<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208146</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="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.85635"
                        y3="0.31732"
                        z3="1.90629"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.69475"
                        y3="-0.77838"
                        z3="-0.16567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.3806"
                        y3="-1.70718"
                        z3="0.41017"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.17702"
                        y3="4.17885"
                        z3="-1.45992"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.48477"
                        y3="-0.21015"
                        z3="0.97831"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.08704"
                        y3="-2.2033"
                        z3="-0.40605"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.98719"
                        y3="-0.27846"
                        z3="0.6436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59227"
                        y3="-2.26333"
                        z3="-0.73828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2879"
                        y3="-0.49173"
                        z3="-0.11769"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00155"
                        y3="0.96851"
                        z3="0.00201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.8447"
                        y3="-1.80737"
                        z3="0.13507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.66791"
                        y3="-1.43029"
                        z3="-0.30667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.93717"
                        y3="1.45011"
                        z3="0.92767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.11488"
                        y3="-1.21932"
                        z3="-0.34791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.67289"
                        y3="1.87592"
                        z3="-0.82285"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.78725"
                        y3="-0.4753"
                        z3="0.63389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.18098"
                        y3="2.81888"
                        z3="1.06513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.42914"
                        y3="3.25928"
                        z3="-0.69058"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.88267"
                        y3="-1.84209"
                        z3="-1.3527"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.49687"
                        y3="3.73231"
                        z3="0.26745"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.17689"
                        y3="-0.35262"
                        z3="0.6407"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.27242"
                        y3="-1.72149"
                        z3="-1.35426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.92406"
                        y3="-0.98581"
                        z3="-0.35593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.19425"
                        y3="0.84965"
                        z3="1.14672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28071"
                        y3="-0.76253"
                        z3="1.92361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.86947"
                        y3="-2.8508"
                        z3="0.47339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50952"
                        y3="-2.59761"
                        z3="-1.27038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.56862"
                        y3="0.10428"
                        z3="1.51008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.21042"
                        y3="0.38221"
                        z3="-0.22199"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.78641"
                        y3="-1.73358"
                        z3="-1.69613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.88868"
                        y3="-3.32472"
                        z3="-0.88067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.39874"
                        y3="-1.43542"
                        z3="1.01234"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1142"
                        y3="-2.86915"
                        z3="0.01473"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.19206"
                        y3="-1.25837"
                        z3="-0.75222"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39849"
                        y3="-2.48374"
                        z3="-0.42325"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.39528"
                        y3="1.50579"
                        z3="-1.54974"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.91161"
                        y3="3.17573"
                        z3="1.79476"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.38436"
                        y3="-2.41593"
                        z3="-2.13117"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.67311"
                        y3="4.79767"
                        z3="0.38342"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.67725"
                        y3="0.23124"
                        z3="1.41401"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.85635"
                        y3="-2.20449"
                        z3="-2.13664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.00834"
                        y3="-0.90383"
                        z3="-0.35945"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.58563"
                        y3="3.82787"
                        z3="-2.31382"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.78326"
                        y3="5.10136"
                        z3="-1.57237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2883999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/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-18224.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=000208146.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">000208146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 16 5 6 9 7 8 11 18 43 44 7 24 25 8 26 27 28 29 30 31 10 12 13 15 32 33 34 14 35 17 16 19 18 36 21 20 37 20 22 38 39 23 40 23 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7566 1.7646 1.5019 1.4974 1.4365 1.5002 1.4999 1.4931 1.4131 1.0096 1.0093 1.5408 1.1117 1.1137 1.5426 1.1136 1.1118 1.1115 1.1116 1.1117 1.1112 1.4935 1.3528 1.4015 1.3995 1.1022 1.102 1.0997 1.4629 1.0936 1.3971 1.4034 1.4096 1.4109 1.0896 1.3951 1.3924 1.0925 1.4139 1.395 1.0879 1.086 1.3973 1.0905 1.4009 1.0892 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 5 5 6 7 7 8 18 18 43 2 2 2 7 7 24 2 2 2 8 8 26 3 3 3 5 5 28 3 3 3 6 6 30 2 2 10 9 9 13 3 3 3 32 32 33 9 9 14 1 1 10 12 12 16 10 10 18 1 1 14 13 13 20 4 4 15 14 14 22 17 17 18 16 16 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">16 6 9 9 8 11 11 43 44 44 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 10 12 12 13 15 15 32 33 34 33 34 34 14 35 35 10 17 17 16 19 19 18 36 36 14 21 21 20 37 37 15 20 20 22 38 38 18 39 39 23 40 40 23 41 41 22 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">99.4387 110.1515 114.4697 116.8604 109.5388 110.4705 110.4524 116.6437 116.6778 112.4206 109.3105 109.7909 111.2527 109.2681 109.9418 107.2386 109.1019 112.0471 109.0397 109.7612 109.0039 107.8333 109.3745 108.1846 113.0927 108.9954 109.7943 107.2978 109.4824 113.0326 108.1856 109.7203 108.969 107.349 112.8038 123.2859 123.5457 121.2194 119.5585 119.2221 108.8815 108.939 115.1442 106.8044 108.3573 108.3996 127.0663 120.6061 112.3093 119.7145 119.0558 121.2085 122.048 119.6801 118.1604 119.8157 119.5017 120.6736 119.3295 118.847 121.8211 120.0413 120.1616 119.7964 119.7084 119.8551 120.3121 120.3482 119.5776 120.0738 119.3731 120.1738 120.453 119.2954 120.503 120.2015 120.5319 119.7729 119.6951 119.8367 120.0888 120.0739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">16 16 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 43 43 44 44 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 10 10 9 9 15 15 9 9 13 13 9 9 35 35 1 1 10 10 12 12 19 19 12 12 16 16 10 10 36 36 1 1 14 14 13 13 37 37 4 4 15 15 14 14 38 38 16 16 40 40 19 19 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 2 2 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 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">13 13 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">10 17 14 21 7 24 25 7 24 25 8 26 27 8 26 27 10 12 10 12 5 28 29 5 28 29 6 30 31 6 30 31 32 33 34 32 33 34 15 20 15 20 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 13 15 13 15 14 35 14 35 1 17 1 17 18 36 18 36 16 19 16 19 20 37 20 37 1 21 1 21 22 38 22 38 4 20 4 20 23 40 23 40 18 39 18 39 17 39 17 39 23 41 23 41 22 42 22 42 21 42 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">65.1745 -113.1718 -63.8613 116.6912 -59.7403 -179.5881 61.8641 166.1706 46.3228 -72.225 59.7242 -62.0305 178.6755 -167.3981 70.8472 -48.4469 -54.3043 132.4149 174.7944 1.5136 -60.2852 -178.8846 62.4108 177.8275 59.2281 -59.4765 60.4625 -62.1757 179.0919 -177.6394 59.7224 -59.01 -61.2344 -177.3633 60.6514 177.4184 61.2895 -60.6958 -23.4301 160.6108 -160.2868 23.754 59.5941 177.688 -65.0471 179.7631 -62.143 55.1218 -62.7988 55.2951 172.56 -59.8661 64.7229 -178.0082 63.2623 -172.1488 -54.8799 -178.8397 -54.2507 63.0182 133.5864 -46.3538 -53.1531 126.9067 176.424 -5.2549 3.8596 -177.8193 3.4742 -178.2159 -176.5854 1.7245 178.3637 -0.5546 -1.5777 179.504 48.6454 -135.266 -129.7927 46.2959 177.8173 -1.8971 -0.5035 179.7821 -3.8557 175.5747 179.9987 -0.5709 -175.8227 4.3946 0.4171 -179.3656 -175.6889 0.2515 3.2165 179.1569 179.4625 -0.5823 0.0294 179.9846 -0.8454 179.0265 178.8699 -1.2581 176.9048 -2.9668 0.9704 -178.9012 0.2708 -179.8439 -179.9476 -0.0623 0.6709 -179.6236 -179.2844 0.4211 -0.8241 179.4703 179.2905 -0.4151</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 85623 LenC2= 14840 LenP2D= 46345.</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= 280 RedAO= T EigKep= 4.22D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 8 out of a maximum of 259</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="126">0.00460 0.00479 0.00512 0.00696 0.00730 0.01017 0.01324 0.01518 0.01597 0.01702 0.01770 0.01785 0.01841 0.01874 0.01934 0.01958 0.01978 0.01999 0.02046 0.02050 0.02087 0.02099 0.02116 0.02117 0.02124 0.02133 0.02144 0.02161 0.02383 0.02496 0.02907 0.04318 0.04409 0.04649 0.04968 0.05319 0.05602 0.06020 0.06133 0.06837 0.07328 0.07729 0.08820 0.08881 0.08925 0.08982 0.09136 0.09734 0.12745 0.14581 0.15678 0.15968 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16009 0.16019 0.16067 0.16137 0.16422 0.17326 0.20158 0.20824 0.21447 0.21651 0.22007 0.22525 0.22613 0.23249 0.23625 0.23801 0.24605 0.24959 0.25006 0.27144 0.27442 0.28430 0.28643 0.30339 0.30577 0.31910 0.32172 0.32231 0.32312 0.32368 0.32417 0.32432 0.32457 0.32526 0.32607 0.32823 0.33082 0.33444 0.33480 0.33755 0.34425 0.34532 0.34757 0.34856 0.34920 0.35048 0.35123 0.35272 0.35632 0.38869 0.39486 0.41059 0.41269 0.41535 0.42894 0.43695 0.44122 0.44467 0.44993 0.45499 0.45891 0.46022 0.46065 0.46352 0.46623 0.49976 0.55738</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17669661D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193497 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00004121 0.00004119 0.00004119</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">3.47811 3.48658 2.81355 2.78910 2.69506 2.79766 2.79512 2.78652 2.64031 1.91885 1.91877 2.90164 2.08135 2.10345 2.91103 2.10680 2.08770 2.09008 2.12022 2.11983 2.09065 2.83174 2.61564 2.68635 2.68362 2.08783 2.08799 2.11666 2.78157 2.07295 2.67120 2.69829 2.69999 2.68301 2.07183 2.66908 2.65718 2.06896 2.69324 2.66155 2.07296 2.07236 2.66942 2.06923 2.67482 2.07089 2.07010 1.72309 1.95233 2.05050 2.09243 1.92333 1.96725 1.96479 2.10895 2.10809 2.06467 1.93494 1.90517 1.91606 1.91961 1.90011 1.88735 1.92600 1.94578 1.90174 1.90380 1.89591 1.88961 1.92426 1.89889 1.94676 1.90561 1.90382 1.88369 1.94072 1.94548 1.89845 1.89540 1.90025 1.88216 1.98738 2.11146 2.17480 2.15985 2.05797 2.06507 1.91340 1.91446 1.97933 1.88440 1.88502 1.88465 2.27154 2.03678 1.97343 2.12024 2.06749 2.09509 2.16962 2.07111 2.03946 2.12880 2.05652 2.09781 2.09441 2.06533 2.12025 2.11696 2.07338 2.09284 2.10581 2.10632 2.07105 2.12820 2.06576 2.08918 2.08914 2.09644 2.09754 2.10060 2.07853 2.10396 2.09451 2.09207 2.09660 2.08290 2.09610 2.10416 1.12469 -2.04600 -1.08678 2.13936 -0.96692 -3.08412 1.13311 2.79460 0.67740 -1.38856 0.95249 -1.16596 3.03272 -2.82569 1.33904 -0.74547 -0.97691 2.30611 2.83585 -0.16431 -1.01808 -3.10737 1.09986 3.05400 0.96471 -1.11124 1.01818 -1.09955 3.11062 -3.05253 1.11293 -0.96009 -1.00839 -3.07473 1.09989 3.08601 1.01967 -1.08890 -0.03142 3.10628 -3.11377 0.02393 0.99034 3.07556 -1.15297 3.09902 -1.09895 0.95571 -1.11915 0.96606 3.02072 -0.98037 1.16640 -3.07174 1.16283 -2.97359 -0.92854 -3.06413 -0.91736 1.12768 2.50600 -0.66224 -0.78296 2.33199 3.03026 -0.04905 0.04593 -3.03338 -0.04683 3.12432 3.12151 0.00947 -3.13281 -0.00214 -0.01638 3.11428 0.73668 -2.49063 -2.46539 0.59049 -3.10331 0.03613 0.00961 -3.13414 0.03725 3.09157 -3.02005 0.03428 -3.08457 0.06672 -0.02232 3.12897 -3.14121 0.00420 0.01157 -3.12621 3.02944 -0.09740 -0.02630 3.13005 -0.02207 3.13215 3.12170 -0.00727 -3.12275 0.00621 0.01502 -3.13920 0.00215 -3.13758 3.13391 -0.00582 0.00477 -3.12993 3.13139 -0.00331 0.00710 -3.14143 -3.13636 -0.00170</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">0.000308 0.000048 0.008226 0.001935</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">-1.624151e-06</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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 16 5 6 9 7 8 11 18 43 44 7 24 25 8 26 27 28 29 30 31 10 12 13 15 32 33 34 14 35 17 16 19 18 36 21 20 37 20 22 38 39 23 40 23 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8405 1.845 1.4889 1.4759 1.4262 1.4805 1.4791 1.4746 1.3972 1.0154 1.0154 1.5355 1.1014 1.1131 1.5405 1.1149 1.1048 1.106 1.122 1.1218 1.1063 1.4985 1.3841 1.4216 1.4201 1.1048 1.1049 1.1201 1.4719 1.097 1.4135 1.4279 1.4288 1.4198 1.0964 1.4124 1.4061 1.0948 1.4252 1.4084 1.097 1.0966 1.4126 1.095 1.4155 1.0959 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 5 5 6 7 7 8 18 18 43 2 2 2 7 7 24 2 2 2 8 8 26 3 3 3 5 5 28 3 3 3 6 6 30 2 2 10 9 9 13 3 3 3 32 32 33 9 9 14 1 1 10 12 12 16 10 10 18 1 1 14 13 13 20 4 4 15 14 14 22 17 17 18 16 16 23 19 19 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">16 6 9 9 8 11 11 43 44 44 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 10 12 12 13 15 15 32 33 34 33 34 34 14 35 35 10 17 17 16 19 19 18 36 36 14 21 21 20 37 37 15 20 20 22 38 38 18 39 39 23 40 40 23 41 41 22 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">98.7257 111.8603 117.4849 119.8873 110.1984 112.7154 112.5742 120.8338 120.7849 118.297 110.8638 109.1579 109.7822 109.9853 108.8681 108.1373 110.3516 111.4851 108.9616 109.0796 108.6279 108.2668 110.2517 108.7984 111.5413 109.1835 109.0811 107.9275 111.1953 111.4678 108.7732 108.5983 108.8765 107.84 113.8683 120.978 124.6069 123.7502 117.913 118.3198 109.6298 109.6906 113.4072 107.9684 108.0037 107.9826 130.1498 116.6988 113.069 121.4806 118.4584 120.04 124.3103 118.666 116.8527 121.9714 117.8297 120.1959 120.0009 118.3347 121.4813 121.2929 118.7959 119.9111 120.6538 120.6832 118.6626 121.9368 118.3596 119.7013 119.6988 120.1169 120.1803 120.3554 119.091 120.5482 120.0066 119.8667 120.1266 119.3414 120.0979 120.5595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">16 16 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 43 43 44 44 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 12 12 2 2 10 10 9 9 15 15 9 9 13 13 9 9 35 35 1 1 10 10 12 12 19 19 12 12 16 16 10 10 36 36 1 1 14 14 13 13 37 37 4 4 15 15 14 14 38 38 16 16 40 40 19 19 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 2 2 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 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">13 13 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">10 17 14 21 7 24 25 7 24 25 8 26 27 8 26 27 10 12 10 12 5 28 29 5 28 29 6 30 31 6 30 31 32 33 34 32 33 34 15 20 15 20 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 13 15 13 15 14 35 14 35 1 17 1 17 18 36 18 36 16 19 16 19 20 37 20 37 1 21 1 21 22 38 22 38 4 20 4 20 23 40 23 40 18 39 18 39 17 39 17 39 23 41 23 41 22 42 22 42 21 42 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">64.44 -117.2274 -62.2681 122.5762 -55.4004 -176.7071 64.9225 160.1186 38.8119 -79.5584 54.5738 -66.8044 173.7621 -161.9003 76.7215 -42.712 -55.9731 132.1304 162.4825 -9.4141 -58.3319 -178.0393 63.0174 174.9813 55.2739 -63.6693 58.3373 -62.9997 178.2255 -174.897 63.766 -55.0088 -57.7766 -176.169 63.0189 176.8151 58.4227 -62.3894 -1.8002 177.9766 -178.4057 1.3711 56.7423 176.2164 -66.0601 177.5607 -62.9652 54.7583 -64.1228 55.3513 173.0748 -56.171 66.8297 -175.9978 66.6252 -170.374 -53.2016 -175.5618 -52.561 64.6114 143.5835 -37.9434 -44.8601 133.613 173.6213 -2.8105 2.6318 -173.7999 -2.6832 179.0101 178.8494 0.5428 -179.4965 -0.1228 -0.9387 178.435 42.2084 -142.7027 -141.2564 33.8326 -177.8068 2.0699 0.5506 -179.5728 2.1344 177.1342 -173.0359 1.9639 -176.7328 3.823 -1.2788 179.277 180.0218 0.2406 0.6626 -179.1185 173.5738 -5.5808 -1.5067 179.3387 -1.2645 179.4588 178.8602 -0.4165 -178.9206 0.3557 0.8606 -179.8632 0.123 -179.7703 179.56 -0.3333 0.2731 -179.3317 179.4153 -0.1894 0.4067 180.0096 -179.7003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.856347"
                                 y3="0.317324"
                                 z3="1.906288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.694745"
                                 y3="-0.778376"
                                 z3="-0.165666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.380596"
                                 y3="-1.707181"
                                 z3="0.410167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.17702"
                                 y3="4.178854"
                                 z3="-1.459915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.484767"
                                 y3="-0.210154"
                                 z3="0.978311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.087042"
                                 y3="-2.203297"
                                 z3="-0.406053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.987187"
                                 y3="-0.27846"
                                 z3="0.643603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.592269"
                                 y3="-2.263329"
                                 z3="-0.738278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.287901"
                                 y3="-0.491734"
                                 z3="-0.117693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.001549"
                                 y3="0.968514"
                                 z3="0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.844699"
                                 y3="-1.807365"
                                 z3="0.135069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.667907"
                                 y3="-1.430286"
                                 z3="-0.306674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.937171"
                                 y3="1.450114"
                                 z3="0.927669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.11488"
                                 y3="-1.219321"
                                 z3="-0.347912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.672886"
                                 y3="1.875917"
                                 z3="-0.822851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.787251"
                                 y3="-0.475296"
                                 z3="0.633886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.180975"
                                 y3="2.818875"
                                 z3="1.065129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.429143"
                                 y3="3.259277"
                                 z3="-0.690577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.882669"
                                 y3="-1.842088"
                                 z3="-1.352699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.496866"
                                 y3="3.732311"
                                 z3="0.267445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.176889"
                                 y3="-0.352621"
                                 z3="0.640699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.272421"
                                 y3="-1.721486"
                                 z3="-1.354262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.924059"
                                 y3="-0.985813"
                                 z3="-0.355929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.194247"
                                 y3="0.849648"
                                 z3="1.146721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.280705"
                                 y3="-0.762528"
                                 z3="1.92361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.869474"
                                 y3="-2.850803"
                                 z3="0.473385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.509516"
                                 y3="-2.597614"
                                 z3="-1.270382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.568624"
                                 y3="0.104281"
                                 z3="1.510077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.210419"
                                 y3="0.382214"
                                 z3="-0.221986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.786414"
                                 y3="-1.73358"
                                 z3="-1.696133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.888677"
                                 y3="-3.324725"
                                 z3="-0.880665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.39874"
                                 y3="-1.435423"
                                 z3="1.012339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.114195"
                                 y3="-2.869152"
                                 z3="0.014734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.192058"
                                 y3="-1.25837"
                                 z3="-0.752218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.398485"
                                 y3="-2.483742"
                                 z3="-0.423253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.395278"
                                 y3="1.505792"
                                 z3="-1.54974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.911614"
                                 y3="3.175732"
                                 z3="1.794764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.384357"
                                 y3="-2.415927"
                                 z3="-2.131166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.673114"
                                 y3="4.797668"
                                 z3="0.383416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.677251"
                                 y3="0.231236"
                                 z3="1.414007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.85635"
                                 y3="-2.204487"
                                 z3="-2.136636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.008339"
                                 y3="-0.903831"
                                 z3="-0.35945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.58563"
                                 y3="3.82787"
                                 z3="-2.313819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.78326"
                                 y3="5.101358"
                                 z3="-1.572371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.254857 0.000000 6.725805 2.899665 0.000000 5.953491 5.149490 6.957407 0.000000 4.470419 1.501897 2.481541 5.188308 0.000000 5.220227 1.497359 2.484499 6.532275 2.459119 0.000000 6.008013 2.481959 1.500169 5.673577 1.540766 2.901263 0.000000 6.583382 2.476604 1.499895 6.917797 2.896337 1.542623 2.450563 0.000000 3.057593 1.436550 4.301872 4.940292 2.471180 2.499902 3.782826 3.800332 0.000000 2.736897 2.440728 5.150644 3.719211 2.919622 3.819570 4.228073 4.889618 1.493464 0.000000 8.182764 4.286185 1.493089 7.756676 3.814614 3.817009 2.458965 2.458471 5.716011 6.473162 0.000000 3.060021 2.454994 5.106654 6.016325 3.616526 2.863069 4.888725 4.362263 1.352835 2.508697 6.538453 0.000000 1.756642 3.617807 6.206043 4.197188 3.803776 4.926671 5.226659 6.089406 2.522768 1.401490 7.565259 3.145284 0.000000 2.740353 3.839387 6.557736 6.419770 4.892243 4.315986 6.253283 5.814971 2.521059 3.061900 7.995872 1.462853 3.184335 0.000000 4.034158 2.919137 5.301513 2.442032 3.298301 4.337458 4.216209 5.065896 2.500246 1.399513 6.421201 3.604878 2.416177 4.192577 0.000000 1.764606 4.562831 7.276374 6.462241 5.289906 5.275054 6.777304 6.765957 3.165707 3.200624 8.748359 2.507644 2.686319 1.403418 4.429767 0.000000 2.724231 4.767057 7.200363 3.712887 4.756072 6.169807 6.039956 7.201731 3.810091 2.438259 8.463286 4.494491 1.397084 4.379028 2.808993 3.690211 0.000000 4.541174 4.263792 6.441376 1.413090 4.364370 5.715706 5.191849 6.364497 3.797134 2.431618 7.461957 4.831449 2.785427 5.162103 1.410883 5.103570 2.422589 0.000000 4.041954 4.846984 7.475354 7.262528 6.075046 5.071946 7.322914 6.517651 3.660766 4.246831 8.853339 2.483731 4.452374 1.409587 5.171680 2.413244 5.519622 6.118041 0.000000 4.024442 5.033591 7.307399 2.446440 4.993846 6.508581 6.027811 7.326677 4.313554 2.820349 8.421460 5.197237 2.416234 5.245502 2.450156 4.804591 1.392361 1.413881 6.276213 0.000000 2.726803 5.942018 8.667095 7.321966 6.671727 6.614947 8.164413 8.118633 4.530879 4.425696 10.139239 3.791020 3.718599 2.445486 5.534318 1.395059 4.383381 6.002802 2.804845 5.510767 0.000000 4.541514 6.157052 8.831088 8.032533 7.306477 6.447791 8.619450 7.907362 4.882410 5.226463 10.226515 3.764938 5.137134 2.433083 6.138385 2.776950 6.002114 6.881365 1.394976 6.828517 2.421319 0.000000 4.028231 6.624787 9.363967 8.069432 7.567863 7.116201 8.994983 8.620097 5.240744 5.308354 10.811206 4.279581 4.845270 2.818879 6.303436 2.409629 5.523200 6.840289 2.427762 6.499948 1.397305 1.400898 0.000000 4.155433 2.149959 3.443836 4.348898 1.111730 3.426817 2.177243 3.898501 2.651830 2.479116 4.626981 3.937306 3.195985 5.008307 2.692022 5.180135 3.908534 3.506789 6.266388 4.040416 6.503298 7.394825 7.503143 0.000000 4.275696 2.169948 2.755435 6.089632 1.113709 2.746024 2.187423 3.325395 2.865574 3.449310 4.122210 3.756911 4.030187 4.968867 4.133948 5.237372 5.054371 5.141709 6.209676 5.537270 6.596545 7.389689 7.560078 1.791687 0.000000 5.096271 2.175746 2.760000 7.323470 2.758000 1.113558 3.336260 2.186613 2.901026 4.279031 4.123789 3.010758 5.155727 4.383074 5.045189 5.230094 6.465342 6.384547 5.189889 6.998526 6.544266 6.506806 7.093521 3.775208 2.575491 0.000000 5.469655 2.136430 3.443866 6.787267 3.421652 1.111794 3.896238 2.175486 2.693653 4.076710 4.625321 2.651897 5.215535 3.985836 4.573042 5.156809 6.483186 5.983858 4.457453 6.816042 6.405265 5.848541 6.695149 4.265543 3.763490 1.798443 0.000000 6.440700 3.441857 2.127569 6.076675 2.173501 3.892906 1.111457 3.407924 4.618383 4.889545 2.678321 5.751238 5.697740 7.062101 4.874220 7.430513 6.373766 5.650857 8.216180 6.353418 8.800487 9.471111 9.735570 2.515008 2.481318 4.134327 4.938556 0.000000 6.429573 2.771057 2.189555 5.014823 2.183916 3.350743 1.111561 2.765423 4.020051 4.258473 2.755470 5.204843 5.381431 6.526115 3.886686 7.101776 6.054842 4.774423 7.519171 5.798381 8.463518 8.812842 9.237322 2.481291 3.104483 4.051662 4.156126 1.790419 0.000000 7.001742 2.762213 2.188664 6.466963 3.341820 2.184675 2.762616 1.111671 4.034011 4.953147 2.755954 4.675848 6.271563 6.075149 4.846148 7.086984 7.281783 6.100085 6.678801 7.216515 8.413205 8.066092 8.844639 4.158110 4.038891 3.103168 2.472263 3.777482 2.613326 0.000000 7.350981 3.436343 2.127130 7.999519 3.889384 2.174568 3.407760 1.111168 4.644734 5.860450 2.675840 4.967980 7.025523 6.384297 6.114845 7.414926 8.199470 7.439999 6.947817 8.387664 8.729336 8.330558 9.132917 4.940322 4.124850 2.476940 2.518130 4.235098 3.778726 1.790862 0.000000 8.486326 4.893565 2.123527 8.055961 4.101418 4.603499 2.700022 3.409746 6.285688 6.911105 1.102227 7.188694 7.883469 8.624309 6.864277 9.243782 8.692176 7.783073 9.586623 8.649261 10.637411 10.934181 11.414030 4.787209 4.270997 4.775775 5.519603 2.442899 3.100986 3.774780 3.667880 0.000000 8.789832 4.892385 2.124126 8.730674 4.601250 4.103460 3.410473 2.700770 6.294073 7.220122 1.102044 6.940500 8.319331 8.400662 7.268086 9.238487 9.310021 8.388976 9.157963 9.346085 10.612783 10.539121 11.203901 5.520585 4.772559 4.269468 4.788353 3.669625 3.775153 3.104054 2.441765 1.769678 0.000000 8.621328 4.560730 2.198628 7.430669 4.223446 4.226568 2.787471 2.787300 5.987439 6.624850 1.099696 6.876568 7.809213 8.316863 6.347441 9.119346 8.619066 7.322849 9.113286 8.407634 10.501222 10.492009 11.126517 4.902265 4.764934 4.766831 4.897782 3.100054 2.626700 2.627532 3.097077 1.785421 1.785748 0.000000 3.924040 2.712238 4.912968 6.924382 3.930232 2.501358 5.023502 4.009232 2.128988 3.500925 6.304487 1.093594 4.194091 2.133178 4.507121 3.295087 5.562852 5.808502 2.728875 6.255083 4.466543 4.056500 4.767509 4.505393 3.955806 2.466238 2.090709 5.925184 5.431041 4.438057 4.392748 7.025821 6.538759 6.711558 0.000000 4.891794 2.687520 4.803806 2.683461 3.243840 3.942575 3.835662 4.437512 2.695766 2.155857 5.797667 3.797697 3.403083 4.603460 1.089592 5.117273 3.898565 2.178598 5.435803 3.440895 6.269032 6.525055 6.896905 2.887867 4.241865 4.826781 4.114490 4.625672 3.309135 4.028957 5.477097 6.344259 6.622378 5.593365 4.516961 0.000000 2.861117 5.699481 8.084049 4.597700 5.608831 7.054559 6.931989 8.142015 4.684620 3.425512 9.367296 5.213276 2.163134 4.893758 3.901419 3.929934 1.092496 3.415120 6.002332 2.154993 4.348863 6.282716 5.569449 4.763268 5.753437 7.236145 7.377721 7.176931 7.024978 8.291877 9.113574 9.536085 10.204055 9.582165 6.264089 4.990986 0.000000 4.904130 4.814960 7.261218 7.524966 6.184064 4.797357 7.270810 6.138687 3.859735 4.656463 8.557075 2.691925 5.137810 2.164366 5.429397 3.402041 6.250407 6.496077 1.087942 6.864167 3.892767 2.156528 3.412738 6.509388 6.398261 5.006784 3.992018 8.243424 7.413881 6.223606 6.460698 9.380075 8.776998 8.763352 2.620163 5.477552 6.848581 0.000000 4.877772 6.082805 8.237339 2.683989 5.950159 7.566719 6.895881 8.325225 5.399299 3.906263 9.282781 6.266072 3.401772 6.230384 3.435611 5.686516 2.153666 2.176024 7.209895 1.086047 6.234429 7.646823 7.215665 4.938750 6.481745 8.060518 7.886008 7.125522 6.611478 8.177354 9.401123 9.447650 10.246151 9.224741 7.331103 4.341864 2.481222 7.828629 0.000000 2.864830 6.642064 9.317175 7.623359 7.188822 7.415877 8.713541 8.901693 5.246096 4.939586 10.793656 4.668644 3.963633 3.431358 6.027643 2.163302 4.363661 6.298696 3.895364 5.572051 1.090530 3.411792 2.162128 6.904445 7.047015 7.296804 7.313304 9.247246 9.038249 9.228602 9.554345 11.207884 11.314843 11.182725 5.390220 6.876329 4.057558 4.983281 6.160157 0.000000 5.630700 6.988230 9.594514 8.809458 8.220235 7.155810 9.468234 8.563763 5.785583 6.181491 10.946726 4.635861 6.173009 3.418442 6.996297 3.866143 6.999560 7.738232 2.154369 7.747921 3.406562 1.089207 2.158858 8.355782 8.336810 7.243386 6.436551 10.366246 9.620977 8.666785 8.905498 11.712581 11.199242 11.174930 4.783955 7.293385 7.285200 2.481025 8.536996 4.309511 0.000000 4.885061 7.706542 10.448332 8.869842 8.625755 8.199145 10.065175 9.703784 6.314341 6.302210 11.897707 5.366578 5.737114 3.906237 7.251242 3.397906 6.260304 7.673480 3.411258 7.229325 2.158319 2.161394 1.087381 8.522069 8.598871 8.157466 7.759951 10.788122 10.300283 9.920302 10.202123 12.493999 12.286510 12.211865 5.828435 7.876333 6.169816 4.307976 7.843696 2.491048 2.485392 0.000000 6.479232 5.083696 6.772645 1.009606 5.286985 6.345547 5.601408 6.603911 5.016577 4.007258 7.476135 6.062612 4.746103 6.559932 2.620345 6.806489 4.482127 2.072601 7.282710 3.317958 7.707938 8.126061 8.329521 4.606035 6.285753 7.242496 6.510100 6.114372 4.810180 6.012879 7.649678 7.869664 8.413095 7.037586 6.880945 2.451958 5.434745 7.401294 3.649316 8.127493 8.827221 9.158434 0.000000 6.477312 6.113992 7.951571 1.009310 6.132965 7.511200 6.642148 7.926213 5.800357 4.491659 8.732924 6.809570 4.747806 7.060418 3.313221 6.979627 4.003043 2.072733 7.854854 2.626392 7.697184 8.494627 8.432489 5.240361 6.989233 8.282623 7.739045 6.985789 5.986592 7.466634 9.006717 8.996880 9.719403 8.388915 7.762135 3.647352 4.723132 8.176529 2.457307 7.902767 9.246565 9.146545 1.677890 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3396564 0.1709013 0.1318884</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6613.8750 -2821.4287 -971.6466 -199.2823 -28.3203 -140.6925 -198.2228 -20.9019 -111.0941 -1815.0869 -1352.8864 -620.5183 75.1837 59.8373 -143.8036</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.181245"
                                 y3="0.572721"
                                 z3="1.934238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.628138"
                                 y3="-0.785029"
                                 z3="-0.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.380302"
                                 y3="-1.656826"
                                 z3="0.237982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.485868"
                                 y3="4.125661"
                                 z3="-1.372538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.505767"
                                 y3="-0.285261"
                                 z3="1.091277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.036525"
                                 y3="-2.125583"
                                 z3="-0.465818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.978898"
                                 y3="-0.295215"
                                 z3="0.658268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.522118"
                                 y3="-2.122091"
                                 z3="-0.873248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.244494"
                                 y3="-0.444373"
                                 z3="0.055933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.014261"
                                 y3="1.029479"
                                 z3="0.135183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.81741"
                                 y3="-1.754943"
                                 z3="-0.077338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.734278"
                                 y3="-1.405552"
                                 z3="-0.128382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.06575"
                                 y3="1.60684"
                                 z3="0.897972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195533"
                                 y3="-1.263906"
                                 z3="-0.234639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.821803"
                                 y3="1.892851"
                                 z3="-0.621323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.983184"
                                 y3="-0.405988"
                                 z3="0.591438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.251432"
                                 y3="3.008127"
                                 z3="0.900117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.646753"
                                 y3="3.301804"
                                 z3="-0.618022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.900841"
                                 y3="-2.104292"
                                 z3="-1.14989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.404931"
                                 y3="3.85816"
                                 z3="0.166597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.390282"
                                 y3="-0.360702"
                                 z3="0.477687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.304773"
                                 y3="-2.074517"
                                 z3="-1.258392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.059158"
                                 y3="-1.195708"
                                 z3="-0.444697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.199712"
                                 y3="0.737696"
                                 z3="1.36141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.390682"
                                 y3="-0.930368"
                                 z3="1.991044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.876948"
                                 y3="-2.896498"
                                 z3="0.323589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.429638"
                                 y3="-2.401316"
                                 z3="-1.346821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.61059"
                                 y3="0.01517"
                                 z3="1.511442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.123463"
                                 y3="0.450261"
                                 z3="-0.167681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.642152"
                                 y3="-1.47648"
                                 z3="-1.78272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.820699"
                                 y3="-3.151678"
                                 z3="-1.146668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.412101"
                                 y3="-1.450564"
                                 z3="0.802633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.075253"
                                 y3="-2.802216"
                                 z3="-0.317299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.127721"
                                 y3="-1.115373"
                                 z3="-0.942933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.390889"
                                 y3="-2.437437"
                                 z3="-0.27195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.613684"
                                 y3="1.436988"
                                 z3="-1.227236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.072003"
                                 y3="3.43048"
                                 z3="1.489159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.320632"
                                 y3="-2.782097"
                                 z3="-1.788063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.561155"
                                 y3="4.943389"
                                 z3="0.189098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.954989"
                                 y3="0.319717"
                                 z3="1.123551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.810813"
                                 y3="-2.731471"
                                 z3="-1.974819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.151467"
                                 y3="-1.16499"
                                 z3="-0.521707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.216412"
                                 y3="3.729732"
                                 z3="-1.956149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.347484"
                                 y3="5.131393"
                                 z3="-1.390613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.484028 0.000000 7.134568 2.896955 0.000000 6.083245 5.100163 6.663984 0.000000 4.838884 1.488866 2.474507 5.154300 0.000000 5.552540 1.475930 2.491657 6.340617 2.455915 0.000000 6.350494 2.490548 1.480456 5.466582 1.535484 2.895968 0.000000 6.904516 2.476448 1.479116 6.590145 2.875112 1.540453 2.427275 0.000000 3.232139 1.426167 4.313710 4.946388 2.492109 2.511985 3.785608 3.797490 0.000000 2.853252 2.451310 5.151601 3.756322 2.998866 3.810688 4.239546 4.843068 1.498491 0.000000 8.569886 4.300733 1.474562 7.417635 3.806916 3.818820 2.460091 2.456957 5.726495 6.465800 0.000000 3.203386 2.445784 5.133838 6.088620 3.638752 2.882648 4.905680 4.380086 1.384136 2.552893 6.561196 0.000000 1.840537 3.713385 6.383305 4.243870 4.046375 5.041331 5.396642 6.171765 2.575508 1.421556 7.722092 3.199653 0.000000 2.842082 3.860517 6.604495 6.625327 4.981769 4.325072 6.313417 5.816857 2.590328 3.186585 8.029515 1.471944 3.286396 0.000000 4.158357 2.864254 5.099169 2.447600 3.242361 4.200899 4.048733 4.845093 2.500916 1.420112 6.209542 3.680196 2.439860 4.383943 0.000000 1.845017 4.664861 7.477329 6.660741 5.512985 5.410386 6.963284 6.885439 3.272025 3.329149 8.928460 2.564146 2.796783 1.427873 4.607969 0.000000 2.804489 4.847163 7.342795 3.729163 4.999949 6.247513 6.190873 7.228467 3.856189 2.455761 8.579673 4.561340 1.413537 4.519874 2.803020 3.840629 0.000000 4.686097 4.247821 6.265792 1.397193 4.386875 5.604567 5.066622 6.144225 3.827515 2.483490 7.252498 4.930131 2.846719 5.391779 1.419789 5.327942 2.448285 0.000000 4.146814 4.854711 7.425730 7.622671 6.128876 4.984576 7.339823 6.428938 3.755326 4.450200 8.790923 2.495138 4.618853 1.428773 5.487679 2.433771 5.749774 6.488003 0.000000 4.132065 5.071610 7.301960 2.452675 5.147343 6.493523 6.058896 7.229550 4.352676 2.855704 8.383553 5.282248 2.457648 5.440846 2.447066 5.001084 1.406120 1.425201 6.596479 0.000000 2.805827 6.052452 8.869077 7.621018 6.923704 6.731185 8.371384 8.217882 4.654678 4.604288 10.317409 3.850376 3.885920 2.477924 5.783784 1.412414 4.623833 6.323468 2.812035 5.811935 0.000000 4.659413 6.199924 8.822932 8.484502 7.423331 6.390841 8.686697 7.836506 5.008059 5.475887 10.195863 3.804323 5.356638 2.480737 6.513652 2.820011 6.309939 7.337065 1.408433 7.241272 2.440992 0.000000 4.131471 6.714461 9.475341 8.486179 7.772788 7.156385 9.149529 8.641767 5.379950 5.544250 10.897130 4.341507 5.060074 2.872129 6.645006 2.450898 5.829196 7.267399 2.445640 6.897615 1.412594 1.415452 0.000000 4.421328 2.122759 3.427944 4.411615 1.101400 3.400553 2.174124 3.862750 2.631432 2.547636 4.622876 3.926995 3.410781 5.086449 2.676611 5.363141 4.156687 3.592281 6.356034 4.236631 6.739100 7.555147 7.726013 0.000000 4.813005 2.139508 2.749465 6.139691 1.113099 2.755021 2.168442 3.302199 2.930353 3.615103 4.086637 3.805672 4.424833 5.108647 4.154084 5.577840 5.474199 5.268757 6.264486 5.837299 6.971100 7.529743 7.842408 1.793139 0.000000 5.576612 2.150965 2.794798 7.234674 2.793441 1.114871 3.361082 2.176858 2.957949 4.361818 4.122030 3.040674 5.410123 4.422903 4.994402 5.467656 6.706991 6.388972 5.062213 7.131411 6.762556 6.433661 7.182793 3.793233 2.628686 0.000000 5.713906 2.111522 3.431076 6.527270 3.402949 1.104765 3.867140 2.163495 2.683638 4.006437 4.613234 2.675569 5.227942 3.958853 4.397236 5.216434 6.441967 5.802555 4.345119 6.696053 6.431516 5.744396 6.661216 4.216744 3.772087 1.798767 0.000000 6.827785 3.439168 2.114310 5.914166 2.167274 3.888212 1.106020 3.382219 4.625200 4.930736 2.667197 5.768456 5.927107 7.141999 4.735956 7.660887 6.610205 5.572126 8.245994 6.460080 9.067834 9.566738 9.939655 2.521286 2.460092 4.166726 4.911978 0.000000 6.646984 2.789232 2.161098 4.681576 2.177821 3.328538 1.121973 2.734307 3.987075 4.189031 2.782183 5.200310 5.422289 6.547714 3.631503 7.198184 6.047509 4.519029 7.538655 5.677312 8.576596 8.865626 9.333085 2.474177 3.093341 4.060661 4.096163 1.801680 0.000000 7.206036 2.775415 2.158848 6.016793 3.312134 2.175684 2.732619 1.121766 3.998746 4.829860 2.778059 4.679210 6.233564 6.043203 4.544844 7.118824 7.159363 5.758554 6.603437 6.974031 8.418693 7.986626 8.808062 4.107160 4.013192 3.093369 2.437324 3.743581 2.559754 0.000000 7.706261 3.423022 2.113053 7.646053 3.867013 2.167880 3.382632 1.106327 4.643812 5.816540 2.661051 4.983340 7.120494 6.371069 5.892083 7.540069 8.237660 7.211160 6.802656 8.289659 8.823167 8.197320 9.119783 4.903599 4.101756 2.450498 2.514016 4.209324 3.744869 1.800758 0.000000 8.900551 4.896708 2.118863 7.751995 4.086647 4.605462 2.697434 3.407569 6.293596 6.920566 1.104831 7.206909 8.079298 8.671916 6.667646 9.455533 8.866745 7.605426 9.537851 8.663661 10.862083 10.931081 11.541688 4.779637 4.225486 4.784121 5.508994 2.428215 3.129298 3.789107 3.661820 0.000000 9.199422 4.893348 2.119696 8.376841 4.589158 4.097708 3.410497 2.700027 6.300513 7.208939 1.104918 6.953853 8.480010 8.413033 7.052292 9.413978 9.429872 8.174234 9.041602 9.305243 10.775917 10.447973 11.250431 5.510794 4.733743 4.247987 4.775183 3.664314 3.796113 3.134487 2.427548 1.787366 0.000000 8.953585 4.608629 2.177431 7.014257 4.236230 4.240996 2.802489 2.794192 6.005026 6.594442 1.120088 6.916265 7.908565 8.354657 6.107832 9.266397 8.651704 7.046845 9.084918 8.285085 10.640304 10.481241 11.198257 4.916616 4.754778 4.779703 4.887613 3.098995 2.658811 2.648338 3.083894 1.800063 1.799892 0.000000 4.139286 2.622867 4.861445 6.914316 3.857573 2.455031 4.954741 3.971476 2.117433 3.510999 6.248732 1.096957 4.263840 2.152976 4.510441 3.404734 5.636350 5.842547 2.679855 6.310869 4.568361 4.052563 4.833681 4.411412 3.889670 2.389244 2.114467 5.848980 5.359948 4.412628 4.360360 6.957680 6.476582 6.685084 0.000000 5.014316 2.537150 4.401446 2.695628 3.022823 3.667488 3.485670 4.053945 2.657202 2.161586 5.402037 3.847134 3.424139 4.773909 1.096365 5.275920 3.899102 2.187152 5.738256 3.446687 6.495079 6.881844 7.215974 2.744727 4.070065 4.610148 3.844575 4.301555 2.897461 3.593264 5.092472 5.956772 6.221289 5.193448 4.465653 0.000000 2.894274 5.804061 8.311340 4.618552 5.909401 7.181350 7.154340 8.228378 4.736537 3.439820 9.570025 5.271921 2.165112 5.002399 3.897762 4.044088 1.094846 3.442151 6.187508 2.170532 4.557473 6.545174 5.836481 5.051233 6.259748 7.548736 7.369812 7.504791 7.071819 8.211883 9.219345 9.812030 10.415736 9.685831 6.352960 4.993706 0.000000 5.012959 4.771654 7.090388 7.898052 6.149708 4.600452 7.200916 5.950648 3.930031 4.852456 8.379102 2.676926 5.296440 2.175702 5.752505 3.427374 6.472726 6.869368 1.096963 7.182173 3.908993 2.172105 3.438138 6.537709 6.317201 4.700195 3.795288 8.170268 7.389190 6.104052 6.185783 9.205721 8.523756 8.652565 2.478164 5.796037 7.028379 0.000000 4.977243 6.135516 8.245195 2.701423 6.128517 7.559579 6.948034 8.229381 5.449292 3.952302 9.253364 6.359231 3.448142 6.432826 3.446032 5.885910 2.174229 2.192096 7.545650 1.096647 6.548196 8.084610 7.636900 5.165710 6.816258 8.211350 7.763183 7.265183 6.500857 7.922789 9.301346 9.480789 10.212382 9.095667 7.397172 4.362428 2.502341 8.166275 0.000000 2.900841 6.769520 9.583247 7.886717 7.485314 7.575412 8.967105 9.044942 5.362674 5.088362 11.035893 4.728456 4.102895 3.459356 6.236238 2.167443 4.581899 6.580687 3.906901 5.842890 1.094991 3.439301 2.183293 7.170846 7.501609 7.593375 7.366833 9.578283 9.170747 9.251139 9.706553 11.508588 11.553733 11.364695 5.511835 7.065547 4.257009 5.003857 6.446497 0.000000 5.754393 7.009857 9.514618 9.329051 8.301641 7.037772 9.493551 8.427487 5.908545 6.450098 10.840350 4.667497 6.410879 3.467227 7.412333 3.915836 7.340125 8.247808 2.172983 8.211011 3.436884 1.095870 2.182090 8.503706 8.416268 7.073618 6.280654 10.414456 9.654556 8.547779 8.681325 11.632229 11.011758 11.105319 4.745730 7.694745 7.580888 2.497688 9.035796 4.350912 0.000000 4.981361 7.806153 10.570581 9.329726 8.850047 8.244336 10.235875 9.727171 6.462296 6.550762 11.991644 5.436774 5.963476 3.967569 7.614907 3.442846 6.591420 8.134944 3.441434 7.663450 2.178862 2.186372 1.095450 8.769751 8.907147 8.256397 7.725443 11.015822 10.407139 9.879380 10.187325 12.636402 12.337543 12.286511 5.904723 8.219831 6.465597 4.346722 8.310783 2.518489 2.522449 0.000000 6.666425 4.954312 6.205774 1.015410 5.048831 6.044680 5.112898 6.092731 5.035880 4.079331 6.824864 6.198261 4.839966 6.882243 2.664737 7.115489 4.550266 2.106546 7.802062 3.375498 8.142703 8.757970 8.915065 4.467522 6.109602 7.015651 6.211284 5.617316 4.194090 5.400690 7.112158 7.214578 7.761624 6.308722 6.904239 2.480175 5.509102 7.938320 3.713480 8.517145 9.546172 9.799863 0.000000 6.654927 6.083519 7.611191 1.015369 6.069723 7.348043 6.369485 7.590108 5.865002 4.583460 8.314239 6.975572 4.846009 7.401965 3.369911 7.303821 4.063259 2.106019 8.394126 2.667768 8.159388 9.159184 9.053841 5.253998 7.019175 8.225926 7.533285 6.726479 5.578049 7.005944 8.647865 8.589693 9.297632 7.878653 7.846052 3.707585 4.783208 8.731344 2.484700 8.318318 10.004527 9.830244 1.743423 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3295185 0.1667786 0.1259811</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= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 85623 LenC2= 14774 LenP2D= 45951.</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= 280 RedAO= T EigKep= 4.38D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44.</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">-1297.24422182029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.35418339594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109961575646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.55758576433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203402368389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.55540830912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002177455210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59294508523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037536776115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59435112611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001406040875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59443652665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085400543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59446328385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026757199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59446667595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003392100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59449478092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028104969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450178351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450047536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001308157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450205748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001582123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450209023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450209142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450209146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450209150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.59450209154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1297.59450209</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">1.292710080034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.105670921750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.481337999470e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257198 IEndB=      257198 NGot=   402653184 MDV=   402491307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491307 LenY=   402412466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.42334157e-01 6.85255091e-01 -1.34353005e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003963138 -0.007622959 0.053992378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005697754 -0.011052980 0.009525211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006927212 0.008405226 -0.014634980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008588991 -0.005395651 0.000355781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005049420 0.008373978 -0.004432849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179385 0.006501584 -0.009364666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490651 -0.007639546 0.012105855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024706 -0.006676267 0.012283783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024104588 0.013386695 -0.000673094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749490 -0.010823386 -0.004453900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006501179 -0.008389877 0.014013552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009679985 -0.017610802 -0.002092557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834041 0.009689010 -0.007111828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006696885 -0.003381685 -0.007782592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229087 0.005180735 -0.001543856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009097434 -0.000942172 -0.007612018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848539 0.007935273 0.003122244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012365168 0.009698987 -0.006606052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046919 -0.003837897 -0.001574759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002238413 0.002573191 -0.001369570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009410476 0.001874838 0.002497227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006195697 -0.005690259 -0.008594603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010009929 0.000161961 -0.000015156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562413 -0.005842135 -0.002614279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318264 -0.001733659 -0.002362602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146505 0.001676192 0.000767850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474272 0.002758386 0.002633707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001341778 -0.001866083 -0.001910173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146086 0.000157438 -0.004908841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000610528 0.004277351 -0.001908835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497418 0.002326088 0.001131378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896458 0.001822211 0.001234233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261911 -0.002105677 -0.001403325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518426 0.006129524 -0.008953244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428518 -0.000546263 -0.002143538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002783679 -0.001641916 -0.002149409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542883 -0.001214717 0.000920290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003150062 -0.002764036 -0.003505326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359460 0.007034737 0.000103450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305818 0.002069162 0.002468616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617975 -0.001998969 -0.003495346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005690983 0.000476694 0.000000357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008158653 -0.005299457 -0.006752507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331054 0.011567133 0.002813997</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053992378</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007735001</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61231948855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61244948630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129997741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61244781191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001674382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61245082301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003011100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61260922926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158406242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261519625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005966990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261272775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002468497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261555323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002825480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261562755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261562863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261562896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61261562898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1297.61261563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291880196845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.048941508642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.453429919706e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257198 IEndB=      257198 NGot=   402653184 MDV=   402491307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491307 LenY=   402412466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-88.070970 -14.009235 -14.008370 -13.992008 -9.950457 -9.937693 -9.925134 -9.922511 -9.922128 -9.920756 -9.920377 -9.918764 -9.915431 -9.913406 -9.911768 -9.902481 -9.899996 -9.898297 -9.897790 -9.897406 -9.896514 -9.895487 -9.887391 -7.672360 -5.695653 -5.691008 -5.681043 -0.869613 -0.840974 -0.832453 -0.780639 -0.764947 -0.714159 -0.704327 -0.696941 -0.681636 -0.663715 -0.662011 -0.635150 -0.608231 -0.592301 -0.578449 -0.562658 -0.543975 -0.534633 -0.516583 -0.510128 -0.486870 -0.475884 -0.469738 -0.448820 -0.434294 -0.419634 -0.416595 -0.413898 -0.412429 -0.403468 -0.399071 -0.387996 -0.386746 -0.381804 -0.372598 -0.366983 -0.358406 -0.351254 -0.343031 -0.339993 -0.336965 -0.329064 -0.326263 -0.311398 -0.309351 -0.303575 -0.299998 -0.299713 -0.292223 -0.287888 -0.265837 -0.254254 -0.225752 -0.222183 -0.209237 -0.187850 -0.167774 -0.165655 -0.159040 -0.058406 -0.032464 -0.028569 -0.017268 0.021720 0.040781 0.047929 0.061192 0.069983 0.083545 0.088793 0.098365 0.102526 0.109889 0.115030 0.121696 0.123663 0.127054 0.132963 0.134884 0.138604 0.142751 0.147250 0.150044 0.152843 0.154571 0.165696 0.166910 0.173350 0.176382 0.186234 0.188530 0.190359 0.195615 0.198468 0.203288 0.212296 0.213654 0.222262 0.226325 0.231498 0.234612 0.238974 0.253553 0.259767 0.261446 0.265880 0.276062 0.283195 0.284068 0.290691 0.302357 0.304220 0.308320 0.320721 0.324366 0.331087 0.336407 0.341428 0.342905 0.345474 0.349444 0.353909 0.361793 0.364569 0.369893 0.370838 0.375315 0.381222 0.386599 0.387619 0.394207 0.396457 0.404216 0.405656 0.410806 0.418760 0.421827 0.425403 0.428406 0.435746 0.437957 0.444221 0.454124 0.455033 0.465038 0.474915 0.479156 0.490774 0.497646 0.513298 0.525564 0.528677 0.535513 0.547006 0.561185 0.564584 0.573288 0.591193 0.598330 0.605406 0.612365 0.618905 0.623372 0.634201 0.642217 0.650379 0.659342 0.673521 0.693394 0.698470 0.722062 0.734748 0.754380 0.766918 0.770373 0.795467 0.813144 0.821142 0.832942 0.840417 0.856114 0.890778 0.898926 0.908571 0.914000 0.927554 0.931959 0.936718 0.945329 0.958862 0.967610 0.978145 0.990679 1.004927 1.011777 1.026516 1.033587 1.045633 1.054666 1.068975 1.073067 1.112677 1.118818 1.130055 1.138921 1.150208 1.152671 1.156721 1.173366 1.180042 1.187336 1.199525 1.221252 1.230431 1.243265 1.265045 1.292852 1.319145 1.336069 1.402025 1.447867 1.478982 1.487690 1.521184 1.529887 1.579542 5.169576 5.209941 5.275410 7.541110 22.284749 22.427149 22.509559 22.527342 22.570113 22.573415 22.575111 22.584082 22.597569 22.626355 22.637478 22.671724 22.683053 22.689404 22.705344 22.720924 22.774886 22.794765 22.811236 31.494109 31.526842 31.576765 191.806448</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">121.095981 22.047343 22.047132 22.049520 15.957290 15.956014 15.957275 15.957491 15.954582 15.957348 15.957441 15.954236 15.953666 15.957607 15.954458 15.954574 15.954895 15.954618 15.955574 15.956235 15.954695 15.953200 15.953438 18.392364 17.452409 17.459703 17.472914 1.696664 1.836234 1.822273 1.565384 1.549606 1.578005 1.812627 1.467882 1.598404 1.621657 1.654006 1.685055 1.896086 1.494963 1.539059 1.495334 1.496806 1.497387 1.612803 1.452034 1.323440 1.313076 1.306526 1.261306 1.247200 1.344552 1.173089 1.251763 1.215213 1.428541 1.310993 1.454122 1.291390 1.315425 1.258392 1.254426 1.158415 1.288148 1.343941 1.182411 1.156922 1.272890 1.157310 1.199509 1.354488 1.485927 1.457435 1.490926 1.446414 1.391077 1.513514 1.348920 1.288365 1.250230 1.349273 1.670484 1.649712 1.661745 1.528317 1.470757 1.381821 1.484207 1.627109 1.707618 1.844850 2.017350 1.615613 1.290086 1.239490 1.387047 1.490879 1.216971 1.235959 1.463215 1.456683 1.462619 1.358889 1.414982 1.095092 1.283037 1.143871 1.351208 1.299372 1.271002 1.319691 1.324142 1.410551 1.328557 1.377202 1.387291 1.468742 1.284598 1.683812 1.274942 1.395856 1.404361 1.576777 1.326447 1.151984 1.178719 1.167385 1.227584 1.475104 1.603910 1.325026 1.424127 1.318483 1.370805 1.345667 1.441358 1.439023 1.435521 1.720055 1.735463 1.681132 1.885210 1.876570 1.577266 1.566692 1.700141 1.694306 2.214791 1.726286 1.806536 1.720276 1.716650 1.788119 1.590651 1.577271 1.758162 1.888101 1.960325 1.834906 2.069979 1.956362 1.779021 2.260228 2.350384 1.806948 2.150673 1.966880 1.999115 2.246856 2.130957 2.036563 2.167204 2.055185 2.556005 1.978586 1.954959 2.237535 2.030373 1.962401 2.095392 2.079638 2.125465 2.625169 2.166524 2.197690 2.027183 2.113792 2.855734 2.245622 2.536282 3.200297 2.402536 2.529650 2.170102 2.046307 2.230722 2.592838 2.418903 2.409745 2.338509 2.482569 2.504523 2.417669 2.680996 2.578092 2.664292 2.628856 2.947555 2.654462 2.934185 2.808314 2.793708 2.823356 2.983492 2.863393 2.881746 2.932854 2.780030 2.914248 2.948073 2.830111 2.834245 2.790753 2.905976 2.776833 2.784896 2.982647 3.070453 2.827448 2.601116 2.703820 2.825817 2.645286 2.708496 2.804833 2.800407 2.685971 2.553599 2.668397 2.874083 3.196656 2.859535 2.776023 2.926218 2.835167 3.188870 3.068661 2.958038 3.176691 3.307082 3.593987 4.230573 13.881386 13.839863 13.875395 29.813918 57.411070 57.406781 57.400332 57.409786 57.404017 57.410325 57.405480 57.403181 57.402633 57.400166 57.385395 57.390436 57.397357 57.398389 57.394947 57.401408 57.392843 57.381970 57.390244 80.071129 80.073218 80.070662 495.347906</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.291880196845D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5483.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T12:59:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.298761 -0.194061 -0.073621 -0.653933 -0.381602 -0.395217 -0.386893 -0.392518 0.369225 0.405445 -0.624907 -0.498764 -0.500362 0.470846 -0.579266 -0.421533 -0.200382 0.439498 -0.411560 -0.419890 -0.254314 -0.248114 -0.240876 0.237105 0.229665 0.217052 0.210805 0.209984 0.194373 0.192391 0.209039 0.227076 0.225441 0.196733 0.245568 0.271695 0.253467 0.246844 0.232176 0.256598 0.227976 0.231843 0.289907 0.288301</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.93769 -9.92513 -9.92251 -9.92213 -9.92076 -9.92038 -9.91876 -9.91543 -9.91341 -9.91177 -9.90248 -9.90000 -9.89830 -9.89779 -9.89741 -9.89651 -9.89549 -9.88739 -7.67236 -5.69565 -5.69101 -5.68104 -0.86961 -0.84097 -0.83245 -0.78064 -0.76495 -0.71416 -0.70433 -0.69694 -0.68164 -0.66372 -0.66201 -0.63515 -0.60823 -0.59230 -0.57845 -0.56266 -0.54397 -0.53463 -0.51658 -0.51013 -0.48687 -0.47588 -0.46974 -0.44882 -0.43429 -0.41963 -0.41660 -0.41390 -0.41243 -0.40347 -0.39907 -0.38800 -0.38675 -0.38180 -0.37260 -0.36698 -0.35841 -0.35125 -0.34303 -0.33999 -0.33697 -0.32906 -0.32626 -0.31140 -0.30935 -0.30357 -0.30000 -0.29971 -0.29222 -0.28789 -0.26584 -0.25425 -0.22575 -0.22218 -0.20924 -0.18785 -0.16777 -0.16566 -0.15904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.05841 -0.03246 -0.02857 -0.01727 0.02172 0.04078 0.04793 0.06119 0.06998 0.08354 0.08879 0.09836 0.10253 0.10989 0.11503 0.12170 0.12366 0.12705 0.13296 0.13488 0.13860 0.14275 0.14725 0.15004 0.15284 0.15457 0.16570 0.16691 0.17335 0.17638 0.18623 0.18853 0.19036 0.19562 0.19847 0.20329 0.21230 0.21365 0.22226 0.22632 0.23150 0.23461 0.23897 0.25355 0.25977 0.26145 0.26588 0.27606 0.28319 0.28407 0.29069 0.30236 0.30422 0.30832 0.32072 0.32437 0.33109 0.33641 0.34143 0.34291 0.34547 0.34944 0.35391 0.36179 0.36457 0.36989 0.37084 0.37531 0.38122 0.38660 0.38762 0.39421 0.39646 0.40422 0.40566 0.41081 0.41876 0.42183 0.42540 0.42841 0.43575 0.43796 0.44422 0.45412 0.45503 0.46504 0.47491 0.47916 0.49077 0.49765 0.51330 0.52556 0.52868 0.53551 0.54701 0.56118 0.56458 0.57329 0.59119 0.59833 0.60541 0.61236 0.61890 0.62337 0.63420 0.64222 0.65038 0.65934 0.67352 0.69339 0.69847 0.72206 0.73475 0.75438 0.76692 0.77037 0.79547 0.81314 0.82114 0.83294 0.84042 0.85611 0.89078 0.89893 0.90857 0.91400 0.92755 0.93196 0.93672 0.94533 0.95886 0.96761 0.97815 0.99068 1.00493 1.01178 1.02652 1.03359 1.04563 1.05467 1.06898 1.07307 1.11268 1.11882 1.13005 1.13892 1.15021 1.15267 1.15672 1.17337 1.18004 1.18734 1.19952 1.22125 1.23043 1.24327 1.26505 1.29285 1.31914 1.33607 1.40202 1.44787 1.47898 1.48769 1.52118 1.52989 1.57954 5.16958 5.20994 5.27541 7.54111 22.28475 22.42715 22.50956 22.52734 22.57011 22.57341 22.57511 22.58408 22.59757 22.62635 22.63748 22.67172 22.68305 22.68940 22.70534 22.72092 22.77489 22.79476 22.81124 31.49411 31.52684 31.57676 191.80645</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="280">-88.07097 -14.00923 -14.00837 -13.99201 -9.95046 -9.93769 -9.92513 -9.92251 -9.92213 -9.92076 -9.92038 -9.91876 -9.91543 -9.91341 -9.91177 -9.90248 -9.90000 -9.89830 -9.89779 -9.89741 -9.89651 -9.89549 -9.88739 -7.67236 -5.69565 -5.69101 -5.68104 -0.86961 -0.84097 -0.83245 -0.78064 -0.76495 -0.71416 -0.70433 -0.69694 -0.68164 -0.66372 -0.66201 -0.63515 -0.60823 -0.59230 -0.57845 -0.56266 -0.54397 -0.53463 -0.51658 -0.51013 -0.48687 -0.47588 -0.46974 -0.44882 -0.43429 -0.41963 -0.41660 -0.41390 -0.41243 -0.40347 -0.39907 -0.38800 -0.38675 -0.38180 -0.37260 -0.36698 -0.35841 -0.35125 -0.34303 -0.33999 -0.33697 -0.32906 -0.32626 -0.31140 -0.30935 -0.30357 -0.30000 -0.29971 -0.29222 -0.28789 -0.26584 -0.25425 -0.22575 -0.22218 -0.20924 -0.18785 -0.16777 -0.16566 -0.15904 -0.05841 -0.03246 -0.02857 -0.01727 0.02172 0.04078 0.04793 0.06119 0.06998 0.08354 0.08879 0.09836 0.10253 0.10989 0.11503 0.12170 0.12366 0.12705 0.13296 0.13488 0.13860 0.14275 0.14725 0.15004 0.15284 0.15457 0.16570 0.16691 0.17335 0.17638 0.18623 0.18853 0.19036 0.19562 0.19847 0.20329 0.21230 0.21365 0.22226 0.22632 0.23150 0.23461 0.23897 0.25355 0.25977 0.26145 0.26588 0.27606 0.28319 0.28407 0.29069 0.30236 0.30422 0.30832 0.32072 0.32437 0.33109 0.33641 0.34143 0.34291 0.34547 0.34944 0.35391 0.36179 0.36457 0.36989 0.37084 0.37531 0.38122 0.38660 0.38762 0.39421 0.39646 0.40422 0.40566 0.41081 0.41876 0.42183 0.42540 0.42841 0.43575 0.43796 0.44422 0.45412 0.45503 0.46504 0.47491 0.47916 0.49077 0.49765 0.51330 0.52556 0.52868 0.53551 0.54701 0.56118 0.56458 0.57329 0.59119 0.59833 0.60541 0.61236 0.61890 0.62337 0.63420 0.64222 0.65038 0.65934 0.67352 0.69339 0.69847 0.72206 0.73475 0.75438 0.76692 0.77037 0.79547 0.81314 0.82114 0.83294 0.84042 0.85611 0.89078 0.89893 0.90857 0.91400 0.92755 0.93196 0.93672 0.94533 0.95886 0.96761 0.97815 0.99068 1.00493 1.01178 1.02652 1.03359 1.04563 1.05467 1.06898 1.07307 1.11268 1.11882 1.13005 1.13892 1.15021 1.15267 1.15672 1.17337 1.18004 1.18734 1.19952 1.22125 1.23043 1.24327 1.26505 1.29285 1.31914 1.33607 1.40202 1.44787 1.47898 1.48769 1.52118 1.52989 1.57954 5.16958 5.20994 5.27541 7.54111 22.28475 22.42715 22.50956 22.52734 22.57011 22.57341 22.57511 22.58408 22.59757 22.62635 22.63748 22.67172 22.68305 22.68940 22.70534 22.72092 22.77489 22.79476 22.81124 31.49411 31.52684 31.57676 191.80645</array>
                        <matrix cols="280"
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                           <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">22  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">23  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">0.74104 1.22735 0.97799 1.00720 1.07204 0.88834 1.80059 1.80015 1.79489 0.21045 0.21049 0.21184 0.72929 0.72386 0.64967 0.59406 0.57868 0.54980 1.15923 0.83100 0.81448 0.77341 0.95328 1.02204 1.08029 0.12705 0.16952 0.27748 1.15941 0.83091 0.83433 0.73040 0.90456 1.01503 1.09091 0.05999 0.17498 0.25934 1.15902 0.83142 0.80943 0.75763 1.06931 0.96975 1.11767 0.35768 0.21278 0.42484 1.17431 0.81413 0.73152 0.64891 0.84662 0.94978 0.84165 0.05175 0.19722 0.12310 1.17429 0.81416 0.73067 0.64748 0.89567 0.81576 0.93161 0.09767 0.11446 0.17834 1.17434 0.81416 0.73266 0.62235 0.89358 0.81165 0.92609 0.09755 0.10362 0.20601 1.17434 0.81414 0.73027 0.64145 0.85268 0.93107 0.84683 0.05476 0.20012 0.14387 1.17440 0.81391 0.75975 0.35296 0.84112 0.91226 0.80512 -0.12268 -0.10518 0.20815 1.17436 0.81378 0.75176 0.46933 0.86299 0.90081 0.83576 -0.09596 -0.09363 -0.03637 1.17430 0.81432 0.73503 0.68233 0.79935 0.94248 0.93383 0.09334 0.22364 0.21601 1.17426 0.81397 0.73526 0.60269 0.89529 0.91633 0.83195 0.00666 0.16915 0.33294 1.17438 0.81383 0.73228 0.65742 0.84495 0.89785 0.83757 0.18190 0.16533 0.17440 1.17438 0.81381 0.75542 0.44223 0.91209 0.83260 0.84723 -0.09515 -0.07157 -0.09686 1.17428 0.81398 0.74048 0.57121 0.88435 0.89927 0.85816 0.28646 0.09480 0.26496 1.17445 0.81379 0.74061 0.64639 0.91598 0.82200 0.82036 0.10681 0.20862 0.11869 1.17441 0.81401 0.75565 0.52328 0.87284 0.91259 0.82268 0.16072 -0.03620 0.19546 1.17443 0.81407 0.76702 0.31065 0.83852 0.91161 0.81014 -0.03240 -0.17486 0.05528 1.17439 0.81400 0.75198 0.55135 0.92326 0.84385 0.84157 0.08590 0.22263 0.20042 1.17432 0.81413 0.74408 0.55878 0.86440 0.92484 0.84409 0.15755 0.17154 0.19331 1.17440 0.81402 0.75475 0.52943 0.91175 0.84747 0.84942 0.02615 0.16008 0.18463 1.17441 0.81414 0.75334 0.53140 0.91809 0.84228 0.84661 0.02279 0.16984 0.17814 1.17441 0.81416 0.75411 0.53024 0.93485 0.83392 0.83642 0.14938 0.11199 0.10296 0.51341 0.24661 0.51111 0.26033 0.51005 0.27862 0.51393 0.26604 0.51482 0.27270 0.50925 0.31054 0.50924 0.30965 0.51497 0.27337 0.51290 0.26211 0.51296 0.26271 0.50887 0.30546 0.51777 0.24927 0.51212 0.22590 0.51444 0.23802 0.51677 0.24925 0.51473 0.26420 0.51439 0.23521 0.51645 0.25891 0.51589 0.25651 0.49567 0.19772 0.49579 0.19842</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.232269 -0.207782 -0.059856 -0.709527 -0.378990 -0.400123 -0.382004 -0.389533 0.360199 0.417169 -0.614631 -0.478516 -0.479906 0.485818 -0.587954 -0.367698 -0.195426 0.525563 -0.409358 -0.447044 -0.252104 -0.251047 -0.242435 0.239978 0.228560 0.211328 0.220032 0.212483 0.180208 0.181108 0.211660 0.224988 0.224329 0.185669 0.232958 0.261981 0.247541 0.233980 0.221071 0.250400 0.224635 0.227603 0.306612 0.305791</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52529048e+00 7.10791597e-01 -1.18906085e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8769 1.8067 -3.0223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2372</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.9704 -122.5323 -145.4075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2436 3.5327 1.5492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9996 9.4378 -13.4374 -4.2436 3.5327 1.5492</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.5537 77.5290 -42.6462 -23.9493 -6.9151 -31.9035 -19.4295 -3.4186 -56.6282 22.9163</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6886.8105 -2861.7869 -944.4938 -145.5751 -104.9004 -190.5110 -206.3792 -102.1639 -132.0491 -1801.6497 -1402.2191 -693.4612 37.3296 54.2171 -102.2835</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">-1297.6126156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.507E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.025E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.9736319,7.0167547,-9.9903866,-3.1550004,2.6264404,1.151789</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5252905 0.7107916 -1.1890609</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.18124514"
                        y3="0.57272084"
                        z3="1.93423812">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000098058 0.000012606 0.000462029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041543 0.000012622 -0.000122896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000083176 0.000007267 -0.000073185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000704 -0.000031384 0.000023360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000110141 0.000209505 0.000147725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000064255 -0.000041366 -0.000093905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000079594 0.000020283 0.000188392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000133102 -0.000194882 0.000076655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040639 -0.000108385 0.000080489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040018 0.000070413 -0.000077617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000069978 -0.000149422 0.000129780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000279773 -0.000092316 0.000112813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000129091 0.000187020 -0.000202890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000233176 0.000034733 -0.000146936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000073850 -0.000045122 0.000063677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026825 -0.000169600 -0.000257657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023013 -0.000012488 0.000000389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000150810 0.000188301 -0.000092598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000043411 0.000103711 0.000117395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002190 -0.000087608 -0.000028759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029802 -0.000045548 -0.000010498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000090788 -0.000035073 -0.000039725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000047426 0.000000725 -0.000027591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000025731 0.000028799 -0.000032177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001896 -0.000010180 -0.000050968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004027 -0.000013478 0.000005087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000066041 -0.000017483 -0.000031249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000025548 0.000018528 -0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006783 0.000001755 -0.000053796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000012175 0.000068581 -0.000030352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000031802 0.000008995 -0.000006480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000021829 0.000019583 -0.000026242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014241 0.000025788 -0.000021799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005202 0.000052744 -0.000066961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000255 0.000022329 -0.000032917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000038379 -0.000062756 0.000033935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008694 0.000006654 0.000005227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000021477 0.000005398 -0.000011878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008911 0.000019606 0.000021818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000012234 0.000030543 0.000013317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000015394 0.000008215 0.000002981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000009242 0.000014986 0.000030971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000058484 -0.000014241 0.000019478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000022169 -0.000048360 0.000004792</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.62813827"
                        y3="-0.78502937"
                        z3="-0.00267091"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.38030201"
                        y3="-1.65682611"
                        z3="0.23798161"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.48586791"
                        y3="4.12566131"
                        z3="-1.37253763"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50576724"
                        y3="-0.28526079"
                        z3="1.0912767"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.03652528"
                        y3="-2.12558337"
                        z3="-0.46581828"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.97889793"
                        y3="-0.29521511"
                        z3="0.65826793"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.52211769"
                        y3="-2.12209105"
                        z3="-0.87324817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2444942"
                        y3="-0.44437298"
                        z3="0.05593331"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01426133"
                        y3="1.02947878"
                        z3="0.13518337"/>
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                        id="a11"
                        x3="-5.81741036"
                        y3="-1.75494311"
                        z3="-0.07733818"/>
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                        id="a12"
                        x3="0.73427789"
                        y3="-1.40555186"
                        z3="-0.12838238"/>
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                        id="a13"
                        x3="1.06575005"
                        y3="1.60683976"
                        z3="0.89797241"/>
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                        id="a14"
                        x3="2.19553274"
                        y3="-1.26390572"
                        z3="-0.23463939"/>
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                        id="a15"
                        x3="-0.82180316"
                        y3="1.89285144"
                        z3="-0.62132297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9831839"
                        y3="-0.40598841"
                        z3="0.59143826"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25143224"
                        y3="3.00812671"
                        z3="0.90011712"/>
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                        id="a18"
                        x3="-0.64675299"
                        y3="3.30180429"
                        z3="-0.61802229"/>
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                        id="a19"
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                        y3="-2.10429185"
                        z3="-1.14989011"/>
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                        x3="0.40493126"
                        y3="3.85816006"
                        z3="0.16659671"/>
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                        id="a21"
                        x3="4.39028155"
                        y3="-0.3607022"
                        z3="0.47768664"/>
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                        id="a22"
                        x3="4.3047733"
                        y3="-2.07451743"
                        z3="-1.25839227"/>
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                        id="a23"
                        x3="5.05915847"
                        y3="-1.19570795"
                        z3="-0.44469674"/>
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                        x3="-2.19971244"
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                        x3="-2.39068165"
                        y3="-0.93036817"
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                        x3="-1.87694792"
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                        x3="-1.42963802"
                        y3="-2.40131629"
                        z3="-1.34682098"/>
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                        x3="-4.61059005"
                        y3="0.01517045"
                        z3="1.51144222"/>
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                        id="a29"
                        x3="-4.12346264"
                        y3="0.45026062"
                        z3="-0.16768073"/>
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                        id="a30"
                        x3="-3.64215233"
                        y3="-1.47648032"
                        z3="-1.78271951"/>
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                        id="a31"
                        x3="-3.8206988"
                        y3="-3.15167826"
                        z3="-1.1466677"/>
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                        id="a32"
                        x3="-6.4121006"
                        y3="-1.45056398"
                        z3="0.802633"/>
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                        id="a33"
                        x3="-6.07525263"
                        y3="-2.8022158"
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                        id="a34"
                        x3="-6.12772109"
                        y3="-1.11537253"
                        z3="-0.94293306"/>
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                        id="a35"
                        x3="0.39088906"
                        y3="-2.43743693"
                        z3="-0.27195024"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.61368365"
                        y3="1.4369881"
                        z3="-1.2272362"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.0720029"
                        y3="3.43048043"
                        z3="1.48915866"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.32063152"
                        y3="-2.78209669"
                        z3="-1.78806316"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.56115533"
                        y3="4.94338925"
                        z3="0.1890976"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.95498897"
                        y3="0.31971696"
                        z3="1.1235514"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.8108134"
                        y3="-2.731471"
                        z3="-1.97481881"/>
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                        id="a42"
                        x3="6.15146679"
                        y3="-1.1649895"
                        z3="-0.52170669"/>
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                        id="a43"
                        x3="-2.21641247"
                        y3="3.7297316"
                        z3="-1.95614941"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.34748381"
                        y3="5.13139331"
                        z3="-1.39061323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2883999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208146</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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.18125"
                        y3="0.57272"
                        z3="1.93424"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.62814"
                        y3="-0.78503"
                        z3="-0.00267"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.3803"
                        y3="-1.65683"
                        z3="0.23798"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.48587"
                        y3="4.12566"
                        z3="-1.37254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50577"
                        y3="-0.28526"
                        z3="1.09128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.03653"
                        y3="-2.12558"
                        z3="-0.46582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9789"
                        y3="-0.29522"
                        z3="0.65827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.52212"
                        y3="-2.12209"
                        z3="-0.87325"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24449"
                        y3="-0.44437"
                        z3="0.05593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01426"
                        y3="1.02948"
                        z3="0.13518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.81741"
                        y3="-1.75494"
                        z3="-0.07734"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73428"
                        y3="-1.40555"
                        z3="-0.12838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.06575"
                        y3="1.60684"
                        z3="0.89797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.19553"
                        y3="-1.26391"
                        z3="-0.23464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8218"
                        y3="1.89285"
                        z3="-0.62132"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.98318"
                        y3="-0.40599"
                        z3="0.59144"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25143"
                        y3="3.00813"
                        z3="0.90012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.64675"
                        y3="3.3018"
                        z3="-0.61802"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.90084"
                        y3="-2.10429"
                        z3="-1.14989"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.40493"
                        y3="3.85816"
                        z3="0.1666"/>
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                        id="a21"
                        x3="4.39028"
                        y3="-0.3607"
                        z3="0.47769"/>
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                        id="a22"
                        x3="4.30477"
                        y3="-2.07452"
                        z3="-1.25839"/>
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                        id="a23"
                        x3="5.05916"
                        y3="-1.19571"
                        z3="-0.4447"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.19971"
                        y3="0.7377"
                        z3="1.36141"/>
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                        id="a25"
                        x3="-2.39068"
                        y3="-0.93037"
                        z3="1.99104"/>
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                        id="a26"
                        x3="-1.87695"
                        y3="-2.8965"
                        z3="0.32359"/>
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                        id="a27"
                        x3="-1.42964"
                        y3="-2.40132"
                        z3="-1.34682"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.61059"
                        y3="0.01517"
                        z3="1.51144"/>
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                        id="a29"
                        x3="-4.12346"
                        y3="0.45026"
                        z3="-0.16768"/>
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                        id="a30"
                        x3="-3.64215"
                        y3="-1.47648"
                        z3="-1.78272"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8207"
                        y3="-3.15168"
                        z3="-1.14667"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.4121"
                        y3="-1.45056"
                        z3="0.80263"/>
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                        id="a33"
                        x3="-6.07525"
                        y3="-2.80222"
                        z3="-0.3173"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.12772"
                        y3="-1.11537"
                        z3="-0.94293"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.39089"
                        y3="-2.43744"
                        z3="-0.27195"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.61368"
                        y3="1.43699"
                        z3="-1.22724"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.0720"
                        y3="3.43048"
                        z3="1.48916"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.32063"
                        y3="-2.7821"
                        z3="-1.78806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.56116"
                        y3="4.94339"
                        z3="0.1891"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.95499"
                        y3="0.31972"
                        z3="1.12355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.81081"
                        y3="-2.73147"
                        z3="-1.97482"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.15147"
                        y3="-1.16499"
                        z3="-0.52171"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.21641"
                        y3="3.72973"
                        z3="-1.95615"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.34748"
                        y3="5.13139"
                        z3="-1.39061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2883999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/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-18881.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=000208146-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">000208146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000498 0.000103 0.034471 0.011418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.917057e-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">2006.0188196967</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.181245"
                                 y3="0.572721"
                                 z3="1.934238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.628138"
                                 y3="-0.785029"
                                 z3="-0.002671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.380302"
                                 y3="-1.656826"
                                 z3="0.237982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.485868"
                                 y3="4.125661"
                                 z3="-1.372538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.505767"
                                 y3="-0.285261"
                                 z3="1.091277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.036525"
                                 y3="-2.125583"
                                 z3="-0.465818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.978898"
                                 y3="-0.295215"
                                 z3="0.658268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.522118"
                                 y3="-2.122091"
                                 z3="-0.873248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.244494"
                                 y3="-0.444373"
                                 z3="0.055933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.014261"
                                 y3="1.029479"
                                 z3="0.135183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.81741"
                                 y3="-1.754943"
                                 z3="-0.077338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.734278"
                                 y3="-1.405552"
                                 z3="-0.128382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.06575"
                                 y3="1.60684"
                                 z3="0.897972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.195533"
                                 y3="-1.263906"
                                 z3="-0.234639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.821803"
                                 y3="1.892851"
                                 z3="-0.621323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.983184"
                                 y3="-0.405988"
                                 z3="0.591438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.251432"
                                 y3="3.008127"
                                 z3="0.900117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.646753"
                                 y3="3.301804"
                                 z3="-0.618022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.900841"
                                 y3="-2.104292"
                                 z3="-1.14989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.404931"
                                 y3="3.85816"
                                 z3="0.166597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.390282"
                                 y3="-0.360702"
                                 z3="0.477687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.304773"
                                 y3="-2.074517"
                                 z3="-1.258392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.059158"
                                 y3="-1.195708"
                                 z3="-0.444697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.199712"
                                 y3="0.737696"
                                 z3="1.36141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.390682"
                                 y3="-0.930368"
                                 z3="1.991044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.876948"
                                 y3="-2.896498"
                                 z3="0.323589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.429638"
                                 y3="-2.401316"
                                 z3="-1.346821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.61059"
                                 y3="0.01517"
                                 z3="1.511442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.123463"
                                 y3="0.450261"
                                 z3="-0.167681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.642152"
                                 y3="-1.47648"
                                 z3="-1.78272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.820699"
                                 y3="-3.151678"
                                 z3="-1.146668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.412101"
                                 y3="-1.450564"
                                 z3="0.802633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.075253"
                                 y3="-2.802216"
                                 z3="-0.317299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.127721"
                                 y3="-1.115373"
                                 z3="-0.942933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.390889"
                                 y3="-2.437437"
                                 z3="-0.27195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.613684"
                                 y3="1.436988"
                                 z3="-1.227236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.072003"
                                 y3="3.43048"
                                 z3="1.489159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.320632"
                                 y3="-2.782097"
                                 z3="-1.788063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.561155"
                                 y3="4.943389"
                                 z3="0.189098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.954989"
                                 y3="0.319717"
                                 z3="1.123551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.810813"
                                 y3="-2.731471"
                                 z3="-1.974819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.151467"
                                 y3="-1.16499"
                                 z3="-0.521707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.216412"
                                 y3="3.729732"
                                 z3="-1.956149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.347484"
                                 y3="5.131393"
                                 z3="-1.390613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.484027 0.000000 7.134568 2.896955 0.000000 6.083245 5.100162 6.663984 0.000000 4.838884 1.488866 2.474507 5.154300 0.000000 5.552540 1.475930 2.491658 6.340616 2.455915 0.000000 6.350494 2.490548 1.480456 5.466582 1.535484 2.895968 0.000000 6.904516 2.476449 1.479116 6.590145 2.875113 1.540454 2.427275 0.000000 3.232139 1.426167 4.313710 4.946388 2.492109 2.511985 3.785608 3.797491 0.000000 2.853252 2.451309 5.151600 3.756322 2.998866 3.810688 4.239546 4.843068 1.498491 0.000000 8.569886 4.300733 1.474562 7.417635 3.806915 3.818819 2.460091 2.456957 5.726495 6.465799 0.000000 3.203386 2.445784 5.133838 6.088620 3.638751 2.882648 4.905680 4.380087 1.384136 2.552894 6.561196 0.000000 1.840538 3.713385 6.383305 4.243870 4.046375 5.041331 5.396642 6.171765 2.575508 1.421556 7.722092 3.199653 0.000000 2.842082 3.860517 6.604496 6.625327 4.981769 4.325072 6.313418 5.816858 2.590328 3.186586 8.029515 1.471944 3.286396 0.000000 4.158357 2.864253 5.099169 2.447600 3.242361 4.200898 4.048732 4.845093 2.500915 1.420111 6.209542 3.680196 2.439860 4.383943 0.000000 1.845017 4.664861 7.477329 6.660741 5.512984 5.410386 6.963284 6.885439 3.272024 3.329150 8.928460 2.564146 2.796783 1.427873 4.607969 0.000000 2.804489 4.847162 7.342795 3.729163 4.999949 6.247513 6.190873 7.228467 3.856190 2.455761 8.579673 4.561340 1.413537 4.519874 2.803020 3.840629 0.000000 4.686096 4.247820 6.265791 1.397193 4.386875 5.604566 5.066621 6.144225 3.827515 2.483489 7.252498 4.930131 2.846719 5.391779 1.419789 5.327941 2.448285 0.000000 4.146814 4.854711 7.425729 7.622670 6.128875 4.984575 7.339823 6.428938 3.755326 4.450200 8.790922 2.495138 4.618853 1.428773 5.487678 2.433771 5.749774 6.488003 0.000000 4.132064 5.071610 7.301960 2.452675 5.147342 6.493523 6.058896 7.229550 4.352676 2.855704 8.383553 5.282248 2.457648 5.440846 2.447066 5.001084 1.406119 1.425201 6.596479 0.000000 2.805827 6.052452 8.869078 7.621019 6.923704 6.731185 8.371384 8.217882 4.654678 4.604288 10.317409 3.850376 3.885920 2.477924 5.783784 1.412415 4.623833 6.323468 2.812036 5.811936 0.000000 4.659413 6.199923 8.822932 8.484501 7.423331 6.390840 8.686697 7.836506 5.008058 5.475887 10.195862 3.804323 5.356637 2.480737 6.513651 2.820010 6.309938 7.337064 1.408433 7.241272 2.440992 0.000000 4.131471 6.714460 9.475341 8.486178 7.772787 7.156384 9.149529 8.641767 5.379950 5.544250 10.897129 4.341506 5.060073 2.872129 6.645005 2.450898 5.829196 7.267398 2.445640 6.897615 1.412594 1.415451 0.000000 4.421327 2.122759 3.427944 4.411616 1.101400 3.400553 2.174124 3.862750 2.631432 2.547635 4.622876 3.926995 3.410781 5.086449 2.676611 5.363141 4.156687 3.592281 6.356034 4.236631 6.739100 7.555146 7.726012 0.000000 4.813005 2.139508 2.749465 6.139691 1.113098 2.755020 2.168442 3.302199 2.930353 3.615103 4.086636 3.805672 4.424834 5.108648 4.154083 5.577841 5.474199 5.268756 6.264486 5.837299 6.971100 7.529743 7.842408 1.793139 0.000000 5.576612 2.150966 2.794798 7.234674 2.793442 1.114871 3.361083 2.176858 2.957949 4.361819 4.122030 3.040674 5.410124 4.422904 4.994402 5.467656 6.706992 6.388972 5.062213 7.131411 6.762557 6.433661 7.182793 3.793233 2.628687 0.000000 5.713906 2.111522 3.431076 6.527270 3.402949 1.104765 3.867140 2.163495 2.683638 4.006437 4.613234 2.675569 5.227941 3.958853 4.397236 5.216434 6.441967 5.802554 4.345118 6.696052 6.431516 5.744396 6.661215 4.216743 3.772086 1.798767 0.000000 6.827785 3.439168 2.114309 5.914166 2.167274 3.888212 1.106020 3.382219 4.625201 4.930736 2.667196 5.768456 5.927107 7.141999 4.735956 7.660887 6.610205 5.572126 8.245993 6.460080 9.067835 9.566738 9.939655 2.521287 2.460092 4.166726 4.911978 0.000000 6.646984 2.789232 2.161098 4.681576 2.177822 3.328538 1.121974 2.734307 3.987076 4.189031 2.782183 5.200311 5.422289 6.547714 3.631503 7.198184 6.047509 4.519028 7.538655 5.677312 8.576597 8.865626 9.333085 2.474178 3.093341 4.060661 4.096164 1.801680 0.000000 7.206036 2.775416 2.158848 6.016793 3.312134 2.175685 2.732619 1.121767 3.998746 4.829859 2.778060 4.679210 6.233563 6.043204 4.544844 7.118824 7.159363 5.758553 6.603437 6.974031 8.418693 7.986625 8.808061 4.107160 4.013192 3.093369 2.437324 3.743581 2.559754 0.000000 7.706261 3.423022 2.113053 7.646052 3.867013 2.167880 3.382632 1.106327 4.643812 5.816540 2.661051 4.983340 7.120494 6.371070 5.892083 7.540070 8.237660 7.211160 6.802656 8.289659 8.823168 8.197320 9.119783 4.903599 4.101756 2.450498 2.514016 4.209323 3.744869 1.800758 0.000000 8.900551 4.896708 2.118863 7.751995 4.086648 4.605462 2.697434 3.407569 6.293597 6.920566 1.104832 7.206910 8.079299 8.671917 6.667646 9.455534 8.866745 7.605426 9.537851 8.663661 10.862084 10.931081 11.541688 4.779638 4.225486 4.784122 5.508994 2.428215 3.129298 3.789108 3.661820 0.000000 9.199423 4.893349 2.119697 8.376841 4.589159 4.097708 3.410497 2.700027 6.300514 7.208939 1.104919 6.953853 8.480011 8.413033 7.052292 9.413979 9.429873 8.174234 9.041602 9.305243 10.775918 10.447973 11.250431 5.510795 4.733743 4.247987 4.775183 3.664314 3.796113 3.134488 2.427548 1.787366 0.000000 8.953585 4.608630 2.177431 7.014257 4.236230 4.240996 2.802489 2.794191 6.005026 6.594442 1.120088 6.916265 7.908565 8.354657 6.107832 9.266397 8.651704 7.046845 9.084917 8.285085 10.640304 10.481241 11.198257 4.916616 4.754777 4.779702 4.887613 3.098995 2.658811 2.648338 3.083893 1.800063 1.799892 0.000000 4.139286 2.622867 4.861445 6.914316 3.857572 2.455031 4.954741 3.971477 2.117433 3.510999 6.248732 1.096957 4.263840 2.152976 4.510441 3.404735 5.636350 5.842547 2.679855 6.310869 4.568362 4.052563 4.833681 4.411411 3.889670 2.389244 2.114467 5.848979 5.359948 4.412628 4.360361 6.957681 6.476582 6.685084 0.000000 5.014316 2.537150 4.401446 2.695628 3.022823 3.667487 3.485669 4.053945 2.657202 2.161586 5.402037 3.847134 3.424139 4.773909 1.096365 5.275920 3.899102 2.187152 5.738256 3.446687 6.495080 6.881844 7.215974 2.744727 4.070065 4.610148 3.844574 4.301554 2.897461 3.593263 5.092471 5.956772 6.221289 5.193448 4.465653 0.000000 2.894273 5.804060 8.311340 4.618553 5.909401 7.181349 7.154340 8.228378 4.736537 3.439820 9.570024 5.271921 2.165112 5.002399 3.897762 4.044087 1.094847 3.442151 6.187508 2.170532 4.557472 6.545173 5.836481 5.051233 6.259748 7.548736 7.369811 7.504791 7.071819 8.211883 9.219345 9.812030 10.415737 9.685831 6.352960 4.993706 0.000000 5.012959 4.771655 7.090389 7.898052 6.149709 4.600452 7.200916 5.950649 3.930031 4.852456 8.379102 2.676927 5.296440 2.175702 5.752505 3.427374 6.472727 6.869368 1.096963 7.182174 3.908993 2.172104 3.438137 6.537709 6.317201 4.700196 3.795288 8.170268 7.389191 6.104053 6.185784 9.205722 8.523757 8.652565 2.478164 5.796037 7.028379 0.000000 4.977243 6.135516 8.245194 2.701424 6.128517 7.559578 6.948034 8.229381 5.449292 3.952302 9.253363 6.359231 3.448141 6.432826 3.446032 5.885910 2.174228 2.192096 7.545650 1.096647 6.548197 8.084609 7.636900 5.165710 6.816258 8.211350 7.763182 7.265183 6.500857 7.922788 9.301345 9.480789 10.212382 9.095667 7.397172 4.362428 2.502342 8.166276 0.000000 2.900841 6.769520 9.583246 7.886717 7.485314 7.575411 8.967105 9.044942 5.362673 5.088362 11.035893 4.728455 4.102896 3.459355 6.236238 2.167442 4.581900 6.580686 3.906901 5.842890 1.094991 3.439301 2.183292 7.170846 7.501609 7.593375 7.366832 9.578283 9.170748 9.251139 9.706553 11.508589 11.553733 11.364695 5.511835 7.065547 4.257009 5.003857 6.446497 0.000000 5.754393 7.009857 9.514617 9.329051 8.301640 7.037771 9.493551 8.427487 5.908545 6.450098 10.840349 4.667497 6.410879 3.467227 7.412332 3.915836 7.340125 8.247808 2.172983 8.211011 3.436885 1.095871 2.182090 8.503705 8.416268 7.073617 6.280654 10.414456 9.654556 8.547779 8.681325 11.632229 11.011758 11.105318 4.745729 7.694744 7.580888 2.497687 9.035796 4.350912 0.000000 4.981362 7.806153 10.570581 9.329726 8.850048 8.244336 10.235875 9.727172 6.462296 6.550763 11.991644 5.436774 5.963476 3.967569 7.614907 3.442847 6.591421 8.134944 3.441435 7.663451 2.178862 2.186372 1.095451 8.769751 8.907147 8.256397 7.725443 11.015822 10.407140 9.879380 10.187325 12.636403 12.337543 12.286511 5.904723 8.219832 6.465598 4.346722 8.310784 2.518489 2.522449 0.000000 6.666425 4.954312 6.205775 1.015409 5.048832 6.044680 5.112899 6.092731 5.035880 4.079331 6.824865 6.198261 4.839965 6.882244 2.664738 7.115489 4.550265 2.106546 7.802062 3.375498 8.142703 8.757969 8.915064 4.467522 6.109602 7.015651 6.211284 5.617317 4.194090 5.400690 7.112159 7.214579 7.761625 6.308723 6.904239 2.480175 5.509102 7.938321 3.713479 8.517144 9.546171 9.799864 0.000000 6.654927 6.083519 7.611191 1.015369 6.069723 7.348042 6.369484 7.590107 5.865002 4.583460 8.314238 6.975572 4.846008 7.401966 3.369911 7.303821 4.063258 2.106019 8.394126 2.667768 8.159388 9.159183 9.053840 5.253998 7.019175 8.225926 7.533284 6.726479 5.578048 7.005943 8.647865 8.589693 9.297632 7.878653 7.846052 3.707584 4.783208 8.731344 2.484700 8.318318 10.004526 9.830244 1.743422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21N3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.331318"
                                 y3="0.487365"
                                 z3="1.758956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.630019"
                                 y3="-0.718165"
                                 z3="0.038199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.429415"
                                 y3="-1.357801"
                                 z3="0.42108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.17191"
                                 y3="4.051101"
                                 z3="-1.709911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.431592"
                                 y3="-0.072631"
                                 z3="1.114065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.151239"
                                 y3="-2.054712"
                                 z3="-0.308706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.915028"
                                 y3="-0.002996"
                                 z3="0.723834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.645255"
                                 y3="-1.968845"
                                 z3="-0.674138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.223854"
                                 y3="-0.480222"
                                 z3="0.032228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.145286"
                                 y3="0.971486"
                                 z3="-0.009641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.87953"
                                 y3="-1.36975"
                                 z3="0.153954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.674767"
                                 y3="-1.524103"
                                 z3="-0.104243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.261228"
                                 y3="1.522759"
                                 z3="0.677085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.138145"
                                 y3="-1.502278"
                                 z3="-0.261301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.64957"
                                 y3="1.836821"
                                 z3="-0.807209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.013889"
                                 y3="-0.647259"
                                 z3="0.474115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.549625"
                                 y3="2.902096"
                                 z3="0.565982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.371168"
                                 y3="3.224675"
                                 z3="-0.917459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.748803"
                                 y3="-2.460008"
                                 z3="-1.128044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.744147"
                                 y3="3.756683"
                                 z3="-0.207361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.415938"
                                 y3="-0.717689"
                                 z3="0.318515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.146729"
                                 y3="-2.545226"
                                 z3="-1.277128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.990443"
                                 y3="-1.667834"
                                 z3="-0.554749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.042186"
                                 y3="0.941455"
                                 z3="1.295929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.334512"
                                 y3="-0.655425"
                                 z3="2.057419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.02275"
                                 y3="-2.774241"
                                 z3="0.533142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.595936"
                                 y3="-2.440967"
                                 z3="-1.182177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.493426"
                                 y3="0.417514"
                                 z3="1.56758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.031643"
                                 y3="0.687362"
                                 z3="-0.152882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.747554"
                                 y3="-1.385901"
                                 z3="-1.627066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.027809"
                                 y3="-2.990337"
                                 z3="-0.858971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.4206"
                                 y3="-0.956017"
                                 z3="1.023851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.221671"
                                 y3="-2.409418"
                                 z3="0.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.17047"
                                 y3="-0.775066"
                                 z3="-0.749541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.251697"
                                 y3="-2.534752"
                                 z3="-0.158251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.492588"
                                 y3="1.39837"
                                 z3="-1.354108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.418209"
                                 y3="3.303785"
                                 z3="1.097863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.099339"
                                 y3="-3.137636"
                                 z3="-1.695796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.98057"
                                 y3="4.825529"
                                 z3="-0.272978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.050399"
                                 y3="-0.035707"
                                 z3="0.894158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.578895"
                                 y3="-3.290538"
                                 z3="-1.954384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.078881"
                                 y3="-1.726074"
                                 z3="-0.663941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.948634"
                                 y3="3.669251"
                                 z3="-2.240897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.960475"
                                 y3="5.039222"
                                 z3="-1.809341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a43" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.2883999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,22,23,19,21,20,17,7,8,5,6,12,15,14,18,10,9,16,13,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44SNNNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s9;s3;s9;s1s10;s12;s10;s1s14;s13;s4s15;s14;s17s18;s16;s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s15;s17;s19;s20;s21;s22;s23;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3295185 0.1667786 0.1259811</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 85623 LenC2= 14774 LenP2D= 45951.</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= 280 RedAO= T EigKep= 4.38D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 270 270 270 270 270 MxSgAt= 44 MxSgA2= 44.</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">-1297.27014798510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.36669778468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096549799578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.56825547659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201557691910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.56833106044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075583853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61000478266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041673722218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61207993353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002075150870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61221971484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139781308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61226375272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044037887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61227003771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006284989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61251210881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242071093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61251952751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007418708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61251717365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002353864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252007004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002896394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252013864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252014079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252014096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252014099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1297.61252014099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1297.61252014</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">1.291880744937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.048942841083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.453430756308e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257662 IEndB=      257662 NGot=   402653184 MDV=   402490843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402490843 LenY=   402412002</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652460 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 7.89D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.01D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.80D-01 6.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.57D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 7.30D-08 2.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.02D-11 3.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.41D-15 4.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 629 with 135 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 259.48 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">336.166 -34.896 272.181 9.801 13.843 170.094</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">598.173 -82.065 516.084 43.862 37.981 336.061</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">PT7668.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T13:32:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-88.07094 -14.00923 -14.00836 -13.99201 -9.95045 -9.93770 -9.92513 -9.92251 -9.92211 -9.92075 -9.92038 -9.91876 -9.91542 -9.91341 -9.91176 -9.90248 -9.89999 -9.89829 -9.89778 -9.89740 -9.89650 -9.89548 -9.88740 -7.67233 -5.69563 -5.69098 -5.68101 -0.86962 -0.84097 -0.83245 -0.78063 -0.76494 -0.71416 -0.70432 -0.69694 -0.68163 -0.66371 -0.66201 -0.63515 -0.60823 -0.59230 -0.57845 -0.56266 -0.54397 -0.53463 -0.51658 -0.51013 -0.48687 -0.47588 -0.46974 -0.44881 -0.43429 -0.41963 -0.41659 -0.41389 -0.41243 -0.40347 -0.39907 -0.38799 -0.38674 -0.38180 -0.37260 -0.36698 -0.35840 -0.35125 -0.34303 -0.33999 -0.33696 -0.32906 -0.32625 -0.31140 -0.30935 -0.30357 -0.30000 -0.29971 -0.29222 -0.28788 -0.26583 -0.25425 -0.22574 -0.22218 -0.20923 -0.18784 -0.16778 -0.16565 -0.15904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.05840 -0.03245 -0.02856 -0.01726 0.02172 0.04079 0.04794 0.06120 0.06998 0.08355 0.08880 0.09837 0.10253 0.10989 0.11504 0.12170 0.12367 0.12706 0.13297 0.13489 0.13861 0.14276 0.14726 0.15005 0.15286 0.15457 0.16571 0.16691 0.17336 0.17639 0.18624 0.18854 0.19037 0.19561 0.19849 0.20329 0.21229 0.21368 0.22228 0.22632 0.23151 0.23474 0.23898 0.25360 0.25979 0.26146 0.26589 0.27607 0.28326 0.28407 0.29072 0.30242 0.30423 0.30834 0.32072 0.32436 0.33112 0.33642 0.34146 0.34295 0.34547 0.34944 0.35392 0.36186 0.36464 0.36992 0.37085 0.37535 0.38126 0.38661 0.38760 0.39421 0.39647 0.40425 0.40566 0.41081 0.41882 0.42184 0.42541 0.42839 0.43575 0.43796 0.44423 0.45413 0.45504 0.46506 0.47494 0.47918 0.49078 0.49763 0.51331 0.52556 0.52870 0.53555 0.54702 0.56123 0.56459 0.57329 0.59126 0.59834 0.60540 0.61238 0.61891 0.62340 0.63418 0.64222 0.65036 0.65934 0.67350 0.69339 0.69851 0.72208 0.73477 0.75439 0.76692 0.77033 0.79545 0.81316 0.82113 0.83294 0.84040 0.85614 0.89079 0.89893 0.90858 0.91401 0.92757 0.93196 0.93672 0.94534 0.95887 0.96762 0.97814 0.99067 1.00493 1.01179 1.02653 1.03361 1.04563 1.05468 1.06896 1.07308 1.11272 1.11882 1.13007 1.13894 1.15024 1.15269 1.15672 1.17339 1.18007 1.18736 1.19957 1.22125 1.23043 1.24327 1.26504 1.29286 1.31915 1.33611 1.40204 1.44787 1.47897 1.48767 1.52118 1.52989 1.57956 5.16959 5.20996 5.27545 7.54114 22.28476 22.42716 22.50956 22.52735 22.57012 22.57342 22.57512 22.58409 22.59758 22.62636 22.63748 22.67173 22.68306 22.68941 22.70535 22.72093 22.77489 22.79477 22.81124 31.49412 31.52684 31.57677 191.80648</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.232104 -0.208017 -0.059914 -0.709632 -0.378799 -0.399892 -0.381932 -0.389523 0.360193 0.417180 -0.614701 -0.478615 -0.479744 0.486173 -0.588149 -0.367573 -0.195484 0.525773 -0.409439 -0.447097 -0.252220 -0.250993 -0.242465 0.239929 0.228526 0.211341 0.219972 0.212461 0.180209 0.181071 0.211656 0.225007 0.224348 0.185680 0.232947 0.261986 0.247566 0.234001 0.221085 0.250379 0.224599 0.227603 0.306608 0.305794</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.232104 -0.208017 -0.059914 -0.097230 0.089655 0.031420 0.010738 0.003203 0.360193 0.417180 0.020334 -0.245669 -0.479744 0.486173 -0.326163 -0.367573 0.052082 0.525773 -0.175438 -0.226012 -0.001841 -0.026394 -0.014862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50745131e+00 7.33895732e-01 -1.19808343e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36165751e+02 -3.48956610e+01 2.72180803e+02 9.80075457e+00 1.38432356e+01 1.70093783e+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">-9.5180 -6.1364 -5.3621 -0.0017 -0.0013 -0.0010 30.0041 40.7265 59.8214</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">29.9709 40.6916 59.8147 67.3302 86.2554 111.9457 131.2722 157.4944 184.2736 206.7454 215.1679 231.5705 255.7752 280.6360 287.6309 294.3959 315.6149 325.0228 342.4623 354.7780 362.8387 369.6499 386.6638 394.8957 408.3230 428.4631 450.5956 477.6102 482.5249 496.8154 527.3468 562.6417 576.5060 590.8632 635.7600 650.9478 671.4199 674.6930 700.4157 738.0926 740.0719 754.9207 756.9232 807.5798 815.7430 822.3232 850.0537 864.1511 886.6220 895.8954 936.1840 938.9280 943.6490 947.5652 981.2297 1004.1063 1013.8438 1027.6392 1032.2041 1044.5447 1047.4311 1053.9075 1071.6108 1078.4848 1115.1839 1123.2572 1131.1335 1146.7419 1149.1249 1159.2540 1168.5921 1196.2414 1213.3717 1225.1133 1239.1061 1250.1785 1253.7298 1286.9783 1290.7883 1311.7007 1339.3943 1340.9129 1351.9049 1362.4851 1368.6060 1373.5909 1379.0398 1392.7735 1415.2248 1430.5246 1431.1765 1454.3691 1455.5164 1460.8383 1462.0829 1465.2855 1473.4594 1478.3686 1480.1529 1558.0831 1572.8620 1593.1309 1606.3887 1617.5027 1641.8923 2831.8698 2839.2048 2861.6263 2911.8470 2932.2410 3018.9672 3026.4105 3032.0258 3045.2442 3077.1039 3082.3576 3114.7675 3118.3677 3123.5790 3127.1752 3132.3232 3145.9994 3154.2724 3163.3381 3568.1502 3708.8709</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">4.6129 4.8880 3.8185 3.3379 3.8990 4.4071 3.8860 4.4080 5.2851 2.7293 3.1263 1.2730 4.5783 3.5749 3.2660 3.1244 3.8407 2.6018 3.0023 1.4763 2.8040 1.0481 3.8363 3.6181 3.2990 3.9067 3.5705 3.2649 3.2339 4.0220 3.7048 3.9498 4.8563 3.4645 5.5441 4.2518 4.1262 4.2020 4.8107 3.6170 3.4409 2.5784 1.5549 2.6661 1.4835 2.0555 1.6370 1.7918 2.5753 1.6551 2.1954 2.5886 1.4317 1.4239 1.3292 2.6548 4.0231 3.5685 1.9969 2.2940 1.7790 1.9567 1.6428 1.7608 1.7197 1.6732 1.9377 1.6412 2.3201 2.4725 1.0640 1.1214 1.7298 2.0693 1.7508 1.9146 1.4664 1.6037 1.4653 2.3582 1.7133 1.3074 1.5115 2.7855 2.0886 1.5148 2.5967 3.2645 2.3300 1.4983 1.8365 1.0791 1.0933 1.1021 2.3775 1.1147 1.1167 3.2411 1.0584 6.2029 7.3187 6.5209 6.5511 5.0527 1.2291 1.0711 1.0669 1.0592 1.0680 1.0702 1.0728 1.0879 1.0895 1.0913 1.1010 1.0909 1.0864 1.0858 1.0885 1.0902 1.0884 1.0940 1.0959 1.1005 1.0448 1.1040</array>
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                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a27" order="S"/>
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                  <bond atomRefs2="a8 a31" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
