<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210409</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.90825"
                        y3="1.2701"
                        z3="-0.63751"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.78852"
                        y3="-1.15152"
                        z3="0.14387"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.65961"
                        y3="0.25645"
                        z3="0.04033"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.18899"
                        y3="-0.85622"
                        z3="0.01745"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.96556"
                        y3="-0.10966"
                        z3="-0.15823"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.41096"
                        y3="0.41631"
                        z3="-0.43081"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45884"
                        y3="-0.04631"
                        z3="-0.10615"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6906"
                        y3="1.10824"
                        z3="-0.7129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3105"
                        y3="-2.48812"
                        z3="0.54732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.19714"
                        y3="-1.88463"
                        z3="0.34938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.18476"
                        y3="0.56781"
                        z3="-1.1645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18965"
                        y3="-0.53752"
                        z3="1.00869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29849"
                        y3="0.16327"
                        z3="-0.00452"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55414"
                        y3="0.66442"
                        z3="-1.12662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.55957"
                        y3="-0.44152"
                        z3="1.06969"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.23609"
                        y3="1.8151"
                        z3="0.52637"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.46309"
                        y3="0.88028"
                        z3="-1.0344"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.43843"
                        y3="-0.24939"
                        z3="1.19376"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.57587"
                        y3="1.84103"
                        z3="-1.54449"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.44438"
                        y3="0.37785"
                        z3="-1.09185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.25321"
                        y3="-2.64429"
                        z3="0.24942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.38973"
                        y3="-2.62727"
                        z3="1.64249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90216"
                        y3="-3.28532"
                        z3="0.05517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0510"
                        y3="-2.31991"
                        z3="1.35192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.2200"
                        y3="-1.46318"
                        z3="0.34966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.20694"
                        y3="-2.71463"
                        z3="-0.3780"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.64456"
                        y3="0.95297"
                        z3="-2.03444"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.6468"
                        y3="-0.97803"
                        z3="1.84874"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.08984"
                        y3="1.12799"
                        z3="-1.95764"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.08332"
                        y3="-0.81692"
                        z3="1.94671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.38992"
                        y3="1.12335"
                        z3="1.36359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.20763"
                        y3="2.28443"
                        z3="0.31367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.56945"
                        y3="2.61206"
                        z3="0.87902"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.83801"
                        y3="1.22289"
                        z3="-1.88056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.19796"
                        y3="0.15848"
                        z3="-1.43795"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.01116"
                        y3="1.76086"
                        z3="-0.64936"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.52107"
                        y3="-0.08162"
                        z3="1.05042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.29223"
                        y3="-1.33736"
                        z3="1.32721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.15019"
                        y3="0.26711"
                        z3="2.12844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 21 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</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/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-3473.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=000210409.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">000210409</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 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 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="39">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 6 4 5 9 13 17 18 6 10 7 8 11 12 16 19 20 21 22 23 24 25 26 14 27 15 28 14 15 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7384 1.7406 1.4368 1.3616 1.4757 1.365 1.4798 1.4808 1.3673 1.4779 1.4268 1.4818 1.4227 1.4206 1.5274 1.1143 1.1159 1.1095 1.1068 1.1081 1.1027 1.1063 1.1037 1.3733 1.0941 1.3746 1.0929 1.4368 1.4373 1.092 1.0883 1.0969 1.0997 1.0972 1.1064 1.1063 1.1064 1.1049 1.1058 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 4 4 5 13 13 17 2 2 6 1 1 2 1 1 4 5 5 11 6 6 6 16 16 19 2 2 2 21 21 22 4 4 4 24 24 25 7 7 14 7 7 15 3 3 14 11 11 13 12 12 13 8 8 8 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 5 9 9 17 18 18 6 10 10 2 7 7 4 8 8 11 12 12 16 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">92.6422 114.3508 121.7303 123.9111 123.1147 121.7831 115.0961 112.2319 120.14 127.6263 109.9209 121.0772 128.9968 110.8107 119.5951 129.5817 120.0922 121.7937 118.0686 111.7185 111.114 110.0194 109.751 109.7055 104.2732 111.2699 111.1738 110.9306 108.4326 106.7563 108.1083 112.86 111.4494 112.417 105.8246 107.6686 106.1683 121.2393 119.441 119.3085 121.5563 119.146 119.2777 121.2276 121.1182 117.6542 120.9036 119.8703 119.226 120.569 119.4248 120.0017 112.18 110.8599 112.3287 107.0306 107.3348 106.7938 112.2863 110.5209 110.5942 107.3584 107.4319 108.4928 111.2495 111.1334 111.2008 107.1322 107.101 108.8436</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 5 5 5 5 9 9 4 4 9 9 4 4 4 5 5 5 17 17 18 18 13 13 13 18 18 18 13 13 13 17 17 17 2 2 10 10 2 2 2 6 6 6 1 1 2 2 1 1 1 4 4 4 5 5 12 12 5 5 11 11 6 6 6 19 19 19 20 20 20 7 7 27 27 7 7 28 28 3 3 15 15 3 3 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 7 4 8 6 10 6 10 1 7 1 7 21 22 23 21 22 23 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 39 1 8 1 8 24 25 26 24 25 26 11 12 11 12 16 19 20 16 19 20 14 27 14 27 15 28 15 28 31 32 33 31 32 33 31 32 33 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-0.2691 -179.5155 1.4564 -179.7047 2.1028 -178.346 -176.9205 2.6306 -0.9526 178.217 178.0465 -2.784 159.6949 -79.3308 41.0015 -19.233 101.7413 -137.9263 0.6135 -179.4534 179.6699 -0.3971 -2.0357 -121.8829 117.9553 178.8501 59.0029 -61.1589 -179.7565 60.9575 -60.4652 -0.6293 -119.9153 118.662 -2.2151 179.095 178.275 -0.4149 52.4766 171.3973 -69.5437 -128.048 -9.1273 109.9317 -44.3595 133.1403 136.5521 -45.9481 -89.6396 33.2992 148.2589 88.952 -148.1091 -33.1495 178.7478 -2.4762 1.1561 179.9321 -178.2256 0.1353 -0.6772 177.6837 -57.8029 -177.3952 63.2139 178.486 58.8936 -60.4973 64.4788 -55.1135 -174.5045 -0.8754 179.1586 -179.653 0.381 -0.0755 179.1519 -178.4343 0.7931 -179.9662 0.0 0.0985 -179.9352 -179.5598 1.2173 0.3756 -178.8473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 59093 LenC2= 10264 LenP2D= 32190.</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= 230 RedAO= T EigKep= 5.26D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 35 out of a maximum of 207</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="111">0.00030 0.00090 0.00137 0.00328 0.00397 0.00771 0.00933 0.01044 0.01431 0.01519 0.01617 0.01694 0.01793 0.01881 0.01923 0.01952 0.01959 0.02062 0.02125 0.02146 0.02228 0.02328 0.02591 0.03199 0.04032 0.05397 0.05480 0.05669 0.07083 0.07136 0.07234 0.07276 0.07353 0.07491 0.07578 0.07729 0.09770 0.13028 0.14828 0.15460 0.15773 0.15890 0.15933 0.15974 0.15995 0.16012 0.16022 0.16036 0.16048 0.16081 0.16095 0.16110 0.16210 0.16243 0.16324 0.16505 0.16596 0.18775 0.20540 0.21987 0.22984 0.24362 0.24446 0.24729 0.24879 0.25063 0.25209 0.25905 0.27157 0.29856 0.30272 0.31230 0.32171 0.32507 0.32548 0.32819 0.32943 0.32961 0.32993 0.33017 0.33056 0.33112 0.33193 0.33313 0.33400 0.33479 0.33743 0.34006 0.34082 0.34172 0.34268 0.34365 0.34462 0.34625 0.34974 0.35136 0.35428 0.36890 0.37426 0.38486 0.39561 0.40580 0.41124 0.42577 0.44430 0.47409 0.49345 0.51208 0.52755 0.57452 0.60051</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11063069D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062752 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">3.39202 3.44058 2.70448 2.59727 2.80373 2.60430 2.79306 2.79216 2.60583 2.84323 2.72713 2.84266 2.71154 2.71184 2.93372 2.09319 2.08751 2.07791 2.08471 2.07757 2.08732 2.07876 2.08997 2.63197 2.07219 2.63551 2.06736 2.72327 2.72162 2.06396 2.06422 2.08558 2.08478 2.08793 2.09098 2.07734 2.09026 2.07743 2.09018 2.09144 1.58415 2.02416 2.10662 2.14801 2.10201 2.10307 2.07810 1.97318 2.09447 2.21547 1.91586 2.11842 2.24884 1.92688 2.07667 2.27958 2.08666 2.15323 2.04151 1.98727 1.90842 1.89657 1.90641 1.91139 1.84867 1.90812 1.94041 1.90479 1.91120 1.89763 1.90119 1.94980 1.92216 1.95815 1.87374 1.88549 1.87075 2.12777 2.08585 2.06897 2.12268 2.10101 2.05737 2.11781 2.12005 2.04530 2.11243 2.07127 2.09941 2.11631 2.06895 2.09760 1.94185 1.91751 1.94720 1.88919 1.88628 1.87973 1.94430 1.90794 1.94405 1.88448 1.89732 1.88383 1.90843 1.94222 1.94657 1.88314 1.88423 1.89728 0.00235 -3.12760 0.01641 -3.13420 0.03464 -3.11907 -3.00942 0.12006 -0.02071 3.10812 3.02079 -0.13357 2.62731 -1.54371 0.55379 -0.40962 1.70254 -2.48314 0.02178 -3.11268 -3.12550 0.02322 -1.08132 3.12064 1.04037 2.06588 -0.01534 -2.09561 3.09702 1.01843 -1.10351 -0.05018 -2.12877 2.03247 -0.03068 3.12131 3.12404 -0.00716 0.88660 2.96720 -1.23375 -2.26893 -0.18833 1.89390 -0.52707 2.54843 2.62859 -0.57910 -1.07558 1.06207 3.07234 2.05488 -2.09066 -0.08039 3.10642 -0.07274 0.02676 3.13078 -3.09450 -0.02429 -0.01741 3.05279 -1.03227 -3.12404 1.07578 3.11217 1.02040 -1.06297 1.09483 -0.99694 -3.08031 -0.01281 3.11541 -3.11718 0.01104 -0.00581 3.10827 -3.07774 0.03634 3.13759 0.00959 -0.01084 -3.13885 -3.12840 0.04115 0.02005 -3.09359</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00014 0.00001 -0.00015 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00005 0.00005 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00007 -0.00002 -0.00002 0.00007 -0.00003 -0.00007 -0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00017 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 0.00002 0.00001 0.00004 -0.00032 -0.00032 -0.00033 -0.00034 -0.00034 -0.00035 -0.00034 -0.00032 -0.00008 -0.00007 -0.00068 -0.00079 -0.00068 -0.00093 -0.00105 -0.00093 0.00059 0.00060 0.00058 0.00085 0.00085 0.00083 0.00001 0.00019 0.00010 0.00028 -0.00023 -0.00021 -0.00024 -0.00032 -0.00030 -0.00034 0.00002 0.00006 -0.00001 0.00003 -0.00068 -0.00074 -0.00065 -0.00088 -0.00094 -0.00085 0.00006 0.00008 0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00014 0.00014 0.00015 0.00017 0.00017 0.00017 0.00014 0.00014 0.00014 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00003</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">0.000045 0.000006 0.003082 0.000628</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">-1.778616e-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 6 4 5 9 13 17 18 6 10 7 8 11 12 16 19 20 21 22 23 24 25 26 14 27 15 28 14 15 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.795 1.8207 1.4312 1.3744 1.4837 1.3781 1.478 1.4775 1.3789 1.5046 1.4431 1.5043 1.4349 1.435 1.5525 1.1077 1.1047 1.0996 1.1032 1.0994 1.1046 1.1 1.106 1.3928 1.0966 1.3947 1.094 1.4411 1.4402 1.0922 1.0923 1.1036 1.1032 1.1049 1.1065 1.0993 1.1061 1.0993 1.1061 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 4 4 5 13 13 17 2 2 6 1 1 2 1 1 4 5 5 11 6 6 6 16 16 19 2 2 2 21 21 22 4 4 4 24 24 25 7 7 14 7 7 15 3 3 14 11 11 13 12 12 13 8 8 8 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 5 9 9 17 18 18 6 10 10 2 7 7 4 8 8 11 12 12 16 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 14 15 15 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">90.7648 115.9758 120.7006 123.0719 120.436 120.4971 119.0661 113.0548 120.0041 126.937 109.7706 121.3765 128.8489 110.4023 118.9847 130.6104 119.5571 123.3713 116.9696 113.862 109.3446 108.6654 109.2293 109.5145 105.9212 109.3272 111.1772 109.1362 109.5037 108.726 108.93 111.7155 110.1314 112.1939 107.3574 108.0308 107.1859 121.9123 119.5103 118.5433 121.6205 120.3792 117.8789 121.3416 121.4701 117.187 121.0333 118.6749 120.2873 121.2555 118.542 120.1837 111.2596 109.865 111.5666 108.2426 108.0758 107.7004 111.4001 109.3169 111.3858 107.9725 108.7085 107.9356 109.345 111.2807 111.5304 107.8959 107.9584 108.7061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">6 6 5 5 5 5 9 9 4 4 9 9 4 4 4 5 5 5 17 17 18 18 13 13 13 18 18 18 13 13 13 17 17 17 2 2 10 10 2 2 2 6 6 6 1 1 2 2 1 1 1 4 4 4 5 5 12 12 5 5 11 11 6 6 6 19 19 19 20 20 20 7 7 27 27 7 7 28 28 3 3 15 15 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 5 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 7 4 8 6 10 6 10 1 7 1 7 21 22 23 21 22 23 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 39 1 8 1 8 24 25 26 24 25 26 11 12 11 12 16 19 20 16 19 20 14 27 14 27 15 28 15 28 31 32 33 31 32 33 31 32 33 13 29 13 29 13 30 13 30 11 29 11 29 12 30 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">0.1345 -179.1984 0.94 -179.5766 1.9844 -178.7096 -172.427 6.879 -1.1867 178.0821 173.0785 -7.6528 150.5336 -88.4483 31.7296 -23.4697 97.5484 -142.2736 1.2477 -178.3434 -179.0782 1.3307 -61.9551 178.7996 59.6089 118.3662 -0.8791 -120.0698 177.4464 58.352 -63.2265 -2.8751 -121.9695 116.452 -1.7576 178.8377 178.9943 -0.4104 50.7987 170.0082 -70.6887 -130.0003 -10.7907 108.5124 -30.1987 146.0142 150.6074 -33.1797 -61.6261 60.8519 176.0319 117.7361 -119.786 -4.606 177.985 -4.1679 1.5332 179.3803 -177.3016 -1.3919 -0.9977 174.912 -59.1447 -178.9943 61.6375 178.314 58.4644 -60.9037 62.729 -57.1206 -176.4887 -0.7341 178.4996 -178.6012 0.6325 -0.3332 178.0906 -176.3414 2.0824 179.7707 0.5493 -0.6213 -179.8427 -179.2439 2.358 1.1487</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.908249"
                                 y3="1.270104"
                                 z3="-0.637512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.788518"
                                 y3="-1.151524"
                                 z3="0.143868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.659606"
                                 y3="0.256447"
                                 z3="0.040331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.188988"
                                 y3="-0.856221"
                                 z3="0.017447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.965556"
                                 y3="-0.109662"
                                 z3="-0.158229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.410963"
                                 y3="0.41631"
                                 z3="-0.430808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.458839"
                                 y3="-0.046311"
                                 z3="-0.106151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.690598"
                                 y3="1.108241"
                                 z3="-0.712898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.310504"
                                 y3="-2.488117"
                                 z3="0.547322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.197143"
                                 y3="-1.884625"
                                 z3="0.349381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.184755"
                                 y3="0.567813"
                                 z3="-1.164495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.189652"
                                 y3="-0.537515"
                                 z3="1.008692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.298493"
                                 y3="0.163274"
                                 z3="-0.004523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.554141"
                                 y3="0.664419"
                                 z3="-1.126619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.559569"
                                 y3="-0.441523"
                                 z3="1.069691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.236095"
                                 y3="1.815098"
                                 z3="0.526369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.463085"
                                 y3="0.880278"
                                 z3="-1.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.438425"
                                 y3="-0.249386"
                                 z3="1.193759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.575865"
                                 y3="1.841032"
                                 z3="-1.544485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.444383"
                                 y3="0.37785"
                                 z3="-1.091853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.253211"
                                 y3="-2.644293"
                                 z3="0.249424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.389733"
                                 y3="-2.627266"
                                 z3="1.642491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.902163"
                                 y3="-3.28532"
                                 z3="0.055165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.050999"
                                 y3="-2.319907"
                                 z3="1.351918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.2200"
                                 y3="-1.463176"
                                 z3="0.349662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.206938"
                                 y3="-2.71463"
                                 z3="-0.3780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.644555"
                                 y3="0.952972"
                                 z3="-2.034437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.646802"
                                 y3="-0.978028"
                                 z3="1.848742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.089843"
                                 y3="1.127991"
                                 z3="-1.957643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.083323"
                                 y3="-0.816918"
                                 z3="1.946707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.38992"
                                 y3="1.123349"
                                 z3="1.363588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.207628"
                                 y3="2.284428"
                                 z3="0.31367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.569453"
                                 y3="2.612059"
                                 z3="0.879023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.83801"
                                 y3="1.222887"
                                 z3="-1.880564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.197957"
                                 y3="0.158475"
                                 z3="-1.437951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.01116"
                                 y3="1.760863"
                                 z3="-0.649357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.521071"
                                 y3="-0.081621"
                                 z3="1.050421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.292233"
                                 y3="-1.337361"
                                 z3="1.327208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.15019"
                                 y3="0.267114"
                                 z3="2.128444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0067184 0.1618185 0.1477737</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <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>
                     </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="230">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74108 1.22728 0.97870 1.00542 1.10001 0.88088 1.79184 1.79948 1.80534 0.21089 0.20936 0.20885 0.62783 0.73102 0.79934 0.24071 0.48750 0.75264 1.15924 0.83096 0.83219 0.71304 0.98647 0.98977 1.09430 0.10159 0.09772 0.36295 1.15912 0.83116 0.81484 0.70890 0.95761 1.13116 0.99575 0.05367 0.34439 0.15015 1.17436 0.81404 0.76338 0.22473 0.79461 0.92680 0.85337 -0.11965 -0.08861 0.13478 1.17432 0.81389 0.75646 0.60237 0.95384 0.82890 0.81467 -0.05112 0.06339 0.27581 1.17433 0.81390 0.74729 0.61885 0.88529 0.89803 0.83833 -0.00603 0.04609 0.27429 1.17417 0.81396 0.74049 0.39763 0.87221 0.88787 0.90935 -0.20017 0.18528 -0.22552 1.17421 0.81424 0.71984 0.67423 0.86325 0.92075 0.91043 0.10655 0.19330 0.11201 1.17422 0.81437 0.73356 0.73705 0.96715 0.77511 0.95523 0.19621 0.09128 0.19791 1.17411 0.81432 0.72036 0.73254 0.91360 0.91196 0.93957 0.19047 0.19527 0.20338 1.17438 0.81393 0.75341 0.56355 0.93948 0.78454 0.89675 0.08999 0.21323 0.14133 1.17437 0.81391 0.75331 0.55233 0.93953 0.78999 0.89407 0.07893 0.22731 0.11485 1.17442 0.81405 0.77105 0.30290 0.84740 0.80786 0.91435 -0.08769 0.10388 -0.13904 1.17429 0.81406 0.74777 0.52736 0.92840 0.82609 0.89346 0.13386 0.22013 0.10288 1.17428 0.81405 0.74598 0.54161 0.92716 0.82436 0.90119 0.06218 0.23045 0.15065 1.17422 0.81438 0.72706 0.67798 0.92923 0.91753 0.87496 0.21252 0.19312 0.13398 1.17424 0.81437 0.73294 0.71984 0.90459 0.92708 0.85711 0.16776 0.19180 0.14003 1.17424 0.81438 0.73322 0.72147 0.90965 0.93908 0.84298 0.19966 0.19615 0.12609 0.50561 0.24933 0.50501 0.25988 0.50161 0.21203 0.50563 0.23148 0.50561 0.22677 0.50583 0.23519 0.50386 0.22851 0.50530 0.23112 0.51403 0.23477 0.51823 0.23419 0.51572 0.25976 0.51660 0.22051 0.51261 0.26307 0.51024 0.23663 0.51190 0.25548 0.51299 0.25049 0.50851 0.23562 0.50832 0.23453 0.50831 0.23371 0.50914 0.23905 0.50876 0.23824</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3962 -2.4227 0.4814</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5016</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.0648 -99.4348 -105.2688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1508 1.0330 -8.7502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">53.5247 -23.8453 -29.6793 7.1508 1.0330 -8.7502</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.7443 -37.2039 17.3540 -21.3262 15.9669 4.8409 34.4307 -2.9816 7.4548 -5.6694</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5570.0715 -978.6776 -542.9675 51.0538 19.6439 32.8533 142.5037 -40.0460 124.1928 -1377.9764 -1342.2164 -254.9820 -32.4772 -20.2607 7.8039</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="-1.96871"
                                 y3="1.239223"
                                 z3="-0.641827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.821175"
                                 y3="-1.210516"
                                 z3="0.228204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.704116"
                                 y3="0.275147"
                                 z3="0.046492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.22485"
                                 y3="-0.955087"
                                 z3="0.115751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.99077"
                                 y3="-0.168729"
                                 z3="-0.109617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.507437"
                                 y3="0.306629"
                                 z3="-0.363531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.450372"
                                 y3="-0.108341"
                                 z3="-0.063799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.825286"
                                 y3="0.971207"
                                 z3="-0.654132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.32266"
                                 y3="-2.566528"
                                 z3="0.56583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.2163"
                                 y3="-2.022974"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.153209"
                                 y3="0.734892"
                                 z3="-0.987851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.238327"
                                 y3="-0.794875"
                                 z3="0.919635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.331335"
                                 y3="0.157551"
                                 z3="0.016403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.539893"
                                 y3="0.862119"
                                 z3="-0.960302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.626378"
                                 y3="-0.666793"
                                 z3="0.963886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.095926"
                                 y3="2.233259"
                                 z3="0.208482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.401353"
                                 y3="1.156105"
                                 z3="-0.913887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.499009"
                                 y3="-0.471626"
                                 z3="1.043294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.869163"
                                 y3="1.245877"
                                 z3="-1.726306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.634434"
                                 y3="0.235913"
                                 z3="-0.496329">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.331624"
                                 y3="-2.713215"
                                 z3="0.112611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.252282"
                                 y3="-2.704754"
                                 z3="1.658053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.01318"
                                 y3="-3.31698"
                                 z3="0.155111">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.008219"
                                 y3="-2.440704"
                                 z3="1.491567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.233098"
                                 y3="-1.603918"
                                 z3="0.514551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.224271"
                                 y3="-2.858433"
                                 z3="-0.234203">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.593144"
                                 y3="1.271198"
                                 z3="-1.763179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.753907"
                                 y3="-1.385834"
                                 z3="1.702543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.022589"
                                 y3="1.499433"
                                 z3="-1.704438">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.173613"
                                 y3="-1.186943"
                                 z3="1.753305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-5.089676"
                                 y3="1.990935"
                                 z3="1.285172">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-6.083085"
                                 y3="2.655754"
                                 z3="-0.044696">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.338789"
                                 y3="3.017724"
                                 z3="0.029242">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="5.238653"
                                 y3="0.825007"
                                 z3="-1.957076">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a35"
                                 x3="6.481963"
                                 y3="1.128851"
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                           </atom>
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                                 id="a36"
                                 x3="5.063514"
                                 y3="2.204971"
                                 z3="-0.817774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.568193"
                                 y3="-0.280009"
                                 z3="0.87402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.331009"
                                 y3="-1.561371"
                                 z3="0.955907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.255159"
                                 y3="-0.156566"
                                 z3="2.075841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.603832 0.000000 6.777155 6.694747 0.000000 2.639471 1.431151 8.024136 0.000000 1.794978 1.374415 5.714290 2.379131 0.000000 1.820676 2.344218 8.221843 1.378947 2.573724 0.000000 2.828781 2.541650 4.272419 3.775775 1.443134 3.990776 0.000000 2.869147 3.816165 9.580442 2.620062 4.037260 1.504273 5.417239 0.000000 4.044695 1.483670 6.683326 2.533306 2.513129 3.727197 3.095603 5.125648 0.000000 4.120147 2.542730 9.222378 1.504575 3.768598 2.580465 5.074527 3.262824 2.945214 0.000000 3.181268 3.756376 3.726951 4.820930 2.486860 4.721738 1.434884 5.992463 4.409447 6.214723 0.000000 4.106191 3.164078 3.730820 4.537824 2.533829 5.038066 1.435042 6.508701 3.134101 5.607619 2.446617 0.000000 5.449199 5.335244 1.378136 6.650669 4.336235 6.850941 2.894319 8.224483 5.420530 7.870590 2.466999 2.470552 0.000000 4.535542 4.972653 2.458054 6.139413 3.775168 6.102041 2.472166 7.372347 5.385538 7.488294 1.392781 2.823804 1.441093 0.000000 5.227432 4.540660 2.458832 5.919402 3.805816 6.350849 2.470427 7.799251 4.400267 6.991826 2.818550 1.394650 1.440219 2.459176 0.000000 3.389780 4.752259 9.995062 3.697982 4.766869 2.561717 6.026496 1.552457 6.115815 4.355314 6.536666 7.056777 8.681255 7.845496 8.283412 0.000000 7.375551 7.685712 1.478024 8.940283 6.577329 8.966105 5.180124 10.231607 7.826871 10.226334 4.269615 4.949637 2.479420 2.876897 3.814377 10.611919 0.000000 7.844327 7.402394 1.477545 8.786341 6.598347 9.148820 5.181348 10.561917 7.152046 9.853911 4.946434 4.274715 2.479754 3.814399 2.880348 10.966584 2.547470 0.000000 3.096573 4.375409 9.784313 3.307745 4.433591 2.143278 5.735441 1.107667 5.689112 4.003194 6.088956 6.961832 8.453973 7.458428 8.190151 2.183976 10.302989 10.868279 0.000000 3.803332 4.142227 10.352864 2.756668 4.677275 2.132311 6.109865 1.104663 5.251024 2.843832 6.823685 7.092413 8.980760 8.211396 8.437305 2.185438 11.081954 11.261643 1.765931 0.000000 4.344075 2.119016 5.856052 3.385525 2.637852 4.408169 2.725437 5.861386 1.099580 3.963570 3.912184 2.606926 4.654871 4.709540 3.696254 6.868432 6.992307 6.315630 6.296449 6.098192 0.000000 4.621436 2.144961 6.852417 3.054678 3.102333 4.270943 3.550376 5.623633 1.103182 3.257845 4.961689 3.224288 5.647774 5.827432 4.436120 6.423304 8.111225 7.137557 6.335866 5.700187 1.798909 0.000000 4.625589 2.116459 7.618217 2.654850 3.320676 3.953775 4.051219 5.191470 1.099403 2.576942 5.267831 4.185428 6.376163 6.280087 5.403990 6.349119 8.725052 8.081949 5.702282 5.114772 1.787168 1.792378 0.000000 4.717291 2.809379 9.239527 2.171082 4.102519 3.352613 5.266699 4.112513 2.843422 1.104562 6.547692 5.528301 7.924399 7.732922 6.887895 4.967428 10.356799 9.719342 4.968582 3.709526 3.936132 2.773559 2.556199 0.000000 4.480724 3.446444 10.124138 2.147809 4.521803 2.720133 5.905342 2.857167 4.027502 1.100030 6.965067 6.534370 8.757879 8.287093 7.927892 3.851808 11.079246 10.804618 3.643517 2.137271 5.041481 4.285596 3.664921 1.776260 0.000000 4.695156 2.950309 9.466478 2.178081 4.207798 3.247798 5.426263 3.899192 3.024006 1.105965 6.511318 5.952277 8.139174 7.753944 7.291783 5.184696 10.451369 10.093118 4.414477 3.410607 3.910763 3.526609 2.291453 1.788703 1.775435 0.000000 2.796704 3.994177 4.600773 4.802479 2.704892 4.438939 2.193491 5.538895 4.880854 6.249889 1.096554 3.447088 3.450335 2.145178 3.914937 6.097420 4.883996 5.914494 5.462490 6.438902 4.499926 5.560452 5.614636 6.748640 6.884725 6.526799 0.000000 4.449679 2.972451 4.594073 4.305109 2.794488 5.029130 2.200929 6.498996 2.645427 5.155396 3.448933 1.094002 3.445032 3.915837 2.137471 7.039219 5.908122 4.877128 7.092378 6.948093 2.338419 2.401318 3.712229 4.882121 6.107628 5.540920 4.369999 0.000000 5.109786 5.877157 2.718853 6.954728 4.629607 6.772153 3.448613 7.935446 6.369250 8.344240 2.143035 3.915763 2.203920 1.092201 3.459691 8.373055 2.530091 4.191391 7.895854 8.831764 5.683204 6.874304 7.212123 8.670144 9.094562 8.583098 2.440849 5.007914 0.000000 6.169799 5.222490 2.719073 6.608757 4.674325 7.165765 3.446925 8.627615 4.850755 7.543513 3.910168 2.143374 2.202129 3.458890 1.092340 9.081274 4.191255 2.534416 9.094644 9.201470 4.160297 4.679890 5.830446 7.295145 8.507712 7.840456 5.006689 2.428396 4.381257 0.000000 3.744172 4.695696 10.019811 3.677522 4.838452 2.838765 6.076086 2.206955 5.956369 4.183999 6.761501 6.923726 8.711171 8.032851 8.167266 1.103641 10.751488 10.873958 3.110103 2.559416 6.792862 6.075700 6.238254 4.566352 3.679320 5.154977 6.488830 6.761969 8.659572 8.865664 0.000000 4.392176 5.760763 11.047140 4.607974 5.823538 3.500572 7.094128 2.188874 7.092716 5.065743 7.546073 8.151065 9.740435 8.855011 9.376103 1.103216 11.614506 12.046126 2.507823 2.502178 7.869554 7.414247 7.230325 5.713060 4.379503 5.822144 7.031516 8.132143 9.327654 10.182612 1.788127 0.000000 3.038202 4.925036 9.449664 4.126932 4.624067 2.862770 5.719878 2.211766 6.369367 5.063234 6.033891 6.814172 8.186059 7.276132 7.934909 1.104884 9.961199 10.487428 2.550037 3.113422 6.993424 6.702709 6.749279 5.660575 4.732324 5.883174 5.530560 6.937349 7.713672 8.779966 1.787593 1.782991 0.000000 7.338088 7.665505 2.145311 8.893606 6.573152 8.905178 5.232902 10.148985 7.805024 10.173369 4.199806 5.186723 2.824531 2.877193 4.193026 10.652527 1.106499 3.278912 10.119206 10.986575 6.915967 8.225607 8.614318 10.395319 11.030239 10.299658 4.670914 6.196255 2.330154 4.698858 10.887880 11.627149 10.024014 0.000000 8.451702 8.677700 2.113739 9.962605 7.608595 10.029307 6.191404 11.308506 8.729600 11.217731 5.350310 5.819380 3.376886 3.958754 4.572215 11.666970 1.099281 2.572117 11.396777 12.151205 7.865731 8.952189 9.627472 11.298237 12.092146 11.434688 5.983247 6.706260 3.617400 4.732404 11.774663 12.675166 11.009492 1.784207 0.000000 7.100409 7.756196 2.144842 8.919328 6.541429 8.790407 5.215455 9.966811 8.091031 10.281142 4.180974 5.162337 2.808598 2.862207 4.166650 10.211181 1.106117 3.288982 10.020148 10.882399 7.359463 8.374032 9.028735 10.450440 11.059066 10.594412 4.663682 6.149683 2.334381 4.656958 10.370895 11.182466 9.475300 1.798050 1.783480 0.000000 8.802533 8.465485 2.113714 9.845527 7.623506 10.168285 6.191665 11.563397 8.221236 10.931165 5.815380 5.354871 3.377013 4.571258 3.961765 11.950361 2.573043 1.099330 11.828066 12.290165 7.355795 8.225202 9.131265 10.812515 11.880759 11.151400 6.712844 5.976222 4.731402 3.621995 11.884113 13.019892 11.425890 3.317204 2.124644 3.361748 0.000000 7.980099 7.197666 2.143088 8.618362 6.560463 9.129538 5.193430 10.590396 6.740461 9.569788 5.148303 4.163997 2.799295 4.163591 2.848747 11.121098 3.299356 1.106076 10.914138 11.206255 5.839804 6.718635 7.593455 9.395815 10.573408 9.716075 6.153392 4.640920 4.666343 2.330321 11.014443 12.209295 10.739265 3.766802 3.369059 4.171670 1.783037 0.000000 7.843356 7.389119 2.146691 8.740146 6.617250 9.107589 5.259883 10.504285 7.166293 9.782920 5.196816 4.228379 2.835675 4.198637 2.899529 10.786253 3.268479 1.106742 10.905277 11.196130 6.450029 7.001043 8.155132 9.558705 10.702149 10.124031 6.205721 4.680996 4.692250 2.344897 10.594929 11.872726 10.310603 4.150684 3.307646 3.739866 1.784284 1.798188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9382188 0.1619665 0.1435749</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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 59093 LenC2= 10230 LenP2D= 31998.</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= 230 RedAO= T EigKep= 5.22D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39.</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">-1090.15313326537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.12892261282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024210652554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.30153860367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172615990852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.23688104914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.064657554532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.43535770081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.198476651673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.49638884170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061031140890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51196060570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015571763998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51318810030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001227494602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51348701702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298916712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51351816989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031152877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355215064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033980753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355129325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355263949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001346233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355267955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355278293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355278948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355278980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.51355278983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1090.51355279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086467289804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.355471029291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768115898941e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   402653184 MDV=    49610202</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610202 LenY=    49556861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.55892211e-01 -9.53162301e-01 1.89388262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014802919 0.036628264 -0.013237621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009823392 -0.003978362 0.004934274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019358939 0.003014247 -0.002219360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010871185 -0.008831477 0.004025695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005185456 -0.008274154 0.001957962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012474857 -0.009747257 -0.003480916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493192 -0.003721969 0.000131594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015027341 -0.000728479 -0.014794249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004655670 -0.011466396 0.000140048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015919319 -0.008709311 0.002158029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012808122 0.004102428 -0.003552656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013443176 -0.007096323 0.002460653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003776658 -0.000504503 -0.000885543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014625390 0.002328509 -0.000235551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016164035 0.001282454 0.000722442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008795406 0.008280835 0.007271398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037963 0.001725138 -0.003812383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870093 -0.001164079 0.001942169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477004 -0.002990494 0.004268031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004640071 0.002539279 0.003000056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461904 0.005427870 0.000785780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016001 0.001265298 -0.001747356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000602933 0.005660284 0.000987558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061675 -0.000615269 0.001263402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003796232 0.000999918 -0.001015414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000867164 -0.001958128 -0.000773774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565928 0.000200970 -0.001463445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154293 -0.000146833 0.002482792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920639 -0.000477909 -0.000678945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130641 -0.000524160 0.002393209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067657 -0.004258858 0.003205139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002553912 0.000960958 -0.001592159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004284075 0.002856759 0.000775205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005092380 -0.002226587 0.005535788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207507 -0.000137732 0.001227150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044163 -0.000670061 0.000702760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003909113 0.001439958 -0.003610986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713103 -0.000298529 0.000410352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729063 -0.000186299 0.000318869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036628264</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006755507</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52579570990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580540793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009698033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580539291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580541541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580542728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580542904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580542901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52580542904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1090.52580543</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085876249882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.326436293241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.754007250967e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   402653184 MDV=    49610202</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610202 LenY=    49556861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-88.257955 -14.215899 -14.151428 -10.122794 -10.090382 -10.073014 -10.072787 -10.068549 -10.046885 -10.035728 -10.034158 -10.033507 -10.032503 -10.027521 -10.026864 -10.022238 -10.021157 -9.990003 -7.859599 -5.881584 -5.876704 -5.870923 -1.061872 -0.990479 -0.907217 -0.901307 -0.862977 -0.814822 -0.809316 -0.803687 -0.782487 -0.768737 -0.757843 -0.725423 -0.701340 -0.671315 -0.661281 -0.646455 -0.623530 -0.603105 -0.581772 -0.566212 -0.559899 -0.552891 -0.526730 -0.523901 -0.519361 -0.517316 -0.506547 -0.501969 -0.498412 -0.493173 -0.483332 -0.477682 -0.474509 -0.470717 -0.468092 -0.459923 -0.453049 -0.450229 -0.445914 -0.442062 -0.422033 -0.416661 -0.410631 -0.388973 -0.381423 -0.349682 -0.343745 -0.289345 -0.214104 -0.159322 -0.146722 -0.139657 -0.124107 -0.085085 -0.050102 -0.046988 -0.036110 -0.025502 -0.015513 -0.011918 -0.007478 -0.003495 0.000604 0.006263 0.009319 0.014498 0.023798 0.028185 0.035627 0.039239 0.042910 0.043551 0.048684 0.057164 0.058745 0.064356 0.070742 0.073461 0.083995 0.085053 0.091800 0.094559 0.099538 0.102046 0.107896 0.113096 0.123036 0.126272 0.134815 0.147254 0.154948 0.160647 0.163846 0.170369 0.178483 0.183344 0.190085 0.202132 0.204760 0.210408 0.217987 0.222401 0.225499 0.232900 0.236282 0.241053 0.245243 0.246217 0.249581 0.257547 0.263918 0.268425 0.277290 0.285415 0.290099 0.302844 0.311208 0.318132 0.321895 0.329947 0.333493 0.340559 0.348680 0.358174 0.368672 0.379722 0.403778 0.408687 0.415884 0.433535 0.440073 0.447378 0.479144 0.480510 0.500833 0.510172 0.533222 0.546209 0.557687 0.570351 0.572423 0.589220 0.640333 0.651203 0.686060 0.710983 0.729243 0.741323 0.753524 0.779249 0.807929 0.810411 0.827795 0.841935 0.861136 0.869301 0.895144 0.905478 0.915427 0.922497 0.929401 0.947448 0.953075 0.959313 0.972633 0.979763 0.993468 1.000449 1.007741 1.014872 1.022535 1.029466 1.041410 1.050893 1.070154 1.086557 1.096497 1.111547 1.199034 1.207324 1.219257 1.253067 1.278838 1.341130 1.391736 1.440923 4.974168 5.004302 5.147413 7.376788 22.182139 22.246590 22.397007 22.413816 22.421555 22.447816 22.466068 22.467443 22.482700 22.498434 22.535429 22.575059 22.592031 22.627388 22.668143 31.356923 31.427643 191.649182</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10689.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T21:16:04.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                     </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">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <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>
                        </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="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74111 1.22724 0.97932 1.00534 1.09972 0.90004 1.79069 1.79812 1.80560 0.21134 0.20998 0.20914 0.60859 0.70743 0.79741 0.29374 0.51590 0.77882 1.15924 0.83097 0.83038 0.71972 0.98173 0.98402 1.10035 0.10692 0.09581 0.36915 1.15914 0.83114 0.81592 0.70962 0.95459 1.08057 1.04198 0.07229 0.26846 0.20527 1.17439 0.81406 0.76296 0.24611 0.79019 0.92131 0.84876 -0.09561 -0.08729 0.13756 1.17442 0.81392 0.75234 0.63916 0.93373 0.81322 0.80340 -0.04898 0.06381 0.26292 1.17446 0.81391 0.74630 0.64096 0.85635 0.87603 0.82635 0.03465 0.02033 0.25809 1.17423 0.81398 0.74173 0.42374 0.86594 0.88551 0.89296 -0.20633 0.09419 -0.15621 1.17424 0.81423 0.72158 0.67702 0.85403 0.90191 0.92563 0.12018 0.13276 0.15783 1.17423 0.81434 0.73630 0.73873 0.96816 0.76587 0.96475 0.18902 0.08793 0.20264 1.17414 0.81432 0.72160 0.73239 0.91167 0.90223 0.93654 0.19366 0.18662 0.19753 1.17440 0.81394 0.75243 0.58922 0.93403 0.81009 0.86053 0.09357 0.18533 0.14712 1.17439 0.81394 0.75291 0.56489 0.92881 0.81739 0.86193 0.06478 0.20967 0.13099 1.17443 0.81407 0.77013 0.32667 0.84403 0.83978 0.87781 -0.08325 0.05242 -0.03674 1.17432 0.81406 0.74819 0.54985 0.92072 0.84461 0.86949 0.04637 0.20864 0.16324 1.17431 0.81405 0.74626 0.55714 0.92193 0.83747 0.87638 0.06868 0.19784 0.17153 1.17425 0.81440 0.72625 0.68925 0.93376 0.86639 0.90444 0.21855 0.13619 0.18104 1.17425 0.81437 0.73452 0.71685 0.91876 0.89118 0.88072 0.19938 0.15893 0.15002 1.17425 0.81438 0.73450 0.71640 0.90355 0.91330 0.87393 0.18936 0.17288 0.14634 0.50686 0.24368 0.51037 0.26417 0.50676 0.20797 0.50773 0.22989 0.50987 0.22124 0.50560 0.23605 0.50690 0.23372 0.50472 0.23546 0.51283 0.24281 0.51788 0.23451 0.51448 0.22424 0.51481 0.22566 0.50870 0.26090 0.50858 0.24286 0.50959 0.26735 0.50879 0.23953 0.51098 0.24857 0.50893 0.23768 0.51092 0.24765 0.50922 0.23945 0.50872 0.23980</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.320485 -0.178283 -0.138987 0.487561 -0.207930 -0.247421 0.470273 -0.479412 -0.641967 -0.770697 -0.360660 -0.319706 0.420648 -0.339484 -0.365612 -0.644522 -0.638993 -0.638871 0.249468 0.225460 0.285269 0.262382 0.268888 0.258353 0.259377 0.259823 0.244355 0.247614 0.261284 0.259531 0.230395 0.248554 0.223063 0.251681 0.240455 0.253385 0.241437 0.251330 0.251478</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">-2.63663496e-02 -1.01310155e+00 2.17390375e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0670 -2.5750 0.5526</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6345</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.3880 -96.6054 -107.8715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9274 1.0176 -10.5291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">54.5669 -21.6504 -32.9165 7.9274 1.0176 -10.5291</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">158.1306 -30.7681 13.5086 -16.2856 17.8904 4.6801 29.5514 -3.0894 5.9373 -8.2423</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5525.5457 -1149.8258 -467.0631 57.7494 9.9717 46.7118 166.3867 -59.1019 164.4051 -1387.2953 -1375.0979 -270.0582 -49.7447 -32.8335 2.4147</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">-1090.5258054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.365E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.961E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">40.569175,-16.0965512,-24.4726238,5.8938083,0.7565587,-7.8281127</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H21N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2225811 -1.0284844 0.2652746</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="-1.96871022"
                        y3="1.23922297"
                        z3="-0.64182675">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021304 0.000004454 -0.000009616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001988 0.000005360 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020829 0.000000471 -0.000013843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025222 -0.000003326 -0.000002747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003776 -0.000001166 0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027808 -0.000004860 0.000004872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006723 0.000007018 0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007655 -0.000011021 -0.000012876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001970 -0.000002708 0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000867 0.000006330 0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005375 -0.000004709 -0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009834 -0.000000128 -0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006511 0.000008717 0.000004883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013774 0.000000307 0.000001659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007745 -0.000007143 0.000005565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001258 -0.000001301 0.000002211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014278 -0.000023307 0.000000602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005684 0.000008352 0.000013698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000293 0.000000414 -0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005950 -0.000000096 -0.000003962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001448 -0.000000780 -0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000760 0.000000915 -0.000000333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001126 -0.000000406 0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000984 -0.000002894 -0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001301 0.000000764 -0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001899 -0.000000410 -0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000126 0.000001305 0.000001356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003229 0.000001684 0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001883 0.000000024 0.000004471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001785 0.000003735 0.000002059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003165 -0.000000753 -0.000005041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000195 0.000001235 -0.000003492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000863 -0.000002268 -0.000008616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004936 0.000006304 0.000014016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000208 0.000002509 0.000010610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000920 0.000004195 -0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002002 0.000000101 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001901 0.000001005 0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004976 0.000002077 -0.000000480</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.82117524"
                        y3="-1.21051583"
                        z3="0.22820374"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.70411558"
                        y3="0.27514651"
                        z3="0.04649178"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.22484994"
                        y3="-0.95508682"
                        z3="0.11575089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9907695"
                        y3="-0.168729"
                        z3="-0.10961668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.50743728"
                        y3="0.3066292"
                        z3="-0.36353067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45037213"
                        y3="-0.10834114"
                        z3="-0.06379949"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.82528555"
                        y3="0.97120737"
                        z3="-0.65413228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32266009"
                        y3="-2.56652789"
                        z3="0.56583048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.21629982"
                        y3="-2.02297366"
                        z3="0.49043742"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1532092"
                        y3="0.73489178"
                        z3="-0.98785079"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.23832729"
                        y3="-0.79487499"
                        z3="0.91963533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.33133547"
                        y3="0.15755066"
                        z3="0.0164029"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.53989303"
                        y3="0.86211909"
                        z3="-0.96030181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62637828"
                        y3="-0.66679251"
                        z3="0.96388578"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.09592593"
                        y3="2.23325897"
                        z3="0.20848152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.4013528"
                        y3="1.15610452"
                        z3="-0.91388721"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.49900915"
                        y3="-0.47162603"
                        z3="1.04329427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.86916291"
                        y3="1.24587651"
                        z3="-1.72630621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.63443385"
                        y3="0.23591265"
                        z3="-0.4963288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.33162439"
                        y3="-2.71321458"
                        z3="0.11261086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.25228229"
                        y3="-2.70475425"
                        z3="1.65805303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01318035"
                        y3="-3.31697956"
                        z3="0.15511116"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.00821932"
                        y3="-2.44070405"
                        z3="1.49156718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.23309771"
                        y3="-1.60391829"
                        z3="0.51455061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22427136"
                        y3="-2.85843254"
                        z3="-0.23420335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.5931442"
                        y3="1.27119816"
                        z3="-1.76317906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.75390717"
                        y3="-1.38583409"
                        z3="1.70254314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02258889"
                        y3="1.49943287"
                        z3="-1.70443752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.17361274"
                        y3="-1.18694306"
                        z3="1.75330549"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.08967584"
                        y3="1.99093483"
                        z3="1.28517244"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.08308528"
                        y3="2.65575415"
                        z3="-0.04469601"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.33878904"
                        y3="3.01772406"
                        z3="0.02924189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.23865295"
                        y3="0.82500654"
                        z3="-1.95707631"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.4819631"
                        y3="1.1288514"
                        z3="-0.71399375"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.06351434"
                        y3="2.20497113"
                        z3="-0.81777405"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.56819344"
                        y3="-0.28000854"
                        z3="0.87402026"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33100885"
                        y3="-1.56137057"
                        z3="0.95590736"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.25515929"
                        y3="-0.15656596"
                        z3="2.0758412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210409</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H21N2S)]</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="-1.96871"
                        y3="1.23922"
                        z3="-0.64183"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.82118"
                        y3="-1.21052"
                        z3="0.2282"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.70412"
                        y3="0.27515"
                        z3="0.04649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.22485"
                        y3="-0.95509"
                        z3="0.11575"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.99077"
                        y3="-0.16873"
                        z3="-0.10962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.50744"
                        y3="0.30663"
                        z3="-0.36353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45037"
                        y3="-0.10834"
                        z3="-0.0638"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.82529"
                        y3="0.97121"
                        z3="-0.65413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32266"
                        y3="-2.56653"
                        z3="0.56583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2163"
                        y3="-2.02297"
                        z3="0.49044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.15321"
                        y3="0.73489"
                        z3="-0.98785"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.23833"
                        y3="-0.79488"
                        z3="0.91964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.33134"
                        y3="0.15755"
                        z3="0.0164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.53989"
                        y3="0.86212"
                        z3="-0.9603"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62638"
                        y3="-0.66679"
                        z3="0.96389"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.09593"
                        y3="2.23326"
                        z3="0.20848"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.40135"
                        y3="1.15611"
                        z3="-0.91389"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.49901"
                        y3="-0.47163"
                        z3="1.04329"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.86916"
                        y3="1.24588"
                        z3="-1.72631"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.63443"
                        y3="0.23591"
                        z3="-0.49633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.33162"
                        y3="-2.71322"
                        z3="0.11261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.25228"
                        y3="-2.70475"
                        z3="1.65805"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01318"
                        y3="-3.31698"
                        z3="0.15511"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.00822"
                        y3="-2.4407"
                        z3="1.49157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.2331"
                        y3="-1.60392"
                        z3="0.51455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22427"
                        y3="-2.85843"
                        z3="-0.2342"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.59314"
                        y3="1.2712"
                        z3="-1.76318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.75391"
                        y3="-1.38583"
                        z3="1.70254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02259"
                        y3="1.49943"
                        z3="-1.70444"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.17361"
                        y3="-1.18694"
                        z3="1.75331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.08968"
                        y3="1.99094"
                        z3="1.28517"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.08308"
                        y3="2.65575"
                        z3="-0.0447"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.33879"
                        y3="3.01772"
                        z3="0.02924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.23865"
                        y3="0.82501"
                        z3="-1.95708"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.48196"
                        y3="1.12885"
                        z3="-0.71399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.06351"
                        y3="2.20497"
                        z3="-0.81777"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.56819"
                        y3="-0.28001"
                        z3="0.87402"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33101"
                        y3="-1.56137"
                        z3="0.95591"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.25516"
                        y3="-0.15657"
                        z3="2.07584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 21 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</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/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-5152.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=000210409-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">000210409</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 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 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="39">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000118 0.000034 0.047687 0.019055</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">-6.628073e-06</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">1396.0269592026</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-1.96871"
                                 y3="1.239223"
                                 z3="-0.641827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.821175"
                                 y3="-1.210516"
                                 z3="0.228204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.704116"
                                 y3="0.275147"
                                 z3="0.046492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.22485"
                                 y3="-0.955087"
                                 z3="0.115751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.99077"
                                 y3="-0.168729"
                                 z3="-0.109617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.507437"
                                 y3="0.306629"
                                 z3="-0.363531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.450372"
                                 y3="-0.108341"
                                 z3="-0.063799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.825286"
                                 y3="0.971207"
                                 z3="-0.654132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.32266"
                                 y3="-2.566528"
                                 z3="0.56583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2163"
                                 y3="-2.022974"
                                 z3="0.490437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.153209"
                                 y3="0.734892"
                                 z3="-0.987851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.238327"
                                 y3="-0.794875"
                                 z3="0.919635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.331335"
                                 y3="0.157551"
                                 z3="0.016403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.539893"
                                 y3="0.862119"
                                 z3="-0.960302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.626378"
                                 y3="-0.666793"
                                 z3="0.963886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.095926"
                                 y3="2.233259"
                                 z3="0.208482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.401353"
                                 y3="1.156105"
                                 z3="-0.913887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.499009"
                                 y3="-0.471626"
                                 z3="1.043294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.869163"
                                 y3="1.245877"
                                 z3="-1.726306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.634434"
                                 y3="0.235913"
                                 z3="-0.496329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.331624"
                                 y3="-2.713215"
                                 z3="0.112611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.252282"
                                 y3="-2.704754"
                                 z3="1.658053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.01318"
                                 y3="-3.31698"
                                 z3="0.155111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.008219"
                                 y3="-2.440704"
                                 z3="1.491567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.233098"
                                 y3="-1.603918"
                                 z3="0.514551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.224271"
                                 y3="-2.858433"
                                 z3="-0.234203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.593144"
                                 y3="1.271198"
                                 z3="-1.763179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.753907"
                                 y3="-1.385834"
                                 z3="1.702543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.022589"
                                 y3="1.499433"
                                 z3="-1.704438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.173613"
                                 y3="-1.186943"
                                 z3="1.753305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.089676"
                                 y3="1.990935"
                                 z3="1.285172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.083085"
                                 y3="2.655754"
                                 z3="-0.044696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.338789"
                                 y3="3.017724"
                                 z3="0.029242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.238653"
                                 y3="0.825007"
                                 z3="-1.957076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.481963"
                                 y3="1.128851"
                                 z3="-0.713994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.063514"
                                 y3="2.204971"
                                 z3="-0.817774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.568193"
                                 y3="-0.280009"
                                 z3="0.87402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.331009"
                                 y3="-1.561371"
                                 z3="0.955907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.255159"
                                 y3="-0.156566"
                                 z3="2.075841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.603832 0.000000 6.777155 6.694747 0.000000 2.639471 1.431151 8.024137 0.000000 1.794977 1.374415 5.714291 2.379131 0.000000 1.820676 2.344218 8.221844 1.378947 2.573723 0.000000 2.828781 2.541649 4.272419 3.775775 1.443134 3.990776 0.000000 2.869148 3.816165 9.580442 2.620062 4.037259 1.504274 5.417240 0.000000 4.044695 1.483670 6.683327 2.533306 2.513129 3.727196 3.095603 5.125648 0.000000 4.120147 2.542730 9.222379 1.504575 3.768598 2.580465 5.074527 3.262824 2.945214 0.000000 3.181267 3.756376 3.726952 4.820930 2.486860 4.721738 1.434885 5.992463 4.409447 6.214723 0.000000 4.106191 3.164078 3.730820 4.537824 2.533829 5.038065 1.435042 6.508701 3.134101 5.607619 2.446617 0.000000 5.449198 5.335244 1.378137 6.650669 4.336235 6.850940 2.894318 8.224483 5.420530 7.870590 2.466998 2.470552 0.000000 4.535541 4.972653 2.458054 6.139413 3.775168 6.102041 2.472167 7.372347 5.385538 7.488294 1.392781 2.823804 1.441093 0.000000 5.227432 4.540660 2.458833 5.919402 3.805816 6.350848 2.470427 7.799251 4.400266 6.991825 2.818550 1.394650 1.440219 2.459177 0.000000 3.389781 4.752259 9.995062 3.697983 4.766869 2.561718 6.026496 1.552457 6.115815 4.355314 6.536666 7.056777 8.681255 7.845496 8.283412 0.000000 7.375551 7.685713 1.478024 8.940283 6.577330 8.966105 5.180124 10.231608 7.826871 10.226335 4.269616 4.949637 2.479420 2.876897 3.814377 10.611920 0.000000 7.844327 7.402393 1.477545 8.786341 6.598347 9.148820 5.181348 10.561917 7.152045 9.853911 4.946434 4.274715 2.479754 3.814399 2.880348 10.966584 2.547470 0.000000 3.096573 4.375409 9.784314 3.307746 4.433591 2.143278 5.735441 1.107667 5.689113 4.003195 6.088956 6.961832 8.453973 7.458428 8.190151 2.183976 10.302989 10.868279 0.000000 3.803332 4.142228 10.352865 2.756668 4.677274 2.132311 6.109866 1.104663 5.251024 2.843832 6.823685 7.092413 8.980760 8.211396 8.437305 2.185438 11.081954 11.261643 1.765930 0.000000 4.344076 2.119016 5.856053 3.385525 2.637853 4.408169 2.725437 5.861387 1.099580 3.963571 3.912184 2.606926 4.654871 4.709540 3.696253 6.868433 6.992307 6.315629 6.296450 6.098193 0.000000 4.621436 2.144960 6.852417 3.054677 3.102333 4.270943 3.550375 5.623633 1.103182 3.257845 4.961689 3.224288 5.647774 5.827431 4.436120 6.423303 8.111225 7.137557 6.335866 5.700188 1.798909 0.000000 4.625589 2.116459 7.618218 2.654851 3.320676 3.953775 4.051219 5.191470 1.099403 2.576943 5.267831 4.185428 6.376162 6.280087 5.403990 6.349120 8.725053 8.081949 5.702283 5.114773 1.787168 1.792379 0.000000 4.717290 2.809379 9.239528 2.171081 4.102519 3.352612 5.266699 4.112513 2.843422 1.104562 6.547691 5.528300 7.924398 7.732921 6.887894 4.967428 10.356799 9.719342 4.968582 3.709526 3.936132 2.773559 2.556199 0.000000 4.480724 3.446444 10.124139 2.147809 4.521803 2.720133 5.905343 2.857166 4.027502 1.100031 6.965067 6.534370 8.757879 8.287094 7.927892 3.851808 11.079247 10.804618 3.643518 2.137271 5.041482 4.285596 3.664922 1.776260 0.000000 4.695157 2.950309 9.466478 2.178081 4.207797 3.247798 5.426263 3.899192 3.024005 1.105965 6.511318 5.952276 8.139173 7.753944 7.291783 5.184697 10.451369 10.093117 4.414478 3.410608 3.910763 3.526609 2.291452 1.788703 1.775436 0.000000 2.796703 3.994177 4.600774 4.802479 2.704892 4.438938 2.193491 5.538896 4.880853 6.249888 1.096554 3.447087 3.450335 2.145178 3.914937 6.097420 4.883996 5.914494 5.462490 6.438901 4.499926 5.560451 5.614636 6.748639 6.884725 6.526799 0.000000 4.449678 2.972450 4.594074 4.305108 2.794489 5.029130 2.200928 6.498996 2.645427 5.155396 3.448933 1.094002 3.445031 3.915837 2.137471 7.039219 5.908123 4.877128 7.092378 6.948093 2.338419 2.401317 3.712229 4.882121 6.107628 5.540920 4.369999 0.000000 5.109786 5.877157 2.718854 6.954729 4.629608 6.772153 3.448613 7.935446 6.369250 8.344240 2.143036 3.915763 2.203920 1.092201 3.459692 8.373055 2.530092 4.191391 7.895855 8.831764 5.683205 6.874304 7.212124 8.670144 9.094563 8.583098 2.440849 5.007914 0.000000 6.169799 5.222489 2.719073 6.608757 4.674326 7.165765 3.446925 8.627616 4.850755 7.543514 3.910169 2.143375 2.202128 3.458890 1.092339 9.081274 4.191254 2.534415 9.094644 9.201471 4.160297 4.679890 5.830446 7.295145 8.507712 7.840456 5.006689 2.428397 4.381257 0.000000 3.744172 4.695697 10.019811 3.677522 4.838452 2.838765 6.076085 2.206954 5.956369 4.184000 6.761501 6.923726 8.711171 8.032851 8.167266 1.103640 10.751488 10.873958 3.110102 2.559416 6.792863 6.075700 6.238255 4.566352 3.679320 5.154978 6.488830 6.761969 8.659572 8.865664 0.000000 4.392176 5.760763 11.047140 4.607974 5.823538 3.500572 7.094128 2.188874 7.092716 5.065743 7.546072 8.151064 9.740434 8.855010 9.376103 1.103215 11.614506 12.046125 2.507822 2.502177 7.869554 7.414247 7.230325 5.713060 4.379502 5.822144 7.031516 8.132142 9.327654 10.182612 1.788126 0.000000 3.038202 4.925036 9.449664 4.126932 4.624067 2.862770 5.719878 2.211767 6.369367 5.063234 6.033891 6.814172 8.186059 7.276132 7.934909 1.104884 9.961199 10.487427 2.550037 3.113421 6.993424 6.702709 6.749280 5.660575 4.732324 5.883174 5.530560 6.937349 7.713672 8.779966 1.787593 1.782991 0.000000 7.338088 7.665505 2.145311 8.893606 6.573152 8.905178 5.232903 10.148985 7.805024 10.173370 4.199806 5.186723 2.824532 2.877193 4.193026 10.652527 1.106499 3.278912 10.119206 10.986575 6.915967 8.225607 8.614318 10.395319 11.030240 10.299658 4.670914 6.196255 2.330154 4.698857 10.887880 11.627149 10.024014 0.000000 8.451702 8.677700 2.113738 9.962605 7.608595 10.029306 6.191404 11.308506 8.729600 11.217731 5.350310 5.819380 3.376886 3.958754 4.572215 11.666970 1.099281 2.572117 11.396777 12.151205 7.865730 8.952189 9.627472 11.298236 12.092146 11.434688 5.983247 6.706260 3.617399 4.732404 11.774663 12.675166 11.009492 1.784207 0.000000 7.100409 7.756195 2.144841 8.919328 6.541429 8.790406 5.215455 9.966811 8.091031 10.281142 4.180974 5.162337 2.808598 2.862207 4.166650 10.211181 1.106116 3.288982 10.020148 10.882399 7.359462 8.374031 9.028734 10.450440 11.059066 10.594412 4.663682 6.149682 2.334380 4.656958 10.370895 11.182465 9.475300 1.798050 1.783480 0.000000 8.802532 8.465484 2.113713 9.845527 7.623506 10.168284 6.191664 11.563397 8.221235 10.931164 5.815380 5.354871 3.377013 4.571257 3.961765 11.950361 2.573043 1.099329 11.828066 12.290164 7.355794 8.225201 9.131264 10.812514 11.880758 11.151399 6.712844 5.976221 4.731402 3.621995 11.884113 13.019892 11.425889 3.317204 2.124644 3.361748 0.000000 7.980099 7.197665 2.143089 8.618362 6.560464 9.129538 5.193430 10.590397 6.740461 9.569788 5.148304 4.163998 2.799296 4.163591 2.848747 11.121099 3.299357 1.106076 10.914138 11.206255 5.839804 6.718635 7.593454 9.395815 10.573408 9.716075 6.153393 4.640920 4.666343 2.330321 11.014444 12.209295 10.739265 3.766802 3.369059 4.171670 1.783036 0.000000 7.843356 7.389119 2.146691 8.740145 6.617250 9.107589 5.259882 10.504285 7.166293 9.782920 5.196816 4.228379 2.835675 4.198637 2.899528 10.786253 3.268478 1.106742 10.905277 11.196130 6.450029 7.001043 8.155132 9.558705 10.702149 10.124030 6.205721 4.680996 4.692250 2.344897 10.594929 11.872725 10.310602 4.150684 3.307646 3.739865 1.784284 1.798189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H21N2S(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="1.84059"
                                 y3="-1.370139"
                                 z3="-0.070985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.69052"
                                 y3="1.225749"
                                 z3="-0.208055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.83741"
                                 y3="-0.22753"
                                 z3="0.098127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.094617"
                                 y3="0.94917"
                                 z3="-0.193598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.860835"
                                 y3="0.132582"
                                 z3="-0.133071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.378928"
                                 y3="-0.399405"
                                 z3="-0.148787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.58104"
                                 y3="0.091847"
                                 z3="-0.088631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.698098"
                                 y3="-1.122316"
                                 z3="-0.143377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.192682"
                                 y3="2.60678"
                                 z3="-0.42297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.084913"
                                 y3="2.080849"
                                 z3="-0.242184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.274095"
                                 y3="-1.042284"
                                 z3="-0.629293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.380078"
                                 y3="1.10139"
                                 z3="0.54517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.463883"
                                 y3="-0.128045"
                                 z3="0.045301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.661525"
                                 y3="-1.151662"
                                 z3="-0.575326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.769114"
                                 y3="0.997619"
                                 z3="0.61487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.951496"
                                 y3="-1.957129"
                                 z3="1.140757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.524503"
                                 y3="-1.410415"
                                 z3="-0.461552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.643334"
                                 y3="0.842766"
                                 z3="0.721096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.756032"
                                 y3="-1.786711"
                                 z3="-1.027768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.507854"
                                 y3="-0.38126"
                                 z3="-0.267519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.208742"
                                 y3="2.566918"
                                 z3="-0.912204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.107425"
                                 y3="3.152777"
                                 z3="0.531823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.891918"
                                 y3="3.143825"
                                 z3="-1.079733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.864367"
                                 y3="2.849886"
                                 z3="0.519393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.099594"
                                 y3="1.704774"
                                 z3="-0.044551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.106449"
                                 y3="2.574962"
                                 z3="-1.231399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.705266"
                                 y3="-1.833731"
                                 z3="-1.131762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.904424"
                                 y3="1.948042"
                                 z3="1.048931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.136188"
                                 y3="-2.026275"
                                 z3="-1.025494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.325378"
                                 y3="1.779563"
                                 z3="1.13673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.930993"
                                 y3="-1.320816"
                                 z3="2.042259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.940446"
                                 y3="-2.442666"
                                 z3="1.083169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.193853"
                                 y3="-2.751727"
                                 z3="1.264695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.345759"
                                 y3="-1.50395"
                                 z3="-1.549506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.607713"
                                 y3="-1.31054"
                                 z3="-0.303128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.192231"
                                 y3="-2.341844"
                                 z3="0.033955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.710773"
                                 y3="0.599058"
                                 z3="0.622574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.469782"
                                 y3="1.816179"
                                 z3="0.225363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.415358"
                                 y3="0.947746"
                                 z3="1.799004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 21 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9382187 0.1619665 0.1435749</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= 11935 NPrTT= 59093 LenC2= 10230 LenP2D= 31998.</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= 230 RedAO= T EigKep= 5.22D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 220 220 221 221 221 MxSgAt= 39 MxSgA2= 39.</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">-1090.17726068396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.28346854387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106207859917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.27141909514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012049448733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.48265207061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.788767024535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.48270456287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052492267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1088.27125369801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.211450864861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10299199346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.831738295443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.20026560907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.902726384382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.45333050656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.253064897486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.49570216042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042371653861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52277783726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027075676835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52534908337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002571246112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52570300056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353917189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576580101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062800452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576821978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002418766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576918973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000969956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576925419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576925946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576926107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576926111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.52576926111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1090.52576926</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">1.085876475861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.326436628941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.754007424616e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=359206447.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180472 IEndB=      180472 NGot=   402653184 MDV=    49609818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609818 LenY=    49556477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=359037457.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.18D+03 4.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.30D+02 4.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.23D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.12D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.51D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.36D-12 1.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.64D-16 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 120 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 239.73 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">423.630 5.378 183.515 -6.934 10.225 112.048</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">905.397 10.847 364.526 -26.296 33.140 185.998</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">PT2710.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T21:27:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.25795 -14.21589 -14.15143 -10.12280 -10.09037 -10.07301 -10.07278 -10.06855 -10.04688 -10.03572 -10.03415 -10.03350 -10.03250 -10.02752 -10.02686 -10.02223 -10.02115 -9.99000 -7.85960 -5.88158 -5.87670 -5.87092 -1.06187 -0.99048 -0.90722 -0.90130 -0.86297 -0.81482 -0.80931 -0.80369 -0.78249 -0.76873 -0.75784 -0.72542 -0.70134 -0.67131 -0.66128 -0.64645 -0.62353 -0.60311 -0.58177 -0.56621 -0.55990 -0.55289 -0.52673 -0.52390 -0.51936 -0.51732 -0.50655 -0.50197 -0.49841 -0.49317 -0.48333 -0.47768 -0.47451 -0.47071 -0.46809 -0.45992 -0.45305 -0.45023 -0.44591 -0.44206 -0.42203 -0.41666 -0.41063 -0.38897 -0.38142 -0.34968 -0.34374 -0.28934</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.21410 -0.15932 -0.14672 -0.13966 -0.12411 -0.08508 -0.05010 -0.04699 -0.03612 -0.02550 -0.01551 -0.01192 -0.00749 -0.00349 0.00060 0.00626 0.00931 0.01450 0.02379 0.02818 0.03562 0.03924 0.04292 0.04347 0.04869 0.05716 0.05876 0.06436 0.07075 0.07345 0.08400 0.08506 0.09181 0.09456 0.09955 0.10203 0.10790 0.11310 0.12302 0.12628 0.13482 0.14721 0.15495 0.16065 0.16386 0.17037 0.17847 0.18334 0.19009 0.20214 0.20475 0.21043 0.21798 0.22242 0.22554 0.23290 0.23630 0.24105 0.24528 0.24623 0.24960 0.25757 0.26393 0.26842 0.27731 0.28543 0.29010 0.30287 0.31121 0.31818 0.32189 0.32994 0.33351 0.34054 0.34871 0.35818 0.36868 0.37974 0.40381 0.40868 0.41590 0.43355 0.44007 0.44740 0.47915 0.48051 0.50085 0.51020 0.53324 0.54621 0.55772 0.57034 0.57248 0.58921 0.64035 0.65123 0.68605 0.71100 0.72924 0.74134 0.75353 0.77925 0.80793 0.81041 0.82778 0.84194 0.86111 0.86931 0.89513 0.90547 0.91544 0.92251 0.92942 0.94742 0.95307 0.95929 0.97265 0.97976 0.99347 1.00046 1.00774 1.01486 1.02254 1.02947 1.04141 1.05088 1.07015 1.08654 1.09650 1.11153 1.19901 1.20732 1.21925 1.25305 1.27884 1.34112 1.39174 1.44093 4.97415 5.00429 5.14741 7.37678 22.18214 22.24660 22.39701 22.41382 22.42156 22.44782 22.46607 22.46745 22.48270 22.49843 22.53543 22.57506 22.59204 22.62739 22.66815 31.35693 31.42764 191.64918</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.320527 -0.178262 -0.139041 0.487796 -0.208000 -0.247488 0.470516 -0.479509 -0.642062 -0.770778 -0.360731 -0.319848 0.420742 -0.339565 -0.365579 -0.644416 -0.638992 -0.638875 0.249476 0.225475 0.285285 0.262405 0.268895 0.258362 0.259384 0.259830 0.244360 0.247606 0.261263 0.259558 0.230371 0.248536 0.223037 0.251673 0.240459 0.253367 0.241437 0.251320 0.251465</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.320527 -0.178262 -0.139041 0.487796 -0.208000 -0.247488 0.470516 -0.004558 0.174523 0.006797 -0.116371 -0.072242 0.420742 -0.078302 -0.106021 0.057527 0.106507 0.105347</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">-2.21950921e-01 1.05137337e+00 -1.52464638e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.23629877e+02 5.37814193e+00 1.83514935e+02 -6.93445118e+00 1.02252413e+01 1.12048489e+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">-6.5559 -4.9687 -1.3578 0.0023 0.0025 0.0028 21.1521 38.1372 46.8073</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">21.0480 38.1155 46.7943 65.0760 83.3896 92.4314 124.6960 139.0624 172.1460 174.4834 180.9290 189.6014 203.6091 211.1437 230.8982 241.3154 265.9636 300.7115 306.0384 348.0979 366.0589 403.9561 419.9090 427.6977 470.2586 479.4113 509.5628 522.2169 540.4050 560.3723 587.5500 623.2063 633.7994 648.6795 731.9165 734.6909 767.6825 805.8179 829.9657 847.3166 913.3747 931.8755 948.8307 959.1225 967.3501 986.3727 994.7437 1041.2543 1050.9705 1053.2508 1063.8327 1095.6069 1101.7500 1115.7561 1116.0574 1120.7003 1146.8230 1167.6499 1204.3563 1223.4021 1241.0817 1256.2463 1288.4899 1302.6426 1318.1311 1329.3623 1369.0754 1384.5891 1400.0994 1408.5278 1428.0124 1434.6274 1452.0739 1454.7946 1466.8910 1468.1265 1470.0593 1470.4322 1474.6848 1475.9907 1480.2045 1485.1900 1486.8004 1490.2894 1494.6703 1507.7003 1524.2484 1550.3627 1620.7458 1634.1524 2972.7114 2977.7351 2990.5615 2994.6575 2995.0193 3015.0168 3050.9565 3052.7135 3053.6920 3070.0938 3094.3423 3104.3173 3115.1758 3120.4389 3122.4861 3132.3913 3134.1851 3140.6502 3156.7788 3181.5235 3184.5936</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">2.4949 4.1153 3.0671 3.7368 2.0244 3.4193 2.8637 1.2067 1.9737 1.8260 1.2450 1.3526 1.8413 1.5048 3.0838 2.7558 3.2725 2.4929 2.8330 2.8632 3.0171 5.1453 3.3454 3.0967 4.4569 3.8173 4.5426 4.2526 3.5539 4.3403 4.9361 5.6066 5.1348 3.7923 3.7177 4.2994 1.4984 1.2605 1.8343 2.7213 3.0784 3.2064 3.6521 1.3440 1.3646 2.6963 2.0008 1.4744 2.3243 1.5838 1.9167 1.2340 1.7626 1.3493 1.3596 1.9717 1.6389 1.6528 2.4027 1.2561 2.5471 1.2077 3.0353 2.4620 1.9843 1.5493 3.6534 2.4288 1.1963 1.2685 1.6117 1.1516 1.1922 1.1190 1.2360 1.0726 1.0393 1.5554 1.2970 1.0472 1.0646 1.0554 1.1562 1.2652 1.3439 1.4211 4.9890 3.4987 7.1048 6.2472 1.0368 1.0388 1.0408 1.0573 1.0417 1.0359 1.1004 1.0975 1.1032 1.0979 1.1004 1.1011 1.1001 1.0958 1.0980 1.0960 1.0904 1.1020 1.0881 1.0938 1.0952</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0007 0.0035 0.0040 0.0093 0.0083 0.0172 0.0262 0.0137 0.0345 0.0328 0.0240 0.0286 0.0450 0.0395 0.0969 0.0946 0.1364 0.1328 0.1563 0.2044 0.2382 0.4947 0.3475 0.3338 0.5807 0.5169 0.6949 0.6833 0.6115 0.8030 1.0040 1.2830 1.2153 0.9402 1.1734 1.3673 0.5203 0.4822 0.7445 1.1511 1.5131 1.6405 1.9372 0.7284 0.7524 1.5456 1.1665 0.9418 1.5126 1.0352 1.2781 0.8727 1.2606 0.9897 0.9978 1.4590 1.2700 1.3277 2.0533 1.1077 2.3116 1.1230 2.9690 2.4614 2.0313 1.6132 4.0346 2.7434 1.3817 1.4827 1.9364 1.3964 1.4811 1.3953 1.5670 1.3621 1.3233 1.9815 1.6618 1.3441 1.3743 1.3716 1.5059 1.6556 1.7689 1.9033 6.8293 4.9548 10.9960 9.8293 5.3980 5.4269 5.4842 5.5867 5.5052 5.5484 6.0352 6.0259 6.0613 6.0970 6.2076 6.2520 6.2902 6.2867 6.3077 6.3359 6.3108 6.4042 6.3889 6.5233 6.5443</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1332 1.7231 1.1381 0.7273 0.7967 0.1360 2.3714 2.4975 0.2757 1.4303 0.4518 0.2204 0.4570 1.5355 1.6633 3.0626 6.0624 0.6695 0.4061 0.6806 4.6985 2.0388 0.2537 7.0517 2.1320 4.3659 3.2501 9.0604 16.2790 4.6469 0.6008 1.1902 8.0444 4.1196 0.1205 20.9972 19.0733 8.2145 74.3492 9.3983 28.9631 19.1097 0.7452 1.0760 0.6653 0.8667 4.7955 2.5611 1.7459 21.5028 17.3416 0.7346 6.6317 0.5941 2.3596 10.8838 3.0702 4.5798 66.8810 85.9250 17.8423 1.4883 34.5915 18.5827 1.8625 15.9383 11.1353 91.4576 12.3548 66.0349 342.5458 11.1947 47.7391 35.9306 7.0146 6.2405 0.4032 17.1776 42.5774 13.3938 28.4988 24.7771 34.6455 4.5670 17.2689 384.5472 23.1313 0.9042 375.2346 418.8964 47.3897 84.9096 9.3223 10.0892 21.4676 12.1811 1.5998 4.0419 42.5263 6.3194 36.3065 25.2422 5.9372 7.0245 2.3549 24.4164 1.2392 2.0868 3.0571 6.6711 4.0983</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000016694 0.000010164 -0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000010763 0.000018128 0.000005515</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">0.000027649 0.000001706 0.000015086</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000006044 -0.000014975 0.000029422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000013445 0.000019231 -0.000006919</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">-0.000020446 -0.000011311 0.000033228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">-0.000049337 0.000029979 -0.000002958</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.821175"
                        y3="-1.210516"
                        z3="0.228204"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.704116"
                        y3="0.275147"
                        z3="0.046492"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.22485"
                        y3="-0.955087"
                        z3="0.115751"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.99077"
                        y3="-0.168729"
                        z3="-0.109617"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.507437"
                        y3="0.306629"
                        z3="-0.363531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.450372"
                        y3="-0.108341"
                        z3="-0.063799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.825286"
                        y3="0.971207"
                        z3="-0.654132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32266"
                        y3="-2.566528"
                        z3="0.56583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2163"
                        y3="-2.022974"
                        z3="0.490437"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.153209"
                        y3="0.734892"
                        z3="-0.987851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.238327"
                        y3="-0.794875"
                        z3="0.919635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.331335"
                        y3="0.157551"
                        z3="0.016403"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.539893"
                        y3="0.862119"
                        z3="-0.960302"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.626378"
                        y3="-0.666793"
                        z3="0.963886"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.095926"
                        y3="2.233259"
                        z3="0.208482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.401353"
                        y3="1.156105"
                        z3="-0.913887"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.499009"
                        y3="-0.471626"
                        z3="1.043294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.869163"
                        y3="1.245877"
                        z3="-1.726306"/>
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                        id="a20"
                        x3="-5.634434"
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                        z3="-0.496329"/>
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                        id="a21"
                        x3="-0.331624"
                        y3="-2.713215"
                        z3="0.112611"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.252282"
                        y3="-2.704754"
                        z3="1.658053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01318"
                        y3="-3.31698"
                        z3="0.155111"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.008219"
                        y3="-2.440704"
                        z3="1.491567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.233098"
                        y3="-1.603918"
                        z3="0.514551"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.224271"
                        y3="-2.858433"
                        z3="-0.234203"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.593144"
                        y3="1.271198"
                        z3="-1.763179"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.753907"
                        y3="-1.385834"
                        z3="1.702543"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.022589"
                        y3="1.499433"
                        z3="-1.704438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.173613"
                        y3="-1.186943"
                        z3="1.753305"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.089676"
                        y3="1.990935"
                        z3="1.285172"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.083085"
                        y3="2.655754"
                        z3="-0.044696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.338789"
                        y3="3.017724"
                        z3="0.029242"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.238653"
                        y3="0.825007"
                        z3="-1.957076"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.481963"
                        y3="1.128851"
                        z3="-0.713994"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.063514"
                        y3="2.204971"
                        z3="-0.817774"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.568193"
                        y3="-0.280009"
                        z3="0.87402"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.331009"
                        y3="-1.561371"
                        z3="0.955907"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.255159"
                        y3="-0.156566"
                        z3="2.075841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21N2S/c1-6-14-11(2)17(5)15(18-14)12-7-9-13(10-8-12)16(3)4/h7-10H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,10,17,18,9,8,11,12,14,15,4,7,13,6,5,3,2,1/E:(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:39SNNC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2;s1s4;s5;s6;s2;s4;s7;s7;s3;s11s13;s12s13;s8;s3;s3;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
