
                        y3="-0.79045561"
                        z3="0.67766938">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007399 0.000000600 0.000009508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014799 -0.000011935 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002401 0.000007049 0.000007324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005107 -0.000027879 0.000033829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001489 -0.000001887 -0.000017849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007290 -0.000001548 -0.000001696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005015 -0.000004993 0.000000117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025666 0.000030884 -0.000006509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002245 0.000016382 -0.000020236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012349 -0.000006846 -0.000010276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004704 0.000004292 -0.000007191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000068 -0.000008109 0.000001087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013311 0.000000758 0.000003238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005600 0.000007256 -0.000004007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006644 -0.000008421 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026717 0.000001780 -0.000007042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001393 -0.000005560 0.000005328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009938 0.000000386 0.000006651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004757 -0.000011414 -0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012694 0.000006035 0.000007715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007163 -0.000004995 0.000003372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001835 0.000003563 -0.000000628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001096 0.000000952 0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000864 -0.000003863 -0.000005671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002263 -0.000002893 -0.000004111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003143 0.000005392 0.000005388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001648 -0.000003560 -0.000000168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002198 0.000002619 0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001558 0.000004044 0.000003400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004592 0.000003855 0.000005415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004019 0.000003508 -0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002646 -0.000004962 -0.000004067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001402 0.000000306 0.000007738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000435 -0.000000085 0.000003952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000064 0.000002690 -0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007001 0.000001503 0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000362 0.000003843 -0.000004245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003175 0.000006212 -0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002107 -0.000001944 0.000002354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000695 -0.000001616 -0.000002923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000339 0.000000228 -0.000001735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001856 -0.000001631 -0.000003533</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51117567"
                        y3="-3.26433565"
                        z3="1.99753763"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.59286005"
                        y3="3.45637025"
                        z3="-0.17247078"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.80788082"
                        y3="-0.50770457"
                        z3="-0.8640388"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.03952871"
                        y3="-0.06336138"
                        z3="-0.03646138"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.44000379"
                        y3="1.13865028"
                        z3="1.33921416"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.42365125"
                        y3="-1.27083026"
                        z3="-1.92732111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66241738"
                        y3="0.57298723"
                        z3="-1.24590028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26610867"
                        y3="-1.3129053"
                        z3="0.13357403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83887735"
                        y3="0.57419843"
                        z3="-0.52159585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.54473874"
                        y3="-0.68307577"
                        z3="-1.47542186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.51975762"
                        y3="-2.45684411"
                        z3="0.75256556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.99251935"
                        y3="1.53771536"
                        z3="-0.58204922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66185145"
                        y3="-0.15341278"
                        z3="-0.59208046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.24860214"
                        y3="1.55236973"
                        z3="-2.3065232"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4294605"
                        y3="-3.66700979"
                        z3="1.09519985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.79371057"
                        y3="2.77384818"
                        z3="0.32292774"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.03038882"
                        y3="-0.49204089"
                        z3="-0.85995163"/>
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                        id="a19"
                        x3="-1.44694042"
                        y3="0.68611803"
                        z3="0.52169094"/>
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                        id="a20"
                        x3="-3.71762113"
                        y3="0.72582073"
                        z3="1.02839717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.83271051"
                        y3="1.19914296"
                        z3="1.91930771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68554292"
                        y3="-1.7608895"
                        z3="-1.68685167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51704724"
                        y3="-0.17140372"
                        z3="-2.45363283"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.29038419"
                        y3="-2.79617718"
                        z3="0.08203302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.02505577"
                        y3="-2.10275394"
                        z3="1.68006119"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12920493"
                        y3="1.88532843"
                        z3="-1.62144268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.93140439"
                        y3="1.03479876"
                        z3="-0.28678671"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.24968211"
                        y3="1.09930086"
                        z3="-3.31553842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.24530677"
                        y3="1.96796184"
                        z3="-2.10304459"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.93978605"
                        y3="2.40690831"
                        z3="-2.2970588"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92773099"
                        y3="-4.047996"
                        z3="0.18884291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.80905879"
                        y3="-4.47407351"
                        z3="1.52744687"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.69048385"
                        y3="3.41980895"
                        z3="0.24036202"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.66946473"
                        y3="2.46443532"
                        z3="1.38138802"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.43564983"
                        y3="1.02112962"
                        z3="0.78639955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.23356803"
                        y3="-3.34759039"
                        z3="2.9437718"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.42353441"
                        y3="-1.45433562"
                        z3="-2.01806601"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.80581821"
                        y3="-1.53985558"
                        z3="-2.68791473"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46330193"
                        y3="4.31535229"
                        z3="0.30067727"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.76463381"
                        y3="0.66224997"
                        z3="1.69127859"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.5619627"
                        y3="1.0625825"
                        z3="2.97976707"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.00026985"
                        y3="2.28217455"
                        z3="1.77133952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2403999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189131</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21N4O2S)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.87006"
                        y3="-0.79046"
                        z3="0.67767"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51118"
                        y3="-3.26434"
                        z3="1.99754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.59286"
                        y3="3.45637"
                        z3="-0.17247"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.80788"
                        y3="-0.50771"
                        z3="-0.86404"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.03953"
                        y3="-0.06336"
                        z3="-0.03646"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.4400"
                        y3="1.13865"
                        z3="1.33921"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.42365"
                        y3="-1.27083"
                        z3="-1.92732"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66242"
                        y3="0.57299"
                        z3="-1.2459"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26611"
                        y3="-1.31291"
                        z3="0.13357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83888"
                        y3="0.5742"
                        z3="-0.5216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.54474"
                        y3="-0.68308"
                        z3="-1.47542"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.51976"
                        y3="-2.45684"
                        z3="0.75257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.99252"
                        y3="1.53772"
                        z3="-0.58205"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66185"
                        y3="-0.15341"
                        z3="-0.59208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2486"
                        y3="1.55237"
                        z3="-2.30652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.42946"
                        y3="-3.66701"
                        z3="1.0952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.79371"
                        y3="2.77385"
                        z3="0.32293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.03039"
                        y3="-0.49204"
                        z3="-0.85995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.44694"
                        y3="0.68612"
                        z3="0.52169"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.71762"
                        y3="0.72582"
                        z3="1.0284"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.83271"
                        y3="1.19914"
                        z3="1.91931"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68554"
                        y3="-1.76089"
                        z3="-1.68685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51705"
                        y3="-0.1714"
                        z3="-2.45363"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.29038"
                        y3="-2.79618"
                        z3="0.08203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.02506"
                        y3="-2.10275"
                        z3="1.68006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.1292"
                        y3="1.88533"
                        z3="-1.62144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9314"
                        y3="1.0348"
                        z3="-0.28679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.24968"
                        y3="1.0993"
                        z3="-3.31554"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.24531"
                        y3="1.96796"
                        z3="-2.10304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.93979"
                        y3="2.40691"
                        z3="-2.29706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92773"
                        y3="-4.0480"
                        z3="0.18884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.80906"
                        y3="-4.47407"
                        z3="1.52745"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.69048"
                        y3="3.41981"
                        z3="0.24036"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.66947"
                        y3="2.46443"
                        z3="1.38139"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.43565"
                        y3="1.02113"
                        z3="0.7864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.23357"
                        y3="-3.34759"
                        z3="2.94377"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.42353"
                        y3="-1.45434"
                        z3="-2.01807"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.80582"
                        y3="-1.53986"
                        z3="-2.68792"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4633"
                        y3="4.31535"
                        z3="0.30068"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.76463"
                        y3="0.66225"
                        z3="1.69128"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.56196"
                        y3="1.06258"
                        z3="2.97977"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.00027"
                        y3="2.28218"
                        z3="1.77134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2403999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/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-23838.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=000189131-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189131</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000138 0.000047 0.090438 0.026728</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.608257e-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">1873.2779251543</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.870059"
                                 y3="-0.790456"
                                 z3="0.677669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.511176"
                                 y3="-3.264336"
                                 z3="1.997538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.59286"
                                 y3="3.45637"
                                 z3="-0.172471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.807881"
                                 y3="-0.507705"
                                 z3="-0.864039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.039529"
                                 y3="-0.063361"
                                 z3="-0.036461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.440004"
                                 y3="1.13865"
                                 z3="1.339214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.423651"
                                 y3="-1.27083"
                                 z3="-1.927321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.662417"
                                 y3="0.572987"
                                 z3="-1.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.266109"
                                 y3="-1.312905"
                                 z3="0.133574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.838877"
                                 y3="0.574198"
                                 z3="-0.521596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.544739"
                                 y3="-0.683076"
                                 z3="-1.475422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.519758"
                                 y3="-2.456844"
                                 z3="0.752566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.992519"
                                 y3="1.537715"
                                 z3="-0.582049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.661851"
                                 y3="-0.153413"
                                 z3="-0.59208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.248602"
                                 y3="1.55237"
                                 z3="-2.306523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.429461"
                                 y3="-3.66701"
                                 z3="1.0952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.793711"
                                 y3="2.773848"
                                 z3="0.322928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.030389"
                                 y3="-0.492041"
                                 z3="-0.859952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.44694"
                                 y3="0.686118"
                                 z3="0.521691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.717621"
                                 y3="0.725821"
                                 z3="1.028397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.832711"
                                 y3="1.199143"
                                 z3="1.919308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.685543"
                                 y3="-1.76089"
                                 z3="-1.686852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.517047"
                                 y3="-0.171404"
                                 z3="-2.453633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.290384"
                                 y3="-2.796177"
                                 z3="0.082033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.025056"
                                 y3="-2.102754"
                                 z3="1.680061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.129205"
                                 y3="1.885328"
                                 z3="-1.621443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.931404"
                                 y3="1.034799"
                                 z3="-0.286787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.249682"
                                 y3="1.099301"
                                 z3="-3.315538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.245307"
                                 y3="1.967962"
                                 z3="-2.103045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.939786"
                                 y3="2.406908"
                                 z3="-2.297059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.927731"
                                 y3="-4.047996"
                                 z3="0.188843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.809059"
                                 y3="-4.474074"
                                 z3="1.527447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.690484"
                                 y3="3.419809"
                                 z3="0.240362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.669465"
                                 y3="2.464435"
                                 z3="1.381388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.43565"
                                 y3="1.02113"
                                 z3="0.7864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.233568"
                                 y3="-3.34759"
                                 z3="2.943772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.423534"
                                 y3="-1.454336"
                                 z3="-2.018066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.805818"
                                 y3="-1.539856"
                                 z3="-2.687915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.463302"
                                 y3="4.315352"
                                 z3="0.300677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.764634"
                                 y3="0.66225"
                                 z3="1.691279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.561963"
                                 y3="1.062582"
                                 z3="2.979767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.00027"
                                 y3="2.282175"
                                 z3="1.77134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2403999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.826824 0.000000 4.339943 7.062825 0.000000 2.590249 4.323060 4.402080 0.000000 6.984344 7.569355 7.509700 4.937581 0.000000 5.688221 6.658368 5.743408 4.256003 2.428125 0.000000 6.828434 7.389232 7.850116 4.429310 2.326508 4.176530 0.000000 2.649055 5.095619 3.214323 1.429666 5.863435 4.881869 5.452713 0.000000 1.772469 2.971975 4.959830 1.361452 5.453445 4.604233 5.122783 2.369936 0.000000 1.817000 4.603017 2.913645 2.326527 6.924905 5.625638 6.678282 1.381548 2.542441 0.000000 4.038338 5.297449 5.355112 1.494699 3.829910 3.851349 2.972844 2.549885 2.502943 3.733548 0.000000 2.882078 2.483494 6.333999 2.548641 5.209455 4.693818 4.913135 3.805182 1.499596 4.023558 3.040286 0.000000 2.875271 5.648747 2.409987 3.795416 8.208222 6.725166 8.043461 2.607829 4.008923 1.504297 5.129984 5.458733 0.000000 4.749347 5.813615 5.595460 2.509793 2.443394 2.450479 2.476980 3.464952 3.231709 4.559708 1.519465 3.445763 5.901857 0.000000 4.125937 6.581770 3.160130 2.553214 5.977299 5.202728 5.472129 1.501784 3.763533 2.582975 2.983960 5.095394 3.240850 3.784144 0.000000 3.244105 1.465083 7.328235 3.769110 6.646563 6.174680 6.199194 4.848978 2.548180 4.752718 4.405613 1.552243 6.039172 4.974785 6.232685 0.000000 3.699086 6.396005 1.467413 4.592675 8.338979 6.524256 8.573993 3.442009 4.808968 2.542320 5.831512 6.185749 1.544841 6.258534 3.857927 6.904400 0.000000 6.104803 6.823475 6.905325 3.838304 1.371228 2.800721 1.378566 4.827594 4.485622 5.974917 2.567831 4.366258 7.315625 1.435033 4.958019 5.813201 7.657256 0.000000 4.565203 5.783675 4.947337 2.903391 2.755861 1.363563 3.706034 3.578446 3.392250 4.412392 2.584012 3.714756 5.615263 1.411200 4.001891 5.249030 5.644692 2.409213 0.000000 6.769020 7.460462 6.979982 5.057971 1.363949 1.378166 3.579009 5.842995 5.458450 6.738927 4.280336 5.306677 7.918268 2.761374 6.038894 6.767118 7.817430 2.349753 2.326869 0.000000 8.051884 8.594268 8.038017 6.517410 2.459286 2.462766 4.783594 7.252400 6.833362 8.074765 5.783913 6.586080 9.179112 4.265071 7.413824 7.973293 8.913096 3.719241 3.698645 1.503723 0.000000 4.378928 5.104321 6.345162 2.116083 4.105438 4.543406 2.791992 3.339811 2.706213 4.385430 1.107344 2.808534 5.829721 2.176163 3.886206 3.980747 6.683321 2.791423 3.383081 4.769676 6.242210 0.000000 4.654113 6.208807 5.294900 2.096507 4.273438 4.449685 3.151839 2.600538 3.343099 3.943465 1.104297 4.071598 5.173017 2.185470 2.471954 5.348118 5.913242 2.993245 3.233048 4.813857 6.294916 1.772797 0.000000 3.790264 3.425941 6.890008 2.708937 4.640950 4.656633 4.022630 4.114378 2.150680 4.638542 2.637339 1.105030 6.129183 3.052794 5.194568 2.177780 6.911081 3.701892 3.695578 5.004601 6.322254 2.087325 3.656557 0.000000 3.289522 2.762401 6.397605 3.103134 4.860702 4.086490 5.059534 4.289731 2.134408 4.464410 3.506740 1.109214 5.840455 3.436308 5.545255 2.182043 6.310770 4.287401 3.359524 4.736363 5.878577 3.458023 4.594716 1.770320 0.000000 3.745822 6.498775 2.632119 4.163107 8.546214 7.244137 8.191491 2.819276 4.637467 2.143285 5.335145 6.125233 1.104472 6.225141 2.979609 6.745163 2.163932 7.582317 6.092989 8.362941 9.660420 6.039949 5.148820 6.659661 6.606721 0.000000 2.917340 5.436746 3.368362 4.440268 9.041364 7.549326 8.821237 3.437942 4.372963 2.155448 5.861066 5.721402 1.105264 6.706420 4.232050 6.023330 2.165731 8.127109 6.438827 8.753903 10.011584 6.428542 5.986298 6.486869 6.146949 1.774325 0.000000 4.705582 6.990098 4.151960 2.964372 6.330867 5.939869 5.420766 2.175031 4.208964 3.256898 3.127753 5.452378 3.897092 4.178940 1.106067 6.496511 4.744958 5.184716 4.708165 6.609339 8.025527 3.818168 2.340706 5.393518 6.058785 3.432120 4.767868 0.000000 4.714930 7.023239 3.384299 2.824987 5.172704 4.443850 4.897132 2.165376 4.099828 3.342180 2.836562 5.273400 4.066957 3.228080 1.104862 6.586646 4.373325 4.281014 3.375806 5.201312 6.523548 3.865752 2.298039 5.268638 5.561576 3.914516 5.111662 1.798188 0.000000 4.465148 7.136740 2.457997 3.439437 6.853083 5.832111 6.513748 2.131932 4.494310 2.705450 4.049192 5.913778 2.812556 4.736453 1.099118 6.975696 3.230482 5.930584 4.730368 6.774287 8.068653 4.963390 3.564861 6.140507 6.310367 2.349906 3.856638 1.795377 1.761129 0.000000 3.426149 2.055702 7.542443 3.859571 7.178877 6.877627 6.389686 4.845860 2.814520 4.764408 4.495061 2.198167 6.004814 5.353757 6.168644 1.102228 7.073713 6.190940 5.823318 7.440711 8.731011 3.946934 5.290329 2.549214 3.102881 6.582398 5.923097 6.263793 6.653950 6.917054 0.000000 4.305681 2.140480 8.304433 4.631554 6.738620 6.488028 6.333406 5.821726 3.484934 5.814103 5.022117 2.180218 7.122219 5.409797 7.156155 1.105933 7.930409 6.024751 5.720897 6.912220 8.010525 4.463958 6.010035 2.472516 2.502221 7.834595 7.115677 7.396699 7.416071 7.953195 1.795781 0.000000 4.607767 7.246713 2.138175 5.632022 9.403310 7.566705 9.619778 4.413905 5.842630 3.479444 6.869144 7.224428 2.169284 7.335737 4.671242 7.847804 1.108280 8.724972 6.724596 8.864243 9.921767 7.710737 6.875522 7.966969 7.371408 2.477092 2.454425 5.465190 5.230585 3.876959 7.962636 8.890188 0.000000 3.424702 5.877082 2.134828 4.697257 8.235814 6.251807 8.672488 3.808997 4.647737 2.807885 5.985625 5.876654 2.195053 6.258645 4.504789 6.534075 1.109735 7.658485 5.484441 7.597132 8.612626 6.799527 6.259546 6.711391 5.850653 3.092526 2.533606 5.457110 4.910460 4.065227 6.845988 7.506408 1.804760 0.000000 3.771124 5.340024 4.002712 2.570536 3.852423 2.082510 4.641714 2.955158 2.961399 3.554311 2.834088 3.606973 4.663496 2.187082 3.561614 5.054963 4.601556 3.425322 1.097730 3.304104 4.544152 3.730825 3.453488 3.884465 3.281696 5.232824 5.473316 4.435352 3.115941 4.131682 5.624827 5.682932 5.685866 4.391937 0.000000 3.475526 0.989624 7.492258 4.959532 7.682428 6.674072 7.748845 5.766324 3.601824 5.268358 5.860708 2.920951 6.276267 6.154617 7.248818 2.041038 6.839216 7.094485 5.973560 7.461768 8.464904 5.699255 6.840031 3.855378 2.832686 7.198476 6.076196 7.740919 7.594645 7.788894 2.858975 2.303078 7.690419 6.187284 5.555600 0.000000 7.804116 8.215314 8.760767 5.440183 2.451332 4.682873 1.020625 6.461043 6.084537 7.687456 3.991786 5.754786 9.046793 3.369381 6.426244 6.988984 9.533148 2.051364 4.460047 3.812130 4.765636 3.765137 4.134764 4.826374 5.821215 9.190213 9.834022 6.355303 5.789423 7.448415 7.206670 7.004963 10.579372 9.612996 5.467740 8.515941 0.000000 6.641110 7.293677 7.774024 4.177401 3.276017 4.850359 1.016167 5.148654 4.959123 6.405056 2.704938 4.872087 7.753935 2.761052 5.113281 6.064184 8.439609 2.118914 4.135587 4.446982 5.730350 2.355111 2.676943 3.946943 5.235448 7.807931 8.500522 4.879154 4.685747 6.184697 6.080542 6.280625 9.453445 8.632663 4.924146 7.770406 1.753002 0.000000 5.135840 7.767451 0.989194 5.230570 7.846885 5.934004 8.415796 4.127785 5.756602 3.848821 6.098124 7.060043 3.291349 6.146850 3.988365 8.088152 2.036349 7.391801 5.339492 7.184575 8.097069 7.126445 6.049767 7.629183 7.002844 3.517783 4.147128 4.989275 4.025869 3.265648 8.381225 9.027485 2.401244 2.459402 4.414946 8.109218 9.278706 8.424890 0.000000 8.814515 9.165201 9.007129 7.148174 2.547074 3.376991 4.723480 7.987245 7.467197 8.883973 6.251816 7.078383 10.056664 4.765696 8.121589 8.417411 9.883987 3.913728 4.473364 2.152607 1.099423 6.563577 6.738876 6.672166 6.416064 10.505146 10.883785 8.629013 7.226422 8.849224 9.144190 8.343986 10.909573 9.609689 5.417165 9.034312 4.476352 5.725487 9.109218 0.000000 7.998022 8.349628 8.176694 6.787921 3.261643 2.683265 5.551583 7.539156 6.907255 8.201859 6.247729 6.570439 9.278548 4.758927 7.870668 7.862429 8.933337 4.416561 3.985879 2.152711 1.102963 6.691484 6.885194 6.444631 5.722703 9.868356 10.039679 8.567814 7.054398 8.480852 8.719139 7.849310 9.933209 8.501554 4.673225 8.101244 5.597533 6.479147 8.192215 1.807453 0.000000 8.519346 9.340063 7.925450 6.961557 3.113311 2.837137 5.365600 7.511089 7.407725 8.344277 6.259867 7.346217 9.325391 4.760555 7.497332 8.785864 8.926015 4.301209 4.090865 2.149277 1.105861 6.849988 6.630968 7.129267 6.670070 9.747604 10.219099 8.144779 6.528834 8.045608 9.516962 8.913736 9.876681 8.680414 4.836951 9.241064 5.352919 6.269649 7.874107 1.792992 1.771953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21N4O2S(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.581876"
                                 y3="1.058184"
                                 z3="-0.4866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.031994"
                                 y3="3.748634"
                                 z3="-1.157453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.601776"
                                 y3="-3.27639"
                                 z3="-0.701499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.578912"
                                 y3="0.266369"
                                 z3="0.952342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.247186"
                                 y3="-0.295227"
                                 z3="0.073082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.605179"
                                 y3="-1.012013"
                                 z3="-1.565766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.66747"
                                 y3="0.453637"
                                 z3="2.198117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.510685"
                                 y3="-0.813357"
                                 z3="1.052029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.960386"
                                 y3="1.320301"
                                 z3="0.179518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.667561"
                                 y3="-0.556726"
                                 z3="0.341779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.767674"
                                 y3="0.193637"
                                 z3="1.596966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.126905"
                                 y3="2.526536"
                                 z3="-0.135272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.882615"
                                 y3="-1.42406"
                                 z3="0.156617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.868148"
                                 y3="-0.180017"
                                 z3="0.618133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.18633"
                                 y3="-2.048099"
                                 z3="1.842953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.947623"
                                 y3="3.843409"
                                 z3="-0.176828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.743766"
                                 y3="-2.412574"
                                 z3="-1.022406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.249239"
                                 y3="-0.012079"
                                 z3="0.969852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.624962"
                                 y3="-0.705444"
                                 z3="-0.668829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.899402"
                                 y3="-0.776522"
                                 z3="-1.154825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.001705"
                                 y3="-1.093691"
                                 z3="-2.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.973439"
                                 y3="1.174909"
                                 z3="2.067048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.683965"
                                 y3="-0.538169"
                                 z3="2.419721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.687809"
                                 y3="2.635321"
                                 z3="0.603307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.365115"
                                 y3="2.376349"
                                 z3="-1.117981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.065792"
                                 y3="-2.0046"
                                 z3="1.07818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.779621"
                                 y3="-0.800868"
                                 z3="-0.012557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.181358"
                                 y3="-1.856057"
                                 z3="2.932209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.20778"
                                 y3="-2.469521"
                                 z3="1.550439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.931308"
                                 y3="-2.824795"
                                 z3="1.619769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.440958"
                                 y3="4.025017"
                                 z3="0.791957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.266077"
                                 y3="4.686873"
                                 z3="-0.393974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.682393"
                                 y3="-2.995819"
                                 z3="-1.106602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.575045"
                                 y3="-1.863475"
                                 z3="-1.971898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.600426"
                                 y3="-0.895256"
                                 z3="-1.01424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.727622"
                                 y3="4.041015"
                                 z3="-2.052565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.674803"
                                 y3="0.540144"
                                 z3="2.337664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.050955"
                                 y3="0.570758"
                                 z3="2.997359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.517484"
                                 y3="-4.000719"
                                 z3="-1.36989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.961069"
                                 y3="-0.69418"
                                 z3="-1.768391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.765164"
                                 y3="-0.684106"
                                 z3="-3.123601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.094866"
                                 y3="-2.188968"
                                 z3="-2.2481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2403999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21N4O2S/c1-9-12(3-5-19)21-13(4-6-20)18(9)8-11-7-16-10(2)17-14(11)15/h7,19-20H,3-6,8,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,21,13,12,17,16,19,11,8,20,14,10,9,18,7,6,5,4,3,2,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:42SOONN2N2NC3C3C3CCCC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s1s4;s1s8;s4;s9;s10;s11;s8;s2s12;s3s13;s5s7s14;s6s14;s5s6;s20;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s19;s2;s7;s7;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3476822 0.1841086 0.1500715</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= 14878 NPrTT= 74423 LenC2= 13026 LenP2D= 40410.</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= 260 RedAO= T EigKep= 1.36D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 254 254 254 254 254 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">-1311.71574455174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.65551715158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.060227400163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.63947852372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.983961372147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.49909574640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.140382777323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.09667874625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.597582999851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.10746842524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010789678988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11138652169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003918096452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11207521694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000688695252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11246727442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392057482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11249357625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026301823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11249903045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005454201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11250190132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002870874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258617389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084272564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258654163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258725004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000708410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258866952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001419478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258893352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258893943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258893959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258893972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.11258893974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1312.11258894</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">1.306756808377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.801910579101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309763256629e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   402653184 MDV=   402512699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512699 LenY=   402444658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652500 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.05D+02 7.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.48D-01 6.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.20D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.01D-08 1.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.13D-12 1.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 5.99D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 598 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 204.97 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">242.519 -9.624 189.817 -5.605 3.523 182.590</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.029 -26.556 325.247 -39.901 10.237 373.256</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">PT6281.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T20:40:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.28312 -18.89160 -18.87320 -14.24173 -14.13202 -14.09867 -14.09287 -10.14323 -10.10536 -10.10377 -10.10258 -10.08783 -10.08380 -10.07012 -10.06629 -10.06591 -10.05437 -10.04399 -10.04144 -10.02729 -9.96780 -7.88391 -5.90552 -5.90051 -5.89615 -1.08903 -1.05973 -1.03995 -1.01615 -0.96111 -0.93008 -0.89655 -0.89411 -0.85644 -0.83638 -0.81996 -0.79538 -0.76059 -0.74310 -0.72686 -0.70310 -0.70058 -0.67992 -0.66215 -0.64249 -0.62029 -0.60674 -0.59720 -0.58533 -0.57593 -0.56892 -0.56229 -0.55301 -0.54671 -0.53579 -0.52511 -0.52012 -0.51774 -0.50526 -0.49623 -0.49325 -0.48878 -0.48581 -0.47931 -0.47657 -0.46809 -0.46537 -0.44797 -0.44747 -0.44429 -0.42143 -0.41091 -0.40726 -0.40356 -0.39641 -0.36450 -0.35513 -0.35220 -0.34163 -0.33333 -0.31364 -0.29386</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.22857 -0.16636 -0.15949 -0.15305 -0.15000 -0.10390 -0.08420 -0.07478 -0.06936 -0.05771 -0.04427 -0.03252 -0.02773 -0.02445 -0.02021 -0.01518 -0.00690 -0.00125 0.00380 0.00974 0.01345 0.01847 0.02345 0.03276 0.03591 0.03885 0.04331 0.04661 0.05306 0.06107 0.06453 0.07245 0.07697 0.07916 0.07985 0.08807 0.09339 0.09838 0.10770 0.11076 0.11509 0.12304 0.12574 0.13576 0.14481 0.15512 0.15861 0.16652 0.17402 0.17914 0.18748 0.18890 0.19472 0.19939 0.20036 0.20587 0.21069 0.21399 0.21549 0.22713 0.22862 0.24286 0.24471 0.25978 0.26490 0.26739 0.27029 0.27584 0.28920 0.29210 0.29608 0.30270 0.30595 0.30735 0.31329 0.33084 0.34582 0.34901 0.35371 0.37584 0.37737 0.39606 0.40401 0.40923 0.41059 0.41484 0.44095 0.44926 0.46269 0.46929 0.47539 0.49601 0.52120 0.54073 0.56087 0.56832 0.57897 0.58899 0.59740 0.61463 0.61747 0.63251 0.65288 0.67127 0.67261 0.68631 0.71159 0.73238 0.73707 0.74997 0.75411 0.76247 0.77420 0.78896 0.79344 0.80608 0.82040 0.82512 0.83289 0.85261 0.85905 0.87928 0.88970 0.89290 0.90559 0.91396 0.91993 0.94784 0.96410 0.97631 0.99115 0.99202 0.99891 1.00067 1.00863 1.02479 1.03614 1.04524 1.05145 1.07300 1.09845 1.15285 1.18359 1.20838 1.22232 1.24040 1.25909 1.26950 1.35517 1.39344 1.40841 1.48129 1.53778 4.94433 4.98053 5.13604 7.34460 22.22907 22.25204 22.28148 22.35805 22.39790 22.40571 22.46497 22.47279 22.50132 22.50827 22.51750 22.55613 22.57102 22.58256 31.33852 31.35707 31.43057 31.45640 41.33922 41.36183 191.61514</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.435405 -0.431363 -0.475279 -0.190376 -0.058005 -0.011344 -0.638812 0.574651 0.012861 -0.297415 -0.561034 -0.458860 -0.513499 0.292412 -0.794743 -0.330985 -0.282513 0.094845 -0.395095 0.003783 -0.730717 0.245205 0.286469 0.244109 0.282757 0.256986 0.246413 0.250349 0.264894 0.304741 0.244217 0.240144 0.232644 0.209332 0.257913 0.371687 0.359644 0.334123 0.375865 0.251406 0.246356 0.250829</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.435405 -0.059675 -0.099415 -0.190376 -0.058005 -0.011344 0.054955 0.574651 0.012861 -0.297415 -0.029360 0.068006 -0.010100 0.292412 0.025241 0.153376 0.159463 0.094845 -0.137182 0.003783 0.017874</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33955301e+00 7.55220767e-01 1.25049269e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42518599e+02 -9.62443668e+00 1.89816547e+02 -5.60527403e+00 3.52321608e+00 1.82589792e+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">-6.5229 -3.9479 0.0010 0.0011 0.0014 5.2962 12.0153 15.4669 21.0217</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">11.9496 14.7558 20.9457 29.8713 37.0092 48.4237 85.7623 89.5874 100.3390 117.6457 141.3006 173.1431 176.9504 184.4284 207.2981 232.3939 242.0116 261.5951 275.0166 288.1370 301.4619 307.9360 318.3904 354.3381 372.7463 390.6451 415.2849 432.0768 434.8505 462.4356 470.6247 501.8190 525.1644 558.8679 571.0325 594.5423 611.2085 619.9638 644.3552 656.0171 675.2218 734.5730 765.8043 773.1589 799.0976 837.8510 878.6091 905.8351 915.1459 918.7505 929.9949 965.3003 971.1895 974.8584 1011.2259 1027.4082 1037.2349 1048.2783 1050.8095 1056.9949 1069.6462 1080.7162 1138.3929 1145.0949 1159.8963 1186.0188 1200.8160 1221.9516 1234.7366 1259.9216 1260.8966 1268.5000 1271.9740 1300.8804 1310.1101 1326.9024 1329.0099 1338.0868 1351.3479 1379.7538 1389.8707 1401.9910 1409.6445 1414.0182 1428.6371 1434.7210 1448.3696 1453.9040 1454.1235 1459.3401 1464.2188 1470.7659 1478.3906 1484.1398 1506.5729 1538.3542 1559.2876 1613.4017 1629.2158 2963.4726 2985.7372 2988.1553 2990.9016 3001.6145 3013.5096 3017.3721 3029.1886 3046.4604 3059.0531 3070.5745 3076.8909 3085.3361 3099.1424 3109.5622 3128.1760 3139.5185 3531.5268 3583.4318 3589.3162 3686.0080</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.1710 3.0435 5.5257 5.1206 4.5942 3.8991 3.8929 5.8417 3.2264 3.3054 4.0557 2.8644 1.6359 1.9531 5.0381 5.4863 3.6025 3.1358 3.4204 2.6078 1.1598 1.5561 1.7603 2.2030 2.2262 1.5125 2.8557 2.7208 3.4383 3.2636 3.0004 5.1971 5.3479 6.9978 3.5169 1.3105 4.6881 4.5003 3.0180 3.5273 5.2400 4.8631 5.4063 5.5270 3.0252 2.3580 2.9480 2.6922 3.3170 1.5594 2.0567 2.0019 1.8689 1.7517 2.0261 3.4779 2.8834 1.5755 1.6480 2.1835 1.9974 2.1384 1.3105 1.9052 3.3058 1.1386 1.1846 1.6978 1.5244 3.5196 3.3112 4.2816 1.2066 1.8810 1.8021 1.2998 1.4752 1.5819 1.5701 1.2404 1.4263 1.3372 2.2472 1.2455 1.1696 2.9021 1.0947 1.1178 1.1234 1.9486 1.2422 1.1222 1.0804 1.2369 1.1648 5.4034 4.4291 7.3705 1.3191 1.0569 1.0650 1.0419 1.0625 1.0396 1.0711 1.0624 1.0968 1.0974 1.0940 1.0989 1.1017 1.0943 1.1057 1.0913 1.0955 1.1007 1.0470 1.0672 1.0667 1.1026</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0001 0.0004 0.0014 0.0027 0.0037 0.0054 0.0169 0.0276 0.0191 0.0270 0.0477 0.0506 0.0302 0.0391 0.1276 0.1746 0.1243 0.1264 0.1524 0.1276 0.0621 0.0869 0.1051 0.1630 0.1822 0.1360 0.2902 0.2993 0.3831 0.4112 0.3915 0.7711 0.8690 1.2877 0.6757 0.2729 1.0319 1.0191 0.7383 0.8944 1.4076 1.5461 1.8680 1.9466 1.1382 0.9753 1.3408 1.3015 1.6367 0.7755 1.0481 1.0990 1.0386 0.9808 1.2207 2.1630 1.8277 1.0200 1.0722 1.4373 1.3465 1.4715 1.0006 1.4719 2.6204 0.9436 1.0064 1.4936 1.3693 3.2918 3.1016 4.0592 1.1502 1.8755 1.8224 1.3484 1.5352 1.6688 1.6894 1.3913 1.6233 1.5486 2.6310 1.4672 1.4064 3.5197 1.3531 1.3921 1.3996 2.4450 1.5691 1.4302 1.3913 1.6052 1.5577 7.5340 6.3449 11.3039 2.0629 5.4686 5.5938 5.4810 5.5999 5.5185 5.7310 5.6987 5.9294 6.0006 6.0320 6.1045 6.1455 6.1373 6.2568 6.2173 6.3160 6.3924 7.6938 8.0740 8.0968 8.8264</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.9460 0.3342 0.5753 2.6185 0.9948 1.3044 1.4917 3.9993 5.7178 10.4559 3.6390 2.2709 0.3119 1.1141 5.0716 22.5642 6.9069 13.7714 1.1624 1.9965 163.5595 128.7648 58.6322 20.2697 4.2034 71.5772 0.4758 25.3878 6.2205 1.9210 5.2320 1.4903 3.6619 1.6752 0.6602 112.0103 18.5083 14.7323 31.4360 6.1897 3.7876 5.1549 7.6083 8.1793 6.9736 1.6888 31.8770 4.2161 4.6774 9.5608 6.6502 20.2530 24.1232 21.6125 19.6613 48.1010 18.0283 4.0698 11.0129 6.9042 1.6461 6.8151 34.5593 0.6168 7.1446 17.9711 1.2754 21.2373 3.7663 7.6715 57.5130 1.6712 30.7945 11.1865 3.9557 6.4494 8.2540 25.1912 2.6618 12.0392 3.8146 9.1041 78.7117 14.6588 31.9140 155.6214 4.1794 33.9101 36.4122 20.1643 12.4353 15.2692 5.1265 30.6916 16.2136 167.6642 161.2200 45.4507 314.9495 51.7989 2.1311 10.9900 17.3990 1.1188 4.4792 34.5843 49.3293 2.0953 8.0971 4.7542 5.3138 7.2071 11.8481 25.0625 1.0643 7.1247 114.1475 31.4809 17.8595 34.6533</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">-0.01 0.00 0.00 -0.03 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 -0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.02 0.01 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 0.02 0.01 0.00 0.00 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.06 -0.02 0.00 0.01 0.00 0.04 0.00 -0.01 0.09 0.48 -0.25 0.24 -0.47 -0.14 -0.39 0.00 0.46 -0.02 -0.01 0.00 -0.11 -0.03 -0.04 0.13 -0.02 0.02 0.00 -0.06 0.01 0.00 0.12 -0.02 -0.03 -0.02 0.02 0.01 0.10 -0.02 0.03 -0.03 0.01 -0.03 -0.05 0.00 0.03 0.00 0.00 0.01 -0.08 0.02 -0.06 -0.08 0.00 0.05 0.04 0.01 0.00 -0.03 0.02 0.07 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