<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="3.41365"
                        y3="1.17366"
                        z3="1.64025"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.78727"
                        y3="0.32518"
                        z3="-0.29773"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.86115"
                        y3="-0.60292"
                        z3="0.48274"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.98864"
                        y3="0.40645"
                        z3="-1.2047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44883"
                        y3="0.75302"
                        z3="-1.0396"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.57199"
                        y3="-1.0562"
                        z3="0.2467"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64593"
                        y3="0.77507"
                        z3="-0.06954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62725"
                        y3="-1.04231"
                        z3="1.21607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37599"
                        y3="1.8834"
                        z3="-1.47267"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17305"
                        y3="-0.38445"
                        z3="-0.67034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30763"
                        y3="2.82192"
                        z3="-0.26369"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.04712"
                        y3="-0.63217"
                        z3="1.40396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8622"
                        y3="-0.10251"
                        z3="0.51342"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50675"
                        y3="2.70131"
                        z3="0.65951"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.60605"
                        y3="-1.47984"
                        z3="-1.44441"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.3244"
                        y3="-0.38023"
                        z3="0.63782"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.94606"
                        y3="-0.88851"
                        z3="0.92703"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68262"
                        y3="-2.26829"
                        z3="-1.03831"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.35443"
                        y3="-1.97638"
                        z3="0.15406"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.27081"
                        y3="0.52821"
                        z3="1.13367"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.58575"
                        y3="-1.07434"
                        z3="-0.55394"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.46976"
                        y3="0.73499"
                        z3="0.44445"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.78305"
                        y3="-0.86131"
                        z3="-1.23992"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.72858"
                        y3="0.04202"
                        z3="-0.74155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7314"
                        y3="-0.03187"
                        z3="-2.21556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.68267"
                        y3="0.09238"
                        z3="-1.90339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.28922"
                        y3="1.77711"
                        z3="-1.43762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.47796"
                        y3="-1.36214"
                        z3="0.81487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.40532"
                        y3="-1.81244"
                        z3="-0.55027"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.47186"
                        y3="1.53495"
                        z3="0.72313"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.56287"
                        y3="1.07487"
                        z3="-0.62254"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.79522"
                        y3="-2.07063"
                        z3="1.59992"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.38746"
                        y3="-0.39351"
                        z3="2.08772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.70607"
                        y3="2.28002"
                        z3="-2.26194"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.39391"
                        y3="1.90295"
                        z3="-1.91127"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.22859"
                        y3="3.86817"
                        z3="-0.62502"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.36935"
                        y3="2.62946"
                        z3="0.30655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.95018"
                        y3="0.07679"
                        z3="2.25614"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.10432"
                        y3="-1.65317"
                        z3="1.85197"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.46291"
                        y3="2.74188"
                        z3="0.10734"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.52751"
                        y3="3.52578"
                        z3="1.40049"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.09059"
                        y3="-1.72093"
                        z3="-2.37361"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.47593"
                        y3="-0.65174"
                        z3="1.85215"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.99989"
                        y3="-3.11189"
                        z3="-1.64924"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.19351"
                        y3="-2.59064"
                        z3="0.47435"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.07801"
                        y3="1.07433"
                        z3="2.05427"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.83982"
                        y3="-1.76996"
                        z3="-0.94165"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.20274"
                        y3="1.43894"
                        z3="0.8340"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.98148"
                        y3="-1.40052"
                        z3="-2.16437"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.66173"
                        y3="0.20416"
                        z3="-1.27583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <formula concise="C21H26N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.3030999999998</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/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-5125.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=000210787.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">000210787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 14 14 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 2 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 14 4 5 6 7 8 12 9 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 13 15 14 36 37 16 38 39 17 40 41 18 42 20 21 19 43 19 44 45 22 46 23 47 24 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7605 1.8178 1.5075 1.5038 1.5003 1.5001 1.5011 1.502 1.5502 1.5211 1.1314 1.541 1.1123 1.1103 1.5421 1.1123 1.1112 1.1118 1.112 1.1104 1.1127 1.532 1.1086 1.1086 1.3985 1.4095 1.5181 1.1097 1.1147 1.5106 1.1128 1.1164 1.4013 1.1049 1.1087 1.3948 1.0896 1.4024 1.4037 1.3956 1.0921 1.3994 1.0888 1.0881 1.3983 1.0876 1.3962 1.0912 1.3978 1.0884 1.3994 1.0884 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 11 11 34 4 4 13 9 9 9 14 14 36 3 3 3 16 16 38 1 1 10 1 1 1 11 11 40 10 10 18 12 12 20 13 13 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 2 2 3 3 3 4 4 4 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">14 5 6 6 8 12 12 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 13 15 15 14 36 37 36 37 37 16 38 39 38 39 39 10 17 17 11 40 41 40 41 41 18 42 42 20 21 21 19 43 43 19 44 44 18 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">104.5253 110.0556 112.4769 108.8459 109.3185 110.9152 110.1027 110.7618 112.4044 109.6004 111.1942 105.7509 106.8257 109.3951 112.764 108.7304 109.5143 108.9151 107.4371 109.3538 108.7677 112.821 108.3487 109.8966 107.5378 109.2739 112.8194 108.2078 109.6929 109.3534 107.4218 109.5592 108.3976 112.901 109.0622 109.2735 107.5639 115.854 108.2357 108.3382 108.4025 110.022 105.4793 125.1863 116.7662 118.0458 113.3268 108.8927 109.6017 109.2187 109.8796 105.6277 110.6904 112.8617 107.7212 110.843 108.2241 106.2485 124.2195 114.5022 121.1932 110.7574 110.1707 105.3865 112.1304 111.231 106.887 121.0992 119.6687 119.2314 119.9551 120.3687 119.659 120.0049 120.2456 119.7494 120.0459 119.9662 119.9879 119.6074 120.1759 120.2159 120.0098 120.3245 119.6657 120.089 119.3161 120.5909 120.2428 119.7807 119.9764 120.1923 119.8699 119.9378 119.8066 120.1228 120.0706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="146">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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">14 14 13 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 15 15 4 4 13 13 9 9 9 36 36 36 37 37 37 3 3 38 38 39 39 1 1 10 10 10 10 42 42 12 12 21 21 12 12 20 20 13 13 43 43 15 15 44 44 16 16 46 46 16 16 47 47 20 20 48 48 21 21 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 2 2 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 4 4 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">13 13 14 14 14 4 4 4 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">10 17 11 40 41 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 16 38 39 16 38 39 11 34 35 11 34 35 11 34 35 13 15 13 15 13 15 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 1 17 1 17 18 42 18 42 1 40 41 1 40 41 1 40 41 20 21 20 21 20 21 19 43 19 43 19 44 19 44 22 46 22 46 23 47 23 47 18 45 18 45 17 45 17 45 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-59.7645 123.5647 75.9808 -48.6592 -163.6239 71.9254 -163.0105 -44.3803 -166.5281 -41.4639 77.1663 -175.4031 62.4706 -56.5699 60.9102 -61.2161 179.7434 177.1969 59.0493 -60.1777 -60.5699 -178.7175 62.0555 60.0731 -62.2325 179.0593 -178.3346 59.3599 -59.3484 -59.9355 -178.8455 62.0935 177.9826 59.0727 -59.9884 66.7639 -58.1262 -175.0956 -172.1047 63.0052 -53.9643 41.3278 -80.6107 165.4829 -84.4174 153.6441 39.7377 159.9921 38.0535 -75.8528 -64.4982 115.9888 60.3287 -119.1843 175.2536 -4.2593 -60.779 63.3831 -179.0515 63.2759 -172.5621 -54.9967 -179.4975 -55.3355 62.2299 60.3524 178.8508 -63.8226 178.7616 -62.74 54.5865 -64.0017 54.4967 171.8232 79.1091 -159.1238 -44.0291 -159.0412 -37.2741 77.8207 -44.1683 77.5988 -167.3065 3.5943 -179.9473 -176.8984 -0.44 -179.9036 -0.2144 0.5474 -179.7634 -74.6626 48.8566 168.4876 163.7528 -72.728 46.903 48.3224 171.8416 -68.5274 -133.7656 47.7495 -7.7387 173.7764 108.401 -70.084 176.6912 -3.4817 -0.0908 179.7363 -0.1234 179.8299 -179.8138 0.1394 -178.2475 1.7105 0.2482 -179.7938 178.4124 -2.3151 -0.077 179.1955 0.5259 -179.7884 -179.302 0.3837 -0.4198 179.8946 179.6269 -0.0587 -0.1982 179.8409 179.8436 -0.1174 -0.1455 179.9232 -179.4086 0.66 -0.0244 179.9858 179.9364 -0.0533 0.1965 -179.8138 -179.8722 0.1175</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20100 NPrTT= 100262 LenC2= 16951 LenP2D= 52203.</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= 300 RedAO= T EigKep= 5.78D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 10 out of a maximum of 300</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="144">0.00151 0.00475 0.00489 0.00647 0.00705 0.00764 0.00856 0.01001 0.01105 0.01388 0.01484 0.01521 0.01847 0.01947 0.02051 0.02056 0.02072 0.02082 0.02097 0.02103 0.02109 0.02110 0.02115 0.02117 0.02120 0.02120 0.02127 0.02136 0.02268 0.02504 0.03473 0.03599 0.04123 0.04419 0.04596 0.04618 0.04680 0.04851 0.04988 0.05313 0.05359 0.05583 0.05632 0.06033 0.06131 0.06330 0.06490 0.06692 0.07621 0.07707 0.08620 0.08767 0.08891 0.08900 0.08945 0.08978 0.09066 0.09591 0.09943 0.10398 0.11804 0.12632 0.12797 0.13416 0.13650 0.14500 0.15141 0.15865 0.15922 0.15967 0.15999 0.15999 0.16000 0.16001 0.16003 0.16044 0.16181 0.17012 0.18602 0.20199 0.20540 0.21964 0.21992 0.22004 0.22150 0.22427 0.22911 0.23280 0.23511 0.24014 0.24419 0.24704 0.27113 0.27298 0.27580 0.28269 0.29283 0.29584 0.29966 0.30293 0.30592 0.31158 0.31371 0.31764 0.31942 0.32071 0.32182 0.32317 0.32324 0.32351 0.32397 0.32414 0.32450 0.32468 0.32559 0.32672 0.32685 0.32751 0.32765 0.32854 0.33163 0.33224 0.33878 0.34652 0.34716 0.34870 0.34961 0.34998 0.35025 0.35060 0.35102 0.35311 0.41063 0.41430 0.41642 0.41657 0.44964 0.45201 0.45482 0.45760 0.45834 0.46003 0.46251 0.49153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.97477003D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089911 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000087 0.000012 0.004612 0.000899</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">-1.678378e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 14 4 5 6 7 8 12 9 10 25 7 26 27 8 28 29 30 31 32 33 11 34 35 13 15 14 36 37 16 38 39 17 40 41 18 42 20 21 19 43 19 44 45 22 46 23 47 24 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.843 1.8969 1.4965 1.4861 1.485 1.4812 1.4827 1.4803 1.5634 1.5361 1.1235 1.5361 1.1213 1.1037 1.5359 1.1024 1.1204 1.1204 1.1049 1.1065 1.1192 1.5451 1.1072 1.1078 1.4264 1.4208 1.535 1.1107 1.1052 1.5267 1.1208 1.1094 1.4175 1.1042 1.1047 1.4117 1.097 1.4164 1.4183 1.4116 1.0951 1.4119 1.0955 1.0956 1.4143 1.0976 1.4121 1.0958 1.4137 1.0962 1.4155 1.0964 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 4 4 5 7 7 8 2 2 2 9 9 10 2 2 2 7 7 26 2 2 2 8 8 28 3 3 3 5 5 30 3 3 3 6 6 32 4 4 4 11 11 34 4 4 13 9 9 9 14 14 36 3 3 3 16 16 38 1 1 10 1 1 1 11 11 40 10 10 18 12 12 20 13 13 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 2 2 3 3 3 4 4 4 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">14 5 6 6 8 12 12 9 10 25 10 25 25 7 26 27 26 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 34 35 34 35 35 13 15 15 14 36 37 36 37 37 16 38 39 38 39 39 10 17 17 11 40 41 40 41 41 18 42 42 20 21 21 19 43 43 19 44 44 18 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">101.5312 111.7557 113.7172 109.7042 109.9901 112.8094 112.7489 111.2811 113.0548 108.6684 113.1784 105.2426 104.7978 111.0354 111.1563 109.5693 108.8265 108.3913 107.7635 110.5417 109.0219 111.4725 108.8723 108.8277 108.036 110.5801 111.0809 108.9157 108.8324 109.3932 107.9867 110.6254 108.7746 111.651 109.186 108.363 108.182 116.2615 108.3738 107.7078 108.2485 109.8999 105.8545 125.5802 117.027 117.3927 114.968 108.2368 109.4857 107.519 108.9369 107.424 113.1722 112.0736 106.9139 109.1164 108.925 106.3507 124.2604 115.356 120.3383 115.0211 107.13 102.9225 111.9482 110.7883 108.4831 122.4074 118.2851 119.2988 120.5813 120.5417 118.8382 121.0984 118.6331 120.262 119.431 120.0737 120.4946 119.3029 119.9786 120.7108 120.7454 119.5089 119.7456 120.5673 118.258 121.1706 120.07 119.8907 120.0385 120.2632 119.8474 119.8893 119.5138 120.2258 120.26</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">14 14 13 13 13 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 2 2 2 10 10 10 25 25 25 2 2 9 9 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 4 4 15 15 4 4 13 13 9 9 9 36 36 36 37 37 37 3 3 38 38 39 39 1 1 10 10 10 10 42 42 12 12 21 21 12 12 20 20 13 13 43 43 15 15 44 44 16 16 46 46 16 16 47 47 20 20 48 48 21 21 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 2 2 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 4 4 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">13 13 14 14 14 4 4 4 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">10 17 11 40 41 9 10 25 9 10 25 7 26 27 7 26 27 8 28 29 8 28 29 5 30 31 5 30 31 6 32 33 6 32 33 16 38 39 16 38 39 11 34 35 11 34 35 11 34 35 13 15 13 15 13 15 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 1 17 1 17 18 42 18 42 1 40 41 1 40 41 1 40 41 20 21 20 21 20 21 19 43 19 43 19 44 19 44 22 46 22 46 23 47 23 47 18 45 18 45 17 45 17 45 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-55.9211 126.5261 74.4765 -50.6572 -164.9298 62.9709 -168.3589 -52.4596 -172.1508 -43.4806 72.4188 -175.757 62.9401 -56.0568 57.1631 -64.1397 176.8634 176.5889 56.9482 -62.2305 -57.4411 -177.0819 63.7394 57.3012 -63.6482 177.5398 -175.8734 63.1772 -55.6347 -57.8981 -177.82 62.8704 175.2425 55.3206 -63.989 69.6312 -54.2847 -170.4416 -165.0247 71.0594 -45.0975 45.731 -76.3973 169.5083 -82.8732 154.9985 40.9042 163.2586 41.1303 -72.964 -63.0784 116.7753 64.6056 -115.5408 178.7418 -1.4046 -57.5004 64.7756 -177.4529 65.1599 -172.5641 -54.7926 -177.9011 -55.6251 62.1465 58.3924 178.0673 -64.312 178.1232 -62.2019 55.4188 -64.3439 55.3309 172.9516 72.4055 -167.3932 -50.5842 -165.4002 -45.199 71.6101 -50.2314 69.9698 -173.2211 0.7303 178.1679 -179.1228 -1.6853 -178.4052 0.511 1.4608 -179.6231 -72.5733 50.0108 171.2478 166.8308 -70.5851 50.6519 50.7093 173.2934 -65.4695 -144.0226 38.2702 -18.5028 163.79 97.2068 -80.5004 178.1565 -2.7659 0.5 179.5776 -0.0102 179.6735 -178.9158 0.7679 -177.2143 2.8996 0.5315 -179.3547 177.4228 -3.3069 -0.3239 178.9464 0.9936 179.99 -178.0691 0.9273 -1.2303 179.7808 179.0874 0.0985 -0.327 -179.9908 179.5588 -0.1049 -0.0882 179.9853 -179.3369 0.7366 -0.0919 -179.854 179.5714 -0.1907 0.2978 -179.9403 -179.7758</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.413653"
                                 y3="1.173655"
                                 z3="1.640251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.787273"
                                 y3="0.325182"
                                 z3="-0.29773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
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                        <bondArray>
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                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
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                           <bond atomRefs2="a5 a7" order="S"/>
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                           <bond atomRefs2="a11 a36" order="S"/>
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                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
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                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
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                        <formula concise="C21H26N2S"/>
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                        <formula convention="iupac:inchi"
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.614694 8.655797 7.622781 8.587754 0.000000 5.523263 2.189311 2.750611 2.778980 1.112324 2.741595 2.181038 3.319889 3.570523 4.076076 4.368168 4.129672 5.151195 5.561135 4.590825 4.465791 6.376211 5.925162 6.705183 5.519479 4.291423 6.278193 5.231018 6.156741 2.437343 0.000000 4.852700 2.136885 3.438499 2.668636 1.110252 3.406802 2.171727 3.886578 2.667551 4.153114 3.035351 4.635221 4.957195 4.434127 5.077486 5.024366 6.332868 6.422142 6.962247 5.743475 5.231814 6.544260 6.097746 6.705259 2.821438 1.791663 0.000000 3.295212 2.135884 3.440406 2.732647 3.409620 1.112295 3.886973 2.166832 4.070975 2.456634 4.399772 4.621282 2.713323 4.544418 3.105957 5.887519 3.502086 3.811201 3.980068 7.015764 6.222950 8.228091 7.562756 8.470035 3.319243 3.764697 4.248712 0.000000 4.771289 2.186109 2.768914 2.803325 2.747831 1.111229 3.336746 2.186146 4.288770 3.116716 5.017783 4.139004 4.000663 5.608594 3.339881 5.082613 4.863580 4.329128 5.001666 6.366523 5.045352 7.399022 6.298898 7.373473 2.775267 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5.440972 4.195457 5.480752 6.244407 6.262091 5.060322 5.006746 6.400642 6.356444 6.957317 4.810257 4.031403 4.141169 2.457272 3.098517 2.599422 3.772804 1.793583 0.000000 4.400788 2.919532 5.345050 2.169762 2.910225 4.325479 4.278708 5.345910 1.108618 3.432870 2.156043 6.671764 4.245931 3.457571 4.291246 7.200833 5.541354 5.571735 6.104467 7.954603 7.331845 8.749617 8.185307 8.857965 2.312493 3.258890 2.216657 4.773269 4.622761 4.423232 4.729038 6.332340 5.518162 0.000000 3.625679 3.447809 6.294935 2.171066 4.104724 4.623487 5.483065 5.884257 1.108561 2.611681 2.176925 7.674919 3.181240 2.694255 3.421435 8.442923 4.272864 4.452200 4.812324 9.286482 8.624472 10.208106 9.607719 10.358381 2.569055 4.460570 3.715583 4.665137 4.958635 5.545373 6.150583 6.757704 5.963586 1.764636 0.000000 3.714326 3.838910 6.159840 3.518111 4.128505 5.268171 4.988755 5.971447 2.163227 4.356465 1.109705 7.225155 4.441959 2.155294 5.583008 7.911081 5.693810 6.621873 6.673576 8.395782 8.418347 9.307081 9.323747 9.740833 4.241146 4.936212 3.372263 5.476572 5.966500 4.577631 5.546216 7.025886 5.688984 2.339817 2.621924 0.000000 2.842057 2.452280 4.573341 2.758477 2.939207 3.771405 3.559796 4.277329 2.176135 3.645721 1.114713 5.598909 3.704152 2.167539 4.995503 6.448779 5.055090 6.064190 6.092445 7.013635 7.065537 8.065960 8.107641 8.565624 3.684404 3.940992 2.553329 4.025306 4.625359 3.073107 4.329239 5.333765 3.923941 2.613928 3.089557 1.772144 0.000000 6.486974 4.533489 2.189285 6.039708 4.192368 4.210370 2.756351 2.780317 6.748033 6.802278 6.444368 1.112760 7.034042 7.150477 7.687742 2.171704 8.065294 8.637857 8.809132 2.617064 3.449160 4.012839 4.596478 4.823241 6.474964 4.737465 4.859600 4.874039 4.764922 2.581042 3.071316 3.112223 2.610957 6.851853 7.807022 7.035285 5.382880 0.000000 7.107717 4.866162 2.126804 6.286768 4.604618 4.055671 3.422780 2.629330 7.320808 6.883095 7.334272 1.116427 7.261443 8.005598 7.478315 2.140825 8.139334 8.328779 8.633522 3.157220 2.884109 4.360117 4.166829 4.768155 6.523617 4.797298 5.523857 4.707180 4.256013 3.755431 3.722709 2.360032 3.003930 7.452110 8.308718 8.066002 6.383017 1.783214 0.000000 2.431067 4.417559 7.163959 3.646601 5.421829 5.439130 6.420091 6.438874 2.754757 3.470222 2.188445 8.334627 2.935355 1.104887 4.578762 9.340544 3.753004 5.144180 4.801978 10.034886 9.842718 11.120456 10.944301 11.543803 4.533289 6.126981 5.089243 5.123819 6.135007 6.087479 7.257630 7.282581 6.105628 3.664283 2.433384 2.607121 3.102004 8.165415 8.923176 0.000000 2.367053 4.542763 6.850262 4.345730 5.427110 5.573232 6.040854 6.177662 3.504068 4.438900 2.180143 7.779098 3.750119 1.108711 5.758113 8.802901 4.660726 6.391657 5.930008 9.298766 9.529214 10.423435 10.625668 11.041395 5.381331 6.358420 5.067557 5.332485 6.484605 5.423649 6.869667 7.074292 5.582129 4.275856 3.690416 2.430457 2.580261 7.388383 8.426532 1.778118 0.000000 4.959238 3.714987 5.824808 2.665778 4.519683 3.694760 5.828668 5.212356 3.783322 2.166591 5.069736 7.288824 3.398468 5.378582 1.089596 8.114694 3.876842 2.148761 3.402838 9.341981 7.915529 10.265154 8.986975 10.108800 2.173774 4.212688 4.953330 3.591059 3.247099 6.403634 6.545561 5.568731 5.810535 4.235204 3.665822 5.919342 5.391830 7.820316 7.499135 5.287251 6.477859 0.000000 2.762233 5.249744 7.463934 4.756596 6.740792 5.175870 7.513287 6.148646 5.204899 3.426018 5.155688 8.534842 2.167478 4.067300 3.879369 9.878999 1.092088 3.405485 2.157068 10.835161 10.353993 12.108015 11.677726 12.496342 5.563447 7.251629 7.068150 4.190981 5.729738 7.370754 8.586469 6.434600 5.873794 6.303388 5.002454 6.091889 5.478967 8.467186 8.638482 3.948063 4.631627 4.968901 0.000000 5.630524 5.602337 7.610129 4.652302 6.708035 5.237054 7.859438 6.645135 5.645259 3.425572 6.661686 8.956862 3.876573 6.430633 2.155999 9.981729 3.403457 1.088831 2.160319 11.246424 9.860822 12.277413 11.022902 12.179001 4.526613 6.528664 7.205674 4.640843 4.899633 8.312930 8.705077 6.724917 7.097743 6.348017 5.272236 7.579601 7.068879 9.413995 8.947876 6.135190 7.451673 2.470806 4.305658 0.000000 4.822538 6.190766 8.296305 5.429797 7.588996 5.831626 8.548724 7.033509 6.195278 3.911624 6.703772 9.491526 3.409892 5.937817 3.407421 10.748911 2.158315 2.162142 1.088102 11.899267 10.933853 13.092717 12.221594 13.243484 5.804600 7.754626 8.047279 4.884832 5.929476 8.708637 9.555803 7.097862 7.123169 7.165736 5.807011 7.658034 7.109864 9.690053 9.445968 5.618316 6.736164 4.300627 2.484471 2.491204 0.000000 8.502329 6.363540 3.953615 7.810537 5.577145 6.303090 4.047135 4.999202 8.285888 8.810873 7.935660 2.731218 9.148030 8.848194 9.704505 2.165640 10.276446 10.770660 11.034190 1.087624 3.414937 2.154909 3.885286 3.406852 8.113150 5.995522 5.968227 7.103046 6.721895 3.871486 3.673042 5.332873 4.914970 8.130621 9.390709 8.268641 6.858674 2.358703 3.372774 9.879292 8.971737 9.702867 10.696059 11.524079 11.957230 0.000000 8.242812 5.119985 2.702962 6.227112 4.227748 4.624466 3.471441 3.937746 7.229473 7.153573 7.702996 2.724853 8.013657 8.748033 7.468461 2.158909 9.025553 8.537548 9.261607 3.411193 1.091162 3.887499 2.165817 3.415885 5.973469 3.789575 5.043264 5.615201 4.263351 4.393309 3.134570 3.977386 4.794836 6.993023 8.170509 8.289408 6.931696 3.798395 2.891179 9.507494 9.370597 7.076973 9.789730 8.968940 10.165940 4.312611 0.000000 10.650266 8.146259 5.729326 9.471209 7.042450 8.186395 5.668795 7.038443 9.862565 10.641651 9.672883 4.677985 11.176387 10.785044 11.425424 3.410677 12.370083 12.590113 13.031084 2.156756 3.884783 1.088372 3.407024 2.158371 9.554159 7.198457 7.285010 9.121459 8.388691 5.732752 4.876725 7.345755 7.167825 9.468844 10.956304 9.847826 8.670423 4.686383 5.233973 11.760655 10.945961 11.235044 12.890154 13.258229 13.993800 2.477191 4.975864 0.000000 10.458014 7.230382 4.961902 8.228547 6.042605 6.991410 5.283793 6.342201 9.006100 9.331132 9.494786 4.683354 10.283649 10.715682 9.614855 3.411620 11.367942 10.758450 11.584888 3.886134 2.155909 3.406570 1.088447 2.159506 7.833545 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5229938 0.0963245 0.0917271</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.04337 -0.03798 -0.03112 -0.02848 0.04803 0.05907 0.07470 0.08216 0.08702 0.09692 0.10326 0.10452 0.10804 0.11336 0.11486 0.11918 0.12302 0.12969 0.13095 0.13379 0.13500 0.13593 0.13929 0.14295 0.14784 0.15190 0.15552 0.15857 0.16015 0.16493 0.16881 0.17314 0.17870 0.18061 0.18442 0.19000 0.19460 0.19845 0.20023 0.20943 0.21244 0.21598 0.22408 0.22461 0.22952 0.23760 0.24717 0.24801 0.25285 0.25896 0.26342 0.27314 0.27728 0.27928 0.28624 0.29483 0.29672 0.29725 0.30539 0.30836 0.30964 0.31950 0.32522 0.33047 0.33402 0.33756 0.34357 0.34943 0.35314 0.35725 0.36288 0.36606 0.36749 0.37386 0.37881 0.38285 0.38789 0.38984 0.39409 0.39930 0.40666 0.40775 0.41743 0.41770 0.42093 0.42545 0.42813 0.43123 0.43736 0.43888 0.45147 0.45446 0.46094 0.48131 0.48621 0.48885 0.49684 0.50086 0.51378 0.51881 0.52844 0.53960 0.54360 0.54798 0.55118 0.56241 0.57901 0.58855 0.60760 0.61894 0.62339 0.62566 0.63429 0.64746 0.65595 0.66348 0.66990 0.68291 0.68860 0.70500 0.73297 0.74623 0.75411 0.77034 0.78520 0.79619 0.82488 0.83439 0.84997 0.86426 0.86705 0.88038 0.89804 0.90794 0.92179 0.92559 0.93061 0.93568 0.94518 0.96015 0.96953 0.97946 0.98628 0.99435 1.00008 1.01665 1.02283 1.03958 1.04196 1.05928 1.08381 1.09200 1.09706 1.10134 1.11992 1.12836 1.13494 1.14392 1.15543 1.16602 1.17260 1.18088 1.19191 1.19594 1.21896 1.23074 1.24495 1.26134 1.26844 1.29972 1.32518 1.34955 1.35399 1.38921 1.40478 1.42903 1.50499 1.51056 1.54229 1.58475 1.65998 5.17443 5.22805 5.29737 7.56132 22.33451 22.35420 22.51099 22.52982 22.54963 22.56429 22.56861 22.58100 22.60594 22.62146 22.63146 22.64822 22.67261 22.68155 22.69161 22.69621 22.70001 22.71208 22.72067 22.80322 22.81789 31.54834 31.56900 191.83269</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  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="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="300">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3606 0.4520 -1.3814</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4976</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.8541 -143.0455 -147.0105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9558 -3.2208 1.4351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2174 2.5912 -1.3738 -5.9558 -3.2208 1.4351</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.7117 -17.4791 -31.1861 8.5184 -3.5947 -22.3000 -41.6054 -18.8753 -9.0964 -13.8756</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12821.8438 -1790.0430 -1197.0341 -502.8411 239.2174 -57.6346 -36.6680 -30.1258 -56.2101 -2397.2438 -2367.3966 -476.3446 63.5461 -26.0504 -43.3150</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="3.473103"
                                 y3="1.218334"
                                 z3="1.728031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.813181"
                                 y3="0.315849"
                                 z3="-0.290995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.861484"
                                 y3="-0.482744"
                                 z3="0.54431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.0092"
                                 y3="0.380605"
                                 z3="-1.18819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.403608"
                                 y3="0.850701"
                                 z3="-0.955679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.537381"
                                 y3="-1.043431"
                                 z3="0.239532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.595788"
                                 y3="0.87406"
                                 z3="0.012768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.648998"
                                 y3="-1.010965"
                                 z3="1.214507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.364639"
                                 y3="1.858465"
                                 z3="-1.554205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.208495"
                                 y3="-0.414189"
                                 z3="-0.650183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3688"
                                 y3="2.86996"
                                 z3="-0.386263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.062169"
                                 y3="-0.535545"
                                 z3="1.408539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.906471"
                                 y3="-0.14313"
                                 z3="0.563859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.548068"
                                 y3="2.731516"
                                 z3="0.586615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.656023"
                                 y3="-1.514469"
                                 z3="-1.429858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.36607"
                                 y3="-0.344847"
                                 z3="0.63766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.978212"
                                 y3="-0.97493"
                                 z3="0.974603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.726485"
                                 y3="-2.341837"
                                 z3="-1.026632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.385801"
                                 y3="-2.077869"
                                 z3="0.193617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.44863"
                                 y3="0.361784"
                                 z3="1.216415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.531279"
                                 y3="-0.913736"
                                 z3="-0.651001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.678099"
                                 y3="0.490278"
                                 z3="0.529295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.75601"
                                 y3="-0.783686"
                                 z3="-1.341768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.836255"
                                 y3="-0.083524"
                                 z3="-0.753038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.753211"
                                 y3="-0.112211"
                                 z3="-2.164879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.677997"
                                 y3="0.236255"
                                 z3="-1.852592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.213935"
                                 y3="1.882173"
                                 z3="-1.299389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.429321"
                                 y3="-1.407862"
                                 z3="0.775242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.30823"
                                 y3="-1.766731"
                                 z3="-0.58483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.374716"
                                 y3="1.59525"
                                 z3="0.841181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.494761"
                                 y3="1.232201"
                                 z3="-0.520569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.856876"
                                 y3="-2.038427"
                                 z3="1.568613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.361604"
                                 y3="-0.3882"
                                 z3="2.098949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.643919"
                                 y3="2.212191"
                                 z3="-2.316632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.354164"
                                 y3="1.853583"
                                 z3="-2.052349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.406549"
                                 y3="3.894384"
                                 z3="-0.813779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.424012"
                                 y3="2.782501"
                                 z3="0.180571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.015111"
                                 y3="0.213324"
                                 z3="2.241128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0708"
                                 y3="-1.535787"
                                 z3="1.888272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.516746"
                                 y3="2.692535"
                                 z3="0.058073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.570913"
                                 y3="3.576557"
                                 z3="1.29782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.133674"
                                 y3="-1.73229"
                                 z3="-2.36958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.499173"
                                 y3="-0.737034"
                                 z3="1.907992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.036626"
                                 y3="-3.183641"
                                 z3="-1.655302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.216636"
                                 y3="-2.708583"
                                 z3="0.528513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.329297"
                                 y3="0.815605"
                                 z3="2.20869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.681953"
                                 y3="-1.443263"
                                 z3="-1.097108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.506638"
                                 y3="1.040327"
                                 z3="0.990294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.870705"
                                 y3="-1.227952"
                                 z3="-2.337538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.787153"
                                 y3="0.016547"
                                 z3="-1.288829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H26N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.3030999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.823301 6.459542 4.781182 5.477710 4.637487 4.193735 3.711670 3.714309 2.292660 2.949760 7.345552 8.264169 8.172466 6.462754 1.785216 0.000000 2.459922 4.414394 7.141473 3.631250 5.350694 5.461292 6.377458 6.460508 2.815435 3.444543 2.200588 8.347707 2.944359 1.104180 4.544630 9.405638 3.808317 5.154171 4.850812 10.299654 9.765999 11.419130 10.934952 11.715589 4.521641 6.055518 4.987859 5.182642 6.165224 6.043726 7.185307 7.317072 6.120000 3.758070 2.551336 2.580213 3.096466 8.224421 8.876891 0.000000 2.399138 4.556494 6.823243 4.339735 5.320278 5.627307 5.970733 6.233775 3.541325 4.455571 2.186434 7.805090 3.806227 1.104729 5.776332 8.877439 4.775038 6.462647 6.040332 9.575675 9.466052 10.731169 10.628764 11.221022 5.375996 6.255873 4.893006 5.450131 6.537599 5.347275 6.752403 7.155885 5.641436 4.317298 3.773493 2.432202 2.547146 7.454991 8.402205 1.792503 0.000000 5.060811 3.728281 5.916395 2.669166 4.602534 3.744693 5.902241 5.260665 3.761618 2.167790 5.069445 7.354920 3.424574 5.369951 1.096983 8.198455 3.893517 2.170738 3.429501 9.534173 7.897788 10.469679 8.999040 10.233822 2.138279 4.321028 5.041442 3.591654 3.342103 6.458103 6.624676 5.614942 5.830206 4.216764 3.606624 5.882915 5.459812 7.927901 7.527511 5.233112 6.467213 0.000000 2.821491 5.282294 7.490231 4.797433 6.750136 5.243759 7.518375 6.193219 5.343100 3.449014 5.298419 8.578265 2.167052 4.193290 3.891381 9.954425 1.095084 3.432850 2.179397 11.024521 10.353243 12.316373 11.715044 12.636096 5.568744 7.297034 7.056000 4.277479 5.849815 7.336756 8.583634 6.496781 5.874253 6.434933 5.195831 6.198580 5.654913 8.573634 8.607139 4.018620 4.764196 4.988360 0.000000 5.767923 5.652013 7.727681 4.699718 6.808930 5.330487 7.952126 6.729238 5.707238 3.467303 6.736010 9.054834 3.930221 6.498545 2.177848 10.085987 3.434854 1.095467 2.182466 11.434920 9.884629 12.470161 11.060699 12.304068 4.524839 6.662697 7.304624 4.698254 5.050869 8.377084 8.803924 6.814581 7.144913 6.408028 5.325594 7.597625 7.212229 9.568282 9.000150 6.142912 7.521271 2.497566 4.347056 0.000000 4.938268 6.246288 8.379178 5.494786 7.661524 5.925384 8.610185 7.105590 6.327205 3.962636 6.838333 9.570411 3.452486 6.059646 3.437712 10.844023 2.176750 2.184841 1.095556 12.082168 10.960402 13.285590 12.269777 13.375771 5.823888 7.866238 8.109779 4.967005 6.085711 8.732089 9.618669 7.180911 7.150083 7.295109 5.972266 7.740652 7.296733 9.833400 9.459433 5.681814 6.862555 4.342435 2.510920 2.527282 0.000000 8.824708 6.650430 4.059754 8.098244 5.854647 6.461542 4.331811 5.121520 8.628070 9.087323 8.379430 2.757847 9.429956 9.225479 9.970169 2.177749 10.534408 11.025221 11.280339 1.097636 3.435882 2.178410 3.917343 3.442555 8.375612 6.201956 6.293736 7.257926 6.801024 4.256364 3.956893 5.343946 5.112648 8.429398 9.728121 8.857625 7.320460 2.391496 3.276053 10.251468 9.363028 9.953603 10.943349 11.763366 12.188169 0.000000 8.140045 4.893927 2.632671 5.976957 4.003726 4.444014 3.309667 3.837873 6.904464 6.981189 7.464636 2.736120 7.876125 8.516860 7.345862 2.164245 8.916826 8.456609 9.181114 3.425162 1.095795 3.919267 2.190117 3.452085 5.696740 3.523534 4.809011 5.443535 4.035916 4.279354 2.983275 3.929549 4.727860 6.573773 7.828705 8.101890 6.749846 3.785866 3.048699 9.255157 9.139931 6.939416 9.686200 8.908093 10.110675 4.329496 0.000000 11.005937 8.449021 5.863992 9.784283 7.367211 8.343377 5.993442 7.161376 10.226726 10.937131 10.137392 4.734090 11.482224 11.190603 11.704235 3.450539 12.646461 12.851315 13.288070 2.178749 3.919817 1.096153 3.439511 2.179830 9.850292 7.440354 7.689919 9.267752 8.451789 6.158785 5.238170 7.350681 7.370300 9.800087 11.308230 10.472420 9.134951 4.735222 5.207627 12.172123 11.368340 11.497495 13.158734 13.497205 14.233615 2.505155 5.015344 0.000000 10.479499 7.158630 4.993419 8.124121 6.009949 6.909334 5.311996 6.319045 8.829523 9.270450 9.406901 4.732905 10.256125 10.627386 9.574159 3.449000 11.346070 10.735904 11.568838 3.916119 2.176511 3.438449 1.096396 2.180056 7.707060 5.416945 6.538323 7.938018 6.445269 6.187781 4.555296 6.407290 7.123047 8.264659 9.730128 9.852568 8.696982 5.585326 5.078552 11.358182 11.200146 9.018549 12.146590 11.102253 12.510408 5.013725 2.525006 4.346933 0.000000 11.719177 8.663198 6.222800 9.803632 7.437980 8.529790 6.384551 7.633855 10.320949 11.022598 10.587727 5.468645 11.840558 11.805744 11.546003 3.942813 13.002335 12.736635 13.420542 3.444434 3.445717 2.181742 2.183740 1.096036 9.581367 7.134859 7.799635 9.551582 8.319310 6.938919 5.484292 7.772814 8.171882 9.737677 11.317535 10.916724 9.729091 5.938999 5.894718 12.663372 12.180726 11.112647 13.686271 13.222134 14.381765 4.348815 4.361246 2.514203 2.514228 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5077729 0.0937888 0.0896727</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= 281 281 281 281 282 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20100 NPrTT= 100262 LenC2= 16842 LenP2D= 51790.</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= 300 RedAO= T EigKep= 6.32D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50.</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">-1321.62062241807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1321.74627956340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125657145338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1321.99127633608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244996772674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1321.99260501558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001328679501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00109594900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008490933418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00150910105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413152058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00154345194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034350887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155043523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006983289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00154263303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007802198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00154975020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007117170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00154846477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001285435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155005744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001592677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155007129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155007239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155007242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00155007247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1322.00155007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.316770137302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.426412975128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.620727804868e+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=      292250 IEndB=      292250 NGot=   402653184 MDV=   402467875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467875 LenY=   402377434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.41886384e-01 1.77815725e-01 -5.43497146e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 7 7 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004879019 0.005425443 0.045391643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004166763 -0.010478972 -0.012621664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002682490 0.006901723 0.016082720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003484696 -0.000247567 0.001233720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068813 0.009082202 0.010854414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003918128 0.006656535 0.012135256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365016 -0.007323853 -0.010604295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692904 -0.006523116 -0.010669985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004588385 0.005214256 -0.010416215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010153607 -0.005149358 -0.017635388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011004416 0.013371659 -0.003265243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005280606 -0.010656389 -0.006053293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008164637 -0.004414743 -0.001969443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656052 0.019297808 -0.005750047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001689994 0.001108756 -0.003103275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006720136 0.001420770 0.009733930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007248416 -0.005769241 0.004003598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005158836 -0.009667767 -0.005603374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006964950 -0.007514367 0.002084162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012643 0.001427123 0.002481106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005438754 -0.006057295 -0.003200776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007913348 0.006921103 0.003774260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332456 -0.004827948 -0.008109160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008851349 0.001773834 -0.004732418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497862 0.000105971 0.006758252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762216 -0.003954062 -0.001230130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507487 -0.002506349 0.001626080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495243 0.002151894 -0.003121694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010064 -0.000860511 -0.003420110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965106 0.000205558 0.003888951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003277167 -0.001551204 0.001855756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509659 0.001642116 -0.001310432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125309 0.003511176 0.000318775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021502 0.000060345 0.000555997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655178 -0.000131831 -0.000232870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247076 0.000659977 -0.001622607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967874 -0.001127370 -0.002041577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955500 0.003497180 0.000743433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641765 0.003207482 -0.001941543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026870 -0.001347451 -0.000578738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087195 -0.002936310 -0.000280363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003125267 0.000065341 -0.003403003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554476 0.002396713 0.001276381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464619 -0.003704114 -0.002732578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157590 -0.002760608 0.001546773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236943 0.002654023 0.005172849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002811510 -0.001156131 -0.000154131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808594 0.003538463 0.001615996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149875 -0.002665406 -0.004484410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005075731 0.001034513 -0.002845287</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045391643</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006581613</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">-1322.01550455692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01560601995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101463025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01560648197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555017438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056307590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555589539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005721010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555282141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003073982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555719847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004377061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555726625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555726713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555726720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01555726723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1322.01555727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.316012398371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.379069917738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.597434422616e+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=      292250 IEndB=      292250 NGot=   402653184 MDV=   402467875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467875 LenY=   402377434</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="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-88.070634 -13.984889 -13.983773 -9.933072 -9.932879 -9.920744 -9.919898 -9.918295 -9.912815 -9.910426 -9.910389 -9.908785 -9.907676 -9.907416 -9.907196 -9.906932 -9.906810 -9.901502 -9.900410 -9.900092 -9.899176 -9.896049 -9.894608 -9.893886 -7.671842 -5.695338 -5.690386 -5.680589 -0.855007 -0.822424 -0.783064 -0.768341 -0.733965 -0.707255 -0.691566 -0.688355 -0.680490 -0.666781 -0.662685 -0.633297 -0.603290 -0.587785 -0.569538 -0.563514 -0.543488 -0.539031 -0.517199 -0.510219 -0.504334 -0.481240 -0.458795 -0.454183 -0.437893 -0.425074 -0.416662 -0.409634 -0.407319 -0.406463 -0.400399 -0.394130 -0.390665 -0.383133 -0.379959 -0.370134 -0.365124 -0.364026 -0.357334 -0.352458 -0.349612 -0.334561 -0.332456 -0.326382 -0.323082 -0.311065 -0.308277 -0.302208 -0.301196 -0.298897 -0.291663 -0.291205 -0.284667 -0.281651 -0.275420 -0.265822 -0.230920 -0.222357 -0.219851 -0.213226 -0.184104 -0.162977 -0.156209 -0.047258 -0.040475 -0.032853 -0.031545 0.023638 0.035902 0.075609 0.080864 0.086566 0.091978 0.101449 0.103631 0.106007 0.110474 0.113602 0.116629 0.120481 0.128875 0.131637 0.132495 0.133806 0.136465 0.138378 0.141634 0.145786 0.152290 0.155606 0.156924 0.159114 0.164990 0.166062 0.171664 0.176381 0.180471 0.184149 0.186200 0.195142 0.195542 0.200558 0.205850 0.211637 0.212645 0.219568 0.222738 0.228100 0.234158 0.244561 0.247294 0.250026 0.254219 0.260981 0.270319 0.272919 0.278320 0.282867 0.293611 0.295413 0.296045 0.302072 0.308656 0.311312 0.317849 0.324017 0.328839 0.334548 0.337166 0.342551 0.347643 0.350068 0.356473 0.358496 0.361600 0.363935 0.372479 0.375302 0.380505 0.385435 0.387073 0.389099 0.393729 0.396767 0.404934 0.408673 0.411490 0.415819 0.419933 0.423944 0.426625 0.433285 0.438127 0.445639 0.450530 0.454801 0.471469 0.476207 0.479694 0.488970 0.495707 0.510002 0.519822 0.521073 0.531539 0.535714 0.542385 0.550616 0.555758 0.571271 0.579209 0.604134 0.608621 0.611268 0.620820 0.626108 0.628909 0.637348 0.656901 0.662243 0.674563 0.681467 0.700056 0.721414 0.737025 0.749387 0.764305 0.778776 0.794578 0.818632 0.826429 0.846498 0.864667 0.866124 0.884251 0.901621 0.909154 0.918550 0.921700 0.927270 0.933251 0.944333 0.955504 0.969769 0.975213 0.981673 0.995090 1.003242 1.014182 1.021126 1.034637 1.046407 1.060547 1.074925 1.083687 1.095076 1.104899 1.116517 1.128754 1.131961 1.143805 1.151877 1.160123 1.170217 1.177988 1.186305 1.196137 1.209011 1.222217 1.246775 1.262748 1.267651 1.297326 1.309527 1.342495 1.344545 1.384379 1.392606 1.418547 1.496173 1.500186 1.551102 1.576879 1.652473 5.166358 5.207028 5.270010 7.516000 22.329493 22.350600 22.507271 22.526731 22.544126 22.560216 22.563941 22.573577 22.602087 22.616481 22.628028 22.642885 22.662775 22.674537 22.678379 22.687301 22.692585 22.704326 22.712319 22.783825 22.794318 31.550025 31.569710 191.772405</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">121.096051 22.048945 22.048795 15.954406 15.958572 15.957765 15.957237 15.954529 15.957059 15.957149 15.957237 15.955675 15.955519 15.955295 15.954594 15.956880 15.954573 15.955981 15.955979 15.956234 15.955017 15.957296 15.957875 15.954527 18.392559 17.452279 17.460211 17.473055 1.645358 1.741361 1.536197 1.503706 1.507154 1.619524 1.549200 1.562084 1.528728 1.605241 1.623373 1.642540 1.741419 1.543123 1.500406 1.532146 1.436518 1.434742 1.490830 1.422090 1.539914 1.304729 1.096369 1.025191 1.155776 1.165081 1.173624 1.157874 1.286663 1.174735 1.197878 1.245466 1.261255 1.269177 1.278298 1.238998 1.195638 1.269853 1.235600 1.201804 1.279169 1.236994 1.134180 1.301790 1.251430 1.158577 1.374685 1.229582 1.325546 1.219089 1.378590 1.381717 1.372882 1.511903 1.515356 1.570345 1.308745 1.291160 1.128245 1.189138 1.745293 1.671889 1.738933 1.495966 1.399873 1.363253 1.401149 1.906464 2.245095 1.243177 1.319715 1.318998 1.535134 1.277559 1.349781 1.255285 1.136069 1.282722 1.445126 1.297055 1.207067 1.242411 1.232258 1.091443 1.155865 1.267779 1.236526 1.178467 1.245267 1.273189 1.313954 1.386073 1.364759 1.291998 1.291577 1.418989 1.350184 1.296214 1.382525 1.475020 1.454117 1.377566 1.360759 1.210636 1.526945 1.289729 1.146977 1.125425 1.384635 1.187899 1.187572 1.556341 1.515166 1.566386 1.353824 1.328786 1.349561 1.377555 1.554299 1.433128 1.398468 1.540739 1.414872 1.609332 1.655619 1.422712 1.716690 1.544752 1.647581 1.782758 1.905314 1.733116 1.718966 1.878762 1.703957 1.721954 1.862235 1.650974 1.825060 1.911400 2.005163 1.884007 1.909004 1.932924 1.760040 1.798503 1.744496 1.963172 2.081099 1.842280 1.887082 2.150684 1.955952 2.232368 2.151265 2.182214 2.135932 2.147398 2.327030 2.191846 1.918695 2.183158 1.981486 2.072480 1.856516 2.217488 2.255252 1.919017 2.003707 1.990767 2.136000 2.066938 2.519102 2.201410 2.883528 2.351349 2.261093 2.914570 2.209937 2.239436 2.217478 2.157982 2.410104 2.645259 2.511683 2.339677 2.324731 2.281182 2.382702 2.491599 2.339925 2.617998 2.608148 2.600314 2.624808 2.898353 2.900365 2.958843 2.919000 2.977369 3.003532 2.847268 2.843964 2.886672 2.867637 2.945705 2.919466 2.873503 2.909826 2.959559 2.949986 2.933329 2.844792 2.774071 2.855197 2.815002 2.789967 2.827008 2.689785 2.680339 2.736365 2.777530 2.762241 2.611235 2.721024 2.660541 2.685180 2.742566 2.813409 2.939498 2.923022 2.754686 2.710157 2.861030 2.761951 2.904545 2.902103 3.052198 2.905736 2.935611 3.052607 3.081256 3.889992 3.981573 13.881759 13.848004 13.871873 29.782502 57.407241 57.407508 57.413058 57.406490 57.410087 57.407926 57.406672 57.405554 57.413284 57.396114 57.399700 57.389211 57.390631 57.390505 57.380962 57.391474 57.395205 57.395195 57.394952 57.381188 57.387000 80.073082 80.072145 495.309771</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.316012398371D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7898.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T17:10:38.000+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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S N N C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.253145 -0.114593 -0.094543 -0.139218 -0.383182 -0.365761 -0.379013 -0.388973 -0.474201 0.566235 -0.342520 -0.499655 -0.447167 -0.730098 -0.462796 0.462364 -0.258233 -0.242612 -0.244547 -0.466179 -0.374123 -0.225420 -0.234439 -0.250706 0.186591 0.200469 0.205075 0.229132 0.194437 0.198011 0.222731 0.201390 0.199302 0.214995 0.220497 0.197718 0.256902 0.199046 0.217838 0.257851 0.263868 0.246756 0.265067 0.231505 0.234043 0.240802 0.266605 0.227285 0.228096 0.230224</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="86">-9.92074 -9.91990 -9.91830 -9.91281 -9.91043 -9.91039 -9.90879 -9.90768 -9.90742 -9.90720 -9.90693 -9.90681 -9.90150 -9.90041 -9.90009 -9.89918 -9.89605 -9.89461 -9.89389 -7.67184 -5.69534 -5.69039 -5.68059 -0.85501 -0.82242 -0.78306 -0.76834 -0.73397 -0.70725 -0.69157 -0.68836 -0.68049 -0.66678 -0.66269 -0.63330 -0.60329 -0.58779 -0.56954 -0.56351 -0.54349 -0.53903 -0.51720 -0.51022 -0.50433 -0.48124 -0.45879 -0.45418 -0.43789 -0.42507 -0.41666 -0.40963 -0.40732 -0.40646 -0.40040 -0.39413 -0.39066 -0.38313 -0.37996 -0.37013 -0.36512 -0.36403 -0.35733 -0.35246 -0.34961 -0.33456 -0.33246 -0.32638 -0.32308 -0.31106 -0.30828 -0.30221 -0.30120 -0.29890 -0.29166 -0.29121 -0.28467 -0.28165 -0.27542 -0.26582 -0.23092 -0.22236 -0.21985 -0.21323 -0.18410 -0.16298 -0.15621</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.04726 -0.04048 -0.03285 -0.03155 0.02364 0.03590 0.07561 0.08086 0.08657 0.09198 0.10145 0.10363 0.10601 0.11047 0.11360 0.11663 0.12048 0.12887 0.13164 0.13250 0.13381 0.13646 0.13838 0.14163 0.14579 0.15229 0.15561 0.15692 0.15911 0.16499 0.16606 0.17166 0.17638 0.18047 0.18415 0.18620 0.19514 0.19554 0.20056 0.20585 0.21164 0.21264 0.21957 0.22274 0.22810 0.23416 0.24456 0.24729 0.25003 0.25422 0.26098 0.27032 0.27292 0.27832 0.28287 0.29361 0.29541 0.29604 0.30207 0.30866 0.31131 0.31785 0.32402 0.32884 0.33455 0.33717 0.34255 0.34764 0.35007 0.35647 0.35850 0.36160 0.36393 0.37248 0.37530 0.38050 0.38543 0.38707 0.38910 0.39373 0.39677 0.40493 0.40867 0.41149 0.41582 0.41993 0.42394 0.42662 0.43328 0.43813 0.44564 0.45053 0.45480 0.47147 0.47621 0.47969 0.48897 0.49571 0.51000 0.51982 0.52107 0.53154 0.53571 0.54239 0.55062 0.55576 0.57127 0.57921 0.60413 0.60862 0.61127 0.62082 0.62611 0.62891 0.63735 0.65690 0.66224 0.67456 0.68147 0.70006 0.72141 0.73703 0.74939 0.76431 0.77878 0.79458 0.81863 0.82643 0.84650 0.86467 0.86612 0.88425 0.90162 0.90915 0.91855 0.92170 0.92727 0.93325 0.94433 0.95550 0.96977 0.97521 0.98167 0.99509 1.00324 1.01418 1.02113 1.03464 1.04641 1.06055 1.07493 1.08369 1.09508 1.10490 1.11652 1.12875 1.13196 1.14380 1.15188 1.16012 1.17022 1.17799 1.18631 1.19614 1.20901 1.22222 1.24677 1.26275 1.26765 1.29733 1.30953 1.34250 1.34454 1.38438 1.39261 1.41855 1.49617 1.50019 1.55110 1.57688 1.65247 5.16636 5.20703 5.27001 7.51600 22.32949 22.35060 22.50727 22.52673 22.54413 22.56022 22.56394 22.57358 22.60209 22.61648 22.62803 22.64288 22.66277 22.67454 22.67838 22.68730 22.69258 22.70433 22.71232 22.78382 22.79432 31.55002 31.56971 191.77240</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="300">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="300">-88.07063 -13.98489 -13.98377 -9.93307 -9.93288 -9.92074 -9.91990 -9.91830 -9.91281 -9.91043 -9.91039 -9.90879 -9.90768 -9.90742 -9.90720 -9.90693 -9.90681 -9.90150 -9.90041 -9.90009 -9.89918 -9.89605 -9.89461 -9.89389 -7.67184 -5.69534 -5.69039 -5.68059 -0.85501 -0.82242 -0.78306 -0.76834 -0.73397 -0.70725 -0.69157 -0.68836 -0.68049 -0.66678 -0.66269 -0.63330 -0.60329 -0.58779 -0.56954 -0.56351 -0.54349 -0.53903 -0.51720 -0.51022 -0.50433 -0.48124 -0.45879 -0.45418 -0.43789 -0.42507 -0.41666 -0.40963 -0.40732 -0.40646 -0.40040 -0.39413 -0.39066 -0.38313 -0.37996 -0.37013 -0.36512 -0.36403 -0.35733 -0.35246 -0.34961 -0.33456 -0.33246 -0.32638 -0.32308 -0.31106 -0.30828 -0.30221 -0.30120 -0.29890 -0.29166 -0.29121 -0.28467 -0.28165 -0.27542 -0.26582 -0.23092 -0.22236 -0.21985 -0.21323 -0.18410 -0.16298 -0.15621 -0.04726 -0.04048 -0.03285 -0.03155 0.02364 0.03590 0.07561 0.08086 0.08657 0.09198 0.10145 0.10363 0.10601 0.11047 0.11360 0.11663 0.12048 0.12887 0.13164 0.13250 0.13381 0.13646 0.13838 0.14163 0.14579 0.15229 0.15561 0.15692 0.15911 0.16499 0.16606 0.17166 0.17638 0.18047 0.18415 0.18620 0.19514 0.19554 0.20056 0.20585 0.21164 0.21264 0.21957 0.22274 0.22810 0.23416 0.24456 0.24729 0.25003 0.25422 0.26098 0.27032 0.27292 0.27832 0.28287 0.29361 0.29541 0.29604 0.30207 0.30866 0.31131 0.31785 0.32402 0.32884 0.33455 0.33717 0.34255 0.34764 0.35007 0.35647 0.35850 0.36160 0.36393 0.37248 0.37530 0.38050 0.38543 0.38707 0.38910 0.39373 0.39677 0.40493 0.40867 0.41149 0.41582 0.41993 0.42394 0.42662 0.43328 0.43813 0.44564 0.45053 0.45480 0.47147 0.47621 0.47969 0.48897 0.49571 0.51000 0.51982 0.52107 0.53154 0.53571 0.54239 0.55062 0.55576 0.57127 0.57921 0.60413 0.60862 0.61127 0.62082 0.62611 0.62891 0.63735 0.65690 0.66224 0.67456 0.68147 0.70006 0.72141 0.73703 0.74939 0.76431 0.77878 0.79458 0.81863 0.82643 0.84650 0.86467 0.86612 0.88425 0.90162 0.90915 0.91855 0.92170 0.92727 0.93325 0.94433 0.95550 0.96977 0.97521 0.98167 0.99509 1.00324 1.01418 1.02113 1.03464 1.04641 1.06055 1.07493 1.08369 1.09508 1.10490 1.11652 1.12875 1.13196 1.14380 1.15188 1.16012 1.17022 1.17799 1.18631 1.19614 1.20901 1.22222 1.24677 1.26275 1.26765 1.29733 1.30953 1.34250 1.34454 1.38438 1.39261 1.41855 1.49617 1.50019 1.55110 1.57688 1.65247 5.16636 5.20703 5.27001 7.51600 22.32949 22.35060 22.50727 22.52673 22.54413 22.56022 22.56394 22.57358 22.60209 22.61648 22.62803 22.64288 22.66277 22.67454 22.67838 22.68730 22.69258 22.70433 22.71232 22.78382 22.79432 31.55002 31.56971 191.77240</array>
                        <matrix cols="300"
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                        id="a42"
                        x3="3.13367432"
                        y3="-1.73228969"
                        z3="-2.36957998"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.49917301"
                        y3="-0.73703405"
                        z3="1.90799153"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.03662586"
                        y3="-3.18364086"
                        z3="-1.65530242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.21663584"
                        y3="-2.70858316"
                        z3="0.52851335"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.32929727"
                        y3="0.8156053"
                        z3="2.20869031"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6819531"
                        y3="-1.44326293"
                        z3="-1.09710835"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.50663761"
                        y3="1.04032721"
                        z3="0.99029371"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.87070469"
                        y3="-1.22795218"
                        z3="-2.33753756"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.7871533"
                        y3="0.01654659"
                        z3="-1.28882896"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.3030999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H26N2S)]</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="3.4731"
                        y3="1.21833"
                        z3="1.72803"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.81318"
                        y3="0.31585"
                        z3="-0.2910"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.86148"
                        y3="-0.48274"
                        z3="0.54431"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0092"
                        y3="0.38061"
                        z3="-1.18819"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.40361"
                        y3="0.8507"
                        z3="-0.95568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.53738"
                        y3="-1.04343"
                        z3="0.23953"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.59579"
                        y3="0.87406"
                        z3="0.01277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6490"
                        y3="-1.01097"
                        z3="1.21451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36464"
                        y3="1.85847"
                        z3="-1.55421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2085"
                        y3="-0.41419"
                        z3="-0.65018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3688"
                        y3="2.86996"
                        z3="-0.38626"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06217"
                        y3="-0.53555"
                        z3="1.40854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.90647"
                        y3="-0.14313"
                        z3="0.56386"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.54807"
                        y3="2.73152"
                        z3="0.58662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.65602"
                        y3="-1.51447"
                        z3="-1.42986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36607"
                        y3="-0.34485"
                        z3="0.63766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.97821"
                        y3="-0.97493"
                        z3="0.9746"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.72649"
                        y3="-2.34184"
                        z3="-1.02663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3858"
                        y3="-2.07787"
                        z3="0.19362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.44863"
                        y3="0.36178"
                        z3="1.21642"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.53128"
                        y3="-0.91374"
                        z3="-0.6510"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.6781"
                        y3="0.49028"
                        z3="0.5293"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.75601"
                        y3="-0.78369"
                        z3="-1.34177"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.83626"
                        y3="-0.08352"
                        z3="-0.75304"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75321"
                        y3="-0.11221"
                        z3="-2.16488"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6780"
                        y3="0.23626"
                        z3="-1.85259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.21394"
                        y3="1.88217"
                        z3="-1.29939"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.42932"
                        y3="-1.40786"
                        z3="0.77524"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.30823"
                        y3="-1.76673"
                        z3="-0.58483"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.37472"
                        y3="1.59525"
                        z3="0.84118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.49476"
                        y3="1.2322"
                        z3="-0.52057"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.85688"
                        y3="-2.03843"
                        z3="1.56861"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3616"
                        y3="-0.3882"
                        z3="2.09895"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.64392"
                        y3="2.21219"
                        z3="-2.31663"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.35416"
                        y3="1.85358"
                        z3="-2.05235"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.40655"
                        y3="3.89438"
                        z3="-0.81378"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.42401"
                        y3="2.7825"
                        z3="0.18057"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.01511"
                        y3="0.21332"
                        z3="2.24113"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.0708"
                        y3="-1.53579"
                        z3="1.88827"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.51675"
                        y3="2.69254"
                        z3="0.05807"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.57091"
                        y3="3.57656"
                        z3="1.29782"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.13367"
                        y3="-1.73229"
                        z3="-2.36958"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.49917"
                        y3="-0.73703"
                        z3="1.90799"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.03663"
                        y3="-3.18364"
                        z3="-1.6553"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.21664"
                        y3="-2.70858"
                        z3="0.52851"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.3293"
                        y3="0.81561"
                        z3="2.20869"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.68195"
                        y3="-1.44326"
                        z3="-1.09711"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.50664"
                        y3="1.04033"
                        z3="0.99029"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.87071"
                        y3="-1.22795"
                        z3="-2.33754"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.78715"
                        y3="0.01655"
                        z3="-1.28883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <formula concise="C21H26N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.3030999999998</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/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-5907.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=000210787-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">000210787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 14 14 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 2 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000632 0.000132 0.079980 0.024441</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">-4.515975e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2143.6075507510</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="3.473103"
                                 y3="1.218334"
                                 z3="1.728031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.813181"
                                 y3="0.315849"
                                 z3="-0.290995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.861484"
                                 y3="-0.482744"
                                 z3="0.54431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.0092"
                                 y3="0.380605"
                                 z3="-1.18819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.403608"
                                 y3="0.850701"
                                 z3="-0.955679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.537381"
                                 y3="-1.043431"
                                 z3="0.239532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.595788"
                                 y3="0.87406"
                                 z3="0.012768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.648998"
                                 y3="-1.010965"
                                 z3="1.214507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.364639"
                                 y3="1.858465"
                                 z3="-1.554205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.208495"
                                 y3="-0.414189"
                                 z3="-0.650183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3688"
                                 y3="2.86996"
                                 z3="-0.386263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.062169"
                                 y3="-0.535545"
                                 z3="1.408539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.906471"
                                 y3="-0.14313"
                                 z3="0.563859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.548068"
                                 y3="2.731516"
                                 z3="0.586615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.656023"
                                 y3="-1.514469"
                                 z3="-1.429858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.36607"
                                 y3="-0.344847"
                                 z3="0.63766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.978212"
                                 y3="-0.97493"
                                 z3="0.974603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.726485"
                                 y3="-2.341837"
                                 z3="-1.026632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.385801"
                                 y3="-2.077869"
                                 z3="0.193617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.44863"
                                 y3="0.361784"
                                 z3="1.216415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.531279"
                                 y3="-0.913736"
                                 z3="-0.651001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.678099"
                                 y3="0.490278"
                                 z3="0.529295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.75601"
                                 y3="-0.783686"
                                 z3="-1.341768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.836255"
                                 y3="-0.083524"
                                 z3="-0.753038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.753211"
                                 y3="-0.112211"
                                 z3="-2.164879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.677997"
                                 y3="0.236255"
                                 z3="-1.852592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.213935"
                                 y3="1.882173"
                                 z3="-1.299389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.429321"
                                 y3="-1.407862"
                                 z3="0.775242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.30823"
                                 y3="-1.766731"
                                 z3="-0.58483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.374716"
                                 y3="1.59525"
                                 z3="0.841181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.494761"
                                 y3="1.232201"
                                 z3="-0.520569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.856876"
                                 y3="-2.038427"
                                 z3="1.568613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.361604"
                                 y3="-0.3882"
                                 z3="2.098949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.643919"
                                 y3="2.212191"
                                 z3="-2.316632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.354164"
                                 y3="1.853583"
                                 z3="-2.052349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.406549"
                                 y3="3.894384"
                                 z3="-0.813779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.424012"
                                 y3="2.782501"
                                 z3="0.180571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.015111"
                                 y3="0.213324"
                                 z3="2.241128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0708"
                                 y3="-1.535787"
                                 z3="1.888272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.516746"
                                 y3="2.692535"
                                 z3="0.058073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.570913"
                                 y3="3.576557"
                                 z3="1.29782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.133674"
                                 y3="-1.73229"
                                 z3="-2.36958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.499173"
                                 y3="-0.737034"
                                 z3="1.907992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.036626"
                                 y3="-3.183641"
                                 z3="-1.655302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.216636"
                                 y3="-2.708583"
                                 z3="0.528513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.329297"
                                 y3="0.815605"
                                 z3="2.20869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.681953"
                                 y3="-1.443263"
                                 z3="-1.097108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.506638"
                                 y3="1.040327"
                                 z3="0.990294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.870705"
                                 y3="-1.227952"
                                 z3="-2.337538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.787153"
                                 y3="0.016547"
                                 z3="-1.288829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H26N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.3030999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.459209 0.000000 5.722996 2.913643 0.000000 3.368849 1.496534 4.327716 0.000000 4.729307 1.486084 2.480614 2.469148 0.000000 3.993704 1.484980 2.482300 2.496502 2.429347 0.000000 5.362304 2.491386 1.481232 3.831675 1.536141 2.877256 0.000000 4.714361 2.482930 1.482668 3.843883 2.869795 1.535944 2.427737 0.000000 3.523001 2.526338 5.267366 1.563449 3.006163 3.870060 4.371435 4.998140 0.000000 2.896731 2.529723 5.209242 1.536053 3.839344 2.884855 5.017990 4.325906 2.587335 0.000000 2.901309 2.992074 5.477398 2.639941 3.476764 4.365815 4.456546 5.170217 1.545066 3.400055 0.000000 6.774064 4.316437 1.480312 5.770712 3.818265 3.818545 2.466868 2.467198 6.630187 6.601083 6.656891 0.000000 1.843011 3.241895 5.777978 2.635073 4.676909 3.502356 5.622564 4.682817 3.296942 1.426374 3.513670 7.030606 0.000000 1.896884 3.753033 6.292576 3.323376 4.640246 4.840964 5.498972 5.658248 2.597274 3.397122 1.535035 7.419197 2.896992 0.000000 4.180184 3.567748 5.950183 2.522248 4.722232 3.568567 5.947080 5.077341 3.613837 1.420841 4.687137 7.358593 2.432736 4.701724 0.000000 8.067532 5.303165 2.510116 6.671138 4.434994 4.968939 3.090419 3.820090 7.413589 7.683579 7.532720 1.526689 8.275329 8.491183 8.366398 0.000000 2.764672 4.540411 6.870869 3.915377 6.001908 4.501778 6.896475 5.632437 4.610180 2.467034 4.841918 8.064061 1.417473 3.991690 2.796555 9.371560 0.000000 4.672681 4.787317 7.023206 3.849861 6.042780 4.564824 7.168925 5.974089 4.847596 2.482304 5.756004 8.357983 2.834854 5.452535 1.411743 9.456870 2.436543 0.000000 4.108259 5.183974 7.429034 4.399423 6.588980 4.957756 7.582162 6.212833 5.260896 2.867140 5.824051 8.673119 2.463475 5.163516 2.438283 9.914612 1.411574 1.411873 0.000000 8.977346 6.440860 3.746007 7.835924 5.514461 6.225854 4.068855 4.992085 8.423987 8.890002 8.364911 2.556816 9.391415 9.324851 9.665288 1.416411 10.514957 10.764469 11.152709 0.000000 8.618332 5.495884 2.956743 6.688928 4.499304 5.147930 3.500559 4.308327 7.486959 7.755878 7.873851 2.557932 8.559518 8.949604 8.246176 1.418300 9.647629 9.374794 10.020831 2.440436 0.000000 10.247631 7.538075 4.913937 8.856125 6.457886 7.382369 5.122887 6.250864 9.379980 9.997698 9.399336 3.860095 10.603562 10.469046 10.707538 2.460621 11.756476 11.853536 12.338790 1.414298 2.823684 0.000000 9.930170 6.742950 4.337648 7.853512 5.609678 6.494209 4.678711 5.715573 8.542308 8.998731 8.959613 3.857790 9.869411 10.131198 9.440772 2.458180 10.982972 10.602351 11.321319 2.819731 1.412104 2.444199 0.000000 10.683323 7.673777 5.156630 8.868306 6.503290 7.501808 5.382000 6.558470 9.437671 10.050717 9.674225 4.372695 10.823305 10.842199 10.611013 2.846778 11.973345 11.784387 12.419832 2.450010 2.452056 1.413733 1.415542 0.000000 4.459050 2.139704 4.532441 1.123530 2.653532 2.850720 4.114690 4.242478 2.151820 2.122109 3.526439 6.011357 3.476132 4.344999 2.475334 6.734534 4.582713 3.886798 4.756262 7.970215 6.513761 8.871784 7.583982 8.704771 0.000000 5.569288 2.160679 2.768166 2.771876 1.121288 2.737101 2.174558 3.311117 3.460959 4.119913 4.285965 4.112776 5.196202 5.480482 4.693343 4.487863 6.438377 6.044600 6.805276 5.673932 4.196913 6.460583 5.204559 6.263818 2.475828 0.000000 4.816659 2.127251 3.421473 2.685033 1.103652 3.389972 2.155821 3.857357 2.591242 4.172262 2.912051 4.614182 4.954926 4.293141 5.150803 5.094311 6.347635 6.505721 7.019120 6.003573 5.184301 6.860530 6.150057 6.929472 2.931945 1.797341 0.000000 3.461467 2.118412 3.426160 2.718444 3.384793 1.102430 3.865206 2.160993 4.119470 2.486902 4.531167 4.619035 2.789355 4.653936 3.135607 5.893682 3.580754 3.871737 4.054742 7.115651 6.148746 8.330287 7.516669 8.509363 3.229230 3.748256 4.222406 0.000000 4.927105 2.162973 2.762470 2.805066 2.737735 1.120378 3.310013 2.173725 4.279083 3.200809 5.077822 4.104745 4.111314 5.665956 3.461997 5.036399 4.986734 4.477378 5.146311 6.396600 4.914553 7.425911 6.189858 7.342012 2.705912 2.567453 3.754697 1.798730 0.000000 4.942663 2.775893 2.154793 4.128510 2.173962 3.313719 1.120382 2.731006 4.448588 5.221861 4.140702 2.776631 5.566849 5.058627 6.335322 3.571218 6.854438 7.497602 7.721122 4.273057 4.299478 5.426242 5.442457 5.931966 4.662161 3.096562 2.451893 4.109216 4.021036 0.000000 6.377444 3.440187 2.115666 4.632127 2.169743 3.866541 1.104928 3.383655 5.007432 5.937552 5.133665 2.677375 6.636512 6.323732 6.797290 2.707466 7.934248 8.073180 8.577289 3.535545 2.961328 4.376412 3.920958 4.542438 4.749365 2.463093 2.496235 4.903823 4.105421 1.800186 0.000000 5.420390 3.433635 2.116266 4.654683 3.863232 2.168047 3.383670 1.106473 5.942720 4.907998 6.190217 2.673499 5.224094 6.566598 5.443493 4.006161 5.960883 6.164517 6.392432 5.193194 4.437663 6.431265 5.834913 6.705571 4.945890 4.112277 4.899991 2.500749 2.463454 3.741781 4.212405 0.000000 4.174148 2.754567 2.162286 4.125173 3.296573 2.166779 2.732885 1.119227 5.081874 4.505997 4.924123 2.791313 4.542359 5.225449 5.464640 4.262979 5.488355 6.282882 6.286329 5.217200 5.022410 6.567621 6.410504 7.081509 4.767477 4.013069 4.089633 2.449352 3.090582 2.557821 3.746723 1.802720 0.000000 4.548952 2.896454 5.266452 2.182090 2.810376 4.284562 4.208610 5.302372 1.107183 3.481784 2.164356 6.601077 4.354757 3.510602 4.327000 7.168420 5.666346 5.648494 6.221547 8.136994 7.118906 8.962158 8.042673 8.923479 2.331913 3.083983 2.143669 4.765556 4.540377 4.411865 4.616806 6.278285 5.502864 0.000000 3.835226 3.453055 6.277264 2.173790 4.040954 4.645393 5.452174 5.907901 1.107850 2.670221 2.186277 7.671702 3.337132 2.787920 3.438370 8.465888 4.449770 4.531767 4.962683 9.507863 8.473609 10.448435 9.510804 10.453958 2.537727 4.349020 3.646793 4.726237 4.953585 5.549915 6.078025 6.781738 6.005481 1.767310 0.000000 3.841820 3.951966 6.262568 3.555940 4.145012 5.383797 5.081755 6.124766 2.166784 4.385622 1.110693 7.380369 4.522076 2.148588 5.585376 8.120722 5.789817 6.657166 6.749711 8.848999 8.442628 9.794009 9.422870 10.062647 4.278449 4.896475 3.339423 5.620834 6.041820 4.724709 5.585341 7.178021 5.872579 2.381165 2.568443 0.000000 3.006663 2.584543 4.646355 2.825784 2.891904 3.927766 3.576241 4.444860 2.179007 3.754112 1.105248 5.713419 3.856012 2.163119 5.102872 6.596536 5.232696 6.214701 6.270497 7.359759 7.058270 8.427342 8.160142 8.793050 3.740169 3.877572 2.384060 4.232352 4.746190 3.111085 4.272214 5.510940 4.113629 2.570921 3.094238 1.786168 0.000000 6.585608 4.591076 2.166693 6.085385 4.176814 4.266851 2.723351 2.855053 6.786218 6.891061 6.553426 1.120814 7.130820 7.221774 7.808037 2.169736 8.179807 8.782905 8.945233 2.644635 3.454481 4.052722 4.619924 4.863568 6.500443 4.713934 4.813201 4.952781 4.790746 2.561341 2.989288 3.190711 2.724545 6.817273 7.854429 7.230287 5.527421 0.000000 7.101657 4.823180 2.092266 6.240479 4.571356 3.997465 3.391244 2.567980 7.274310 6.865223 7.360256 1.109370 7.237118 7.982080 7.500706 2.158725 8.120095 8.363255 8.641748 3.115484 2.994637 4.354809 4.267220 4.823302 6.459542 4.781182 5.477710 4.637487 4.193735 3.711670 3.714309 2.292660 2.949760 7.345552 8.264169 8.172465 6.462754 1.785216 0.000000 2.459923 4.414394 7.141473 3.631250 5.350694 5.461292 6.377458 6.460508 2.815436 3.444544 2.200588 8.347707 2.944359 1.104180 4.544630 9.405638 3.808317 5.154171 4.850813 10.299654 9.765999 11.419130 10.934952 11.715589 4.521641 6.055519 4.987858 5.182642 6.165224 6.043725 7.185307 7.317072 6.120000 3.758070 2.551337 2.580213 3.096466 8.224420 8.876891 0.000000 2.399138 4.556494 6.823243 4.339735 5.320279 5.627307 5.970733 6.233775 3.541325 4.455571 2.186433 7.805089 3.806228 1.104730 5.776332 8.877439 4.775039 6.462647 6.040332 9.575675 9.466052 10.731169 10.628765 11.221023 5.375996 6.255873 4.893006 5.450132 6.537599 5.347274 6.752403 7.155885 5.641436 4.317298 3.773493 2.432202 2.547146 7.454990 8.402205 1.792503 0.000000 5.060811 3.728281 5.916394 2.669166 4.602534 3.744694 5.902241 5.260665 3.761618 2.167790 5.069446 7.354920 3.424574 5.369951 1.096983 8.198454 3.893517 2.170738 3.429501 9.534173 7.897788 10.469679 8.999040 10.233822 2.138279 4.321028 5.041442 3.591654 3.342103 6.458103 6.624676 5.614942 5.830206 4.216765 3.606624 5.882915 5.459812 7.927900 7.527511 5.233112 6.467214 0.000000 2.821491 5.282294 7.490231 4.797434 6.750136 5.243760 7.518375 6.193219 5.343101 3.449013 5.298419 8.578265 2.167052 4.193291 3.891381 9.954425 1.095084 3.432850 2.179397 11.024521 10.353243 12.316373 11.715044 12.636097 5.568744 7.297035 7.056000 4.277479 5.849814 7.336756 8.583634 6.496781 5.874254 6.434933 5.195831 6.198580 5.654914 8.573634 8.607138 4.018620 4.764196 4.988361 0.000000 5.767923 5.652013 7.727681 4.699718 6.808930 5.330488 7.952126 6.729238 5.707238 3.467303 6.736011 9.054834 3.930220 6.498544 2.177849 10.085986 3.434853 1.095467 2.182466 11.434920 9.884629 12.470161 11.060700 12.304069 4.524839 6.662697 7.304624 4.698253 5.050869 8.377084 8.803924 6.814581 7.144913 6.408028 5.325594 7.597625 7.212230 9.568281 9.000150 6.142912 7.521271 2.497567 4.347056 0.000000 4.938268 6.246288 8.379178 5.494786 7.661525 5.925384 8.610185 7.105591 6.327205 3.962636 6.838333 9.570411 3.452486 6.059646 3.437712 10.844023 2.176751 2.184841 1.095556 12.082168 10.960402 13.285590 12.269777 13.375772 5.823888 7.866238 8.109779 4.967005 6.085711 8.732088 9.618669 7.180911 7.150083 7.295108 5.972265 7.740651 7.296733 9.833399 9.459432 5.681814 6.862556 4.342435 2.510920 2.527281 0.000000 8.824708 6.650430 4.059753 8.098244 5.854646 6.461541 4.331810 5.121519 8.628070 9.087323 8.379430 2.757846 9.429955 9.225478 9.970168 2.177749 10.534407 11.025221 11.280338 1.097635 3.435882 2.178410 3.917342 3.442555 8.375611 6.201955 6.293736 7.257926 6.801024 4.256364 3.956893 5.343945 5.112647 8.429397 9.728121 8.857625 7.320460 2.391496 3.276053 10.251467 9.363027 9.953603 10.943348 11.763365 12.188169 0.000000 8.140045 4.893927 2.632671 5.976957 4.003726 4.444013 3.309667 3.837872 6.904464 6.981190 7.464637 2.736120 7.876124 8.516860 7.345862 2.164244 8.916826 8.456609 9.181114 3.425161 1.095794 3.919268 2.190117 3.452086 5.696740 3.523534 4.809011 5.443535 4.035916 4.279354 2.983275 3.929548 4.727860 6.573773 7.828705 8.101889 6.749846 3.785866 3.048698 9.255157 9.139931 6.939416 9.686199 8.908093 10.110675 4.329495 0.000000 11.005937 8.449021 5.863993 9.784283 7.367211 8.343377 5.993442 7.161375 10.226726 10.937132 10.137393 4.734090 11.482224 11.190603 11.704235 3.450540 12.646461 12.851316 13.288071 2.178749 3.919818 1.096153 3.439511 2.179830 9.850293 7.440354 7.689920 9.267753 8.451790 6.158786 5.238171 7.350681 7.370300 9.800088 11.308231 10.472421 9.134951 4.735223 5.207628 12.172123 11.368341 11.497495 13.158735 13.497205 14.233616 2.505155 5.015345 0.000000 10.479500 7.158631 4.993419 8.124122 6.009949 6.909335 5.311997 6.319045 8.829523 9.270450 9.406902 4.732906 10.256126 10.627386 9.574159 3.449000 11.346070 10.735905 11.568839 3.916119 2.176511 3.438449 1.096396 2.180056 7.707061 5.416945 6.538324 7.938019 6.445270 6.187782 4.555297 6.407290 7.123047 8.264659 9.730128 9.852568 8.696982 5.585327 5.078553 11.358182 11.200147 9.018549 12.146590 11.102254 12.510409 5.013725 2.525007 4.346934 0.000000 11.719177 8.663198 6.222800 9.803632 7.437979 8.529789 6.384550 7.633854 10.320948 11.022598 10.587727 5.468645 11.840557 11.805744 11.546003 3.942813 13.002334 12.736634 13.420542 3.444434 3.445717 2.181742 2.183739 1.096035 9.581367 7.134858 7.799635 9.551582 8.319310 6.938919 5.484291 7.772814 8.171881 9.737677 11.317535 10.916724 9.729090 5.938998 5.894718 12.663372 12.180726 11.112647 13.686271 13.222133 14.381765 4.348815 4.361246 2.514203 2.514228 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H26N2S</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="-3.324505"
                                 y3="1.411781"
                                 z3="-1.401205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.648419"
                                 y3="0.155798"
                                 z3="0.395237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.035422"
                                 y3="-0.419385"
                                 z3="-0.582248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.843474"
                                 y3="0.020554"
                                 z3="1.285836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.562134"
                                 y3="0.561665"
                                 z3="1.155684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.35485"
                                 y3="-1.063657"
                                 z3="-0.399691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.751992"
                                 y3="0.797581"
                                 z3="0.213182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.829069"
                                 y3="-0.817581"
                                 z3="-1.346744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.218637"
                                 y3="1.388366"
                                 z3="1.943649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.032689"
                                 y3="-0.665273"
                                 z3="0.59673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.239078"
                                 y3="2.615546"
                                 z3="1.005118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.235042"
                                 y3="-0.279056"
                                 z3="-1.438136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.73671"
                                 y3="-0.163403"
                                 z3="-0.53774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.418204"
                                 y3="2.660837"
                                 z3="0.023312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.463418"
                                 y3="-1.906947"
                                 z3="1.136646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.537672"
                                 y3="-0.230479"
                                 z3="-0.643421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.797624"
                                 y3="-0.909493"
                                 z3="-1.109618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.523099"
                                 y3="-2.650204"
                                 z3="0.57303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.188378"
                                 y3="-2.153479"
                                 z3="-0.56892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.609214"
                                 y3="0.593881"
                                 z3="-1.065854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.713249"
                                 y3="-1.046529"
                                 z3="0.503231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.838118"
                                 y3="0.597502"
                                 z3="-0.36584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.937401"
                                 y3="-1.042191"
                                 z3="1.207128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.006698"
                                 y3="-0.222174"
                                 z3="0.773613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.578786"
                                 y3="-0.656475"
                                 z3="2.14251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.84675"
                                 y3="-0.218019"
                                 z3="1.909589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.358861"
                                 y3="1.499247"
                                 z3="1.701273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.242696"
                                 y3="-1.324284"
                                 z3="-0.998987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.114101"
                                 y3="-1.93584"
                                 z3="0.261052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.519343"
                                 y3="1.668632"
                                 z3="-0.451949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.646953"
                                 y3="1.052628"
                                 z3="0.808885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.05047"
                                 y3="-1.748874"
                                 z3="-1.901684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.531358"
                                 y3="-0.032463"
                                 z3="-2.086762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.501406"
                                 y3="1.590142"
                                 z3="2.762623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.20703"
                                 y3="1.268749"
                                 z3="2.429553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.290182"
                                 y3="3.531351"
                                 z3="1.63148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.294272"
                                 y3="2.658056"
                                 z3="0.433183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.175998"
                                 y3="0.622372"
                                 z3="-2.101585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.256594"
                                 y3="-1.161001"
                                 z3="-2.110752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.38522"
                                 y3="2.50196"
                                 z3="0.532086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.454133"
                                 y3="3.63215"
                                 z3="-0.501749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.936277"
                                 y3="-2.303508"
                                 z3="2.013135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.323643"
                                 y3="-0.49454"
                                 z3="-1.975832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.820328"
                                 y3="-3.606257"
                                 z3="1.017627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.011047"
                                 y3="-2.714701"
                                 z3="-1.025525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.481678"
                                 y3="1.237798"
                                 z3="-1.945575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.872207"
                                 y3="-1.667326"
                                 z3="0.831903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.658061"
                                 y3="1.241122"
                                 z3="-0.704951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.060174"
                                 y3="-1.677526"
                                 z3="2.092205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.957158"
                                 y3="-0.219581"
                                 z3="1.319426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C21H26N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.3030999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5077729 0.0937888 0.0896727</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= 20100 NPrTT= 100262 LenC2= 16842 LenP2D= 51790.</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= 300 RedAO= T EigKep= 6.32D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50.</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">-1321.64661499386</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1321.75967987447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113064880607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00092900829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241249133820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.00405723452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003128226235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01448483168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010427597160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01521387168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000729039992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01525935926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045487586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01526773327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008374007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01536834358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100610310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537572660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007383023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537298638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002740226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537642082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003434445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537648712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537648784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537648804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1322.01537648804</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">-1322.01537649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.316013154119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.379071306757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.597435225399e+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=      292750 IEndB=      292750 NGot=   402653184 MDV=   402467375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402467375 LenY=   402376934</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 402652380 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.65D+02 7.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 7.87D+01 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.42D-01 4.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 7.53D-05 6.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.80D-08 1.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.50D-12 7.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.79D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 691 with 153 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 248.30 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">297.216 35.305 236.812 24.116 -18.819 210.887</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.923 79.414 450.938 61.911 -71.715 422.204</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">PT9655.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T17:51:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-88.07056 -13.98489 -13.98378 -9.93303 -9.93290 -9.92073 -9.91991 -9.91830 -9.91283 -9.91044 -9.91040 -9.90876 -9.90765 -9.90742 -9.90717 -9.90694 -9.90680 -9.90151 -9.90041 -9.90010 -9.89918 -9.89604 -9.89461 -9.89389 -7.67178 -5.69528 -5.69032 -5.68052 -0.85502 -0.82243 -0.78303 -0.76834 -0.73395 -0.70725 -0.69156 -0.68836 -0.68050 -0.66679 -0.66268 -0.63330 -0.60328 -0.58779 -0.56954 -0.56352 -0.54348 -0.53903 -0.51720 -0.51021 -0.50433 -0.48124 -0.45878 -0.45417 -0.43789 -0.42508 -0.41666 -0.40963 -0.40733 -0.40647 -0.40040 -0.39413 -0.39066 -0.38313 -0.37996 -0.37014 -0.36513 -0.36403 -0.35734 -0.35246 -0.34962 -0.33456 -0.33245 -0.32638 -0.32308 -0.31107 -0.30827 -0.30221 -0.30119 -0.29890 -0.29167 -0.29120 -0.28467 -0.28165 -0.27542 -0.26581 -0.23090 -0.22235 -0.21986 -0.21323 -0.18404 -0.16298 -0.15621</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.04725 -0.04047 -0.03287 -0.03155 0.02366 0.03594 0.07560 0.08086 0.08655 0.09198 0.10146 0.10363 0.10600 0.11048 0.11362 0.11662 0.12048 0.12887 0.13164 0.13249 0.13380 0.13646 0.13839 0.14163 0.14578 0.15230 0.15561 0.15692 0.15911 0.16499 0.16606 0.17166 0.17637 0.18046 0.18414 0.18620 0.19514 0.19554 0.20055 0.20585 0.21163 0.21264 0.21955 0.22271 0.22809 0.23415 0.24456 0.24731 0.25002 0.25423 0.26098 0.27030 0.27293 0.27831 0.28287 0.29361 0.29542 0.29605 0.30207 0.30866 0.31132 0.31784 0.32402 0.32885 0.33455 0.33716 0.34252 0.34767 0.35005 0.35649 0.35852 0.36162 0.36393 0.37249 0.37531 0.38052 0.38546 0.38708 0.38909 0.39373 0.39680 0.40502 0.40886 0.41150 0.41579 0.41994 0.42397 0.42663 0.43330 0.43813 0.44564 0.45053 0.45481 0.47146 0.47623 0.47970 0.48897 0.49571 0.51001 0.51983 0.52110 0.53156 0.53573 0.54239 0.55067 0.55574 0.57128 0.57920 0.60416 0.60861 0.61127 0.62080 0.62607 0.62891 0.63736 0.65689 0.66224 0.67458 0.68146 0.70008 0.72140 0.73702 0.74942 0.76428 0.77877 0.79454 0.81860 0.82642 0.84649 0.86468 0.86609 0.88429 0.90162 0.90915 0.91854 0.92169 0.92727 0.93324 0.94432 0.95553 0.96978 0.97521 0.98172 0.99511 1.00324 1.01418 1.02115 1.03464 1.04639 1.06054 1.07492 1.08370 1.09508 1.10490 1.11656 1.12877 1.13198 1.14381 1.15187 1.16013 1.17020 1.17799 1.18631 1.19614 1.20902 1.22224 1.24677 1.26275 1.26765 1.29732 1.30953 1.34247 1.34454 1.38439 1.39261 1.41855 1.49618 1.50020 1.55110 1.57686 1.65244 5.16637 5.20710 5.27005 7.51608 22.32949 22.35061 22.50727 22.52673 22.54413 22.56022 22.56394 22.57360 22.60208 22.61647 22.62802 22.64288 22.66278 22.67453 22.67838 22.68729 22.69259 22.70433 22.71231 22.78382 22.79434 31.55002 31.56970 191.77248</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S N N C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.196409 -0.103553 -0.089990 -0.118854 -0.382183 -0.359356 -0.381769 -0.386033 -0.476312 0.534695 -0.321608 -0.479493 -0.405504 -0.689898 -0.449573 0.449962 -0.248439 -0.240062 -0.244269 -0.448715 -0.379645 -0.221829 -0.229966 -0.246818 0.181989 0.191057 0.208215 0.230508 0.182938 0.191179 0.221880 0.202116 0.192793 0.215098 0.219686 0.194742 0.244586 0.192418 0.220227 0.256785 0.252291 0.238130 0.256630 0.228773 0.230356 0.232053 0.266192 0.223275 0.223031 0.225857</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S N N C C 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="24">0.196409 -0.103553 -0.089990 0.063135 0.017088 0.054090 0.031290 0.008876 -0.041528 0.534695 0.117720 -0.066847 -0.405504 -0.180822 -0.211442 0.449962 0.008191 -0.011289 -0.013913 -0.216662 -0.113454 0.001446 -0.006935 -0.020961</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">-1.87126916e-01 7.59167655e-02 5.94703691e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97215838e+02 3.53053005e+01 2.36811631e+02 2.41161073e+01 -1.88192634e+01 2.10886862e+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">-18.6511 -8.5986 -0.0012 -0.0009 -0.0006 7.2137 14.2888 25.8387 35.0015</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">11.4532 25.6065 34.9489 45.8779 57.3570 63.1453 88.8426 125.3741 138.8625 180.7125 198.8552 209.5947 229.7639 250.9829 266.6528 276.4223 291.3126 311.6722 324.4834 330.7660 350.2890 397.8962 406.9233 415.1058 422.9744 439.3344 464.0497 478.8091 491.5661 544.1432 563.9609 595.8853 606.4883 614.3776 620.0760 644.8694 660.7320 705.3871 740.3881 744.1392 762.2923 764.9026 779.2974 796.1366 808.3330 838.5313 847.2228 861.0399 870.0831 884.7126 913.7898 924.9683 942.3124 955.6530 962.8674 983.2617 988.7139 989.6130 994.5776 1003.0671 1009.7703 1021.2890 1026.6816 1031.3778 1038.9369 1053.9424 1064.3310 1076.5005 1090.8739 1100.3375 1124.1566 1129.3321 1135.7037 1145.2626 1152.4150 1169.0574 1169.5408 1174.2546 1179.7066 1199.2636 1202.7807 1210.9186 1216.2214 1238.1966 1251.2649 1263.0459 1272.8969 1279.9543 1289.0782 1307.2206 1309.1858 1313.7004 1337.2496 1338.3818 1349.5456 1356.5930 1362.8413 1366.3216 1379.0646 1381.6157 1392.7795 1394.4403 1423.5105 1432.7507 1433.5070 1439.5023 1450.3962 1451.7844 1460.2443 1462.0812 1466.6504 1473.6531 1476.2474 1482.4054 1572.3661 1593.2422 1593.8496 1614.2397 2806.2478 2839.3754 2842.0628 2854.9440 2859.0487 2875.9874 2964.6912 2984.2547 2987.6826 3010.8816 3025.2891 3031.2989 3041.5617 3049.6275 3052.6757 3068.1414 3084.3131 3111.0718 3117.5275 3120.8504 3132.2692 3134.5205 3146.3985 3146.6236 3160.0998 3164.0636</array>
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                        x3="5.499173"
                        y3="-0.737034"
                        z3="1.907992"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.036626"
                        y3="-3.183641"
                        z3="-1.655302"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.216636"
                        y3="-2.708583"
                        z3="0.528513"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.329297"
                        y3="0.815605"
                        z3="2.20869"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.681953"
                        y3="-1.443263"
                        z3="-1.097108"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.506638"
                        y3="1.040327"
                        z3="0.990294"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.870705"
                        y3="-1.227952"
                        z3="-2.337538"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.787153"
                        y3="0.016547"
                        z3="-1.288829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.3030999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26N2S/c1-2-7-18(8-3-1)17-22-12-14-23(15-13-22)20-10-6-16-24-21-11-5-4-9-19(20)21/h1-5,7-9,11,20H,6,10,12-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,19,11,20,21,15,9,17,7,8,5,6,14,12,16,10,4,13,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,18.3,19.3,21.3/rA:50SNNCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s3s5;s3s6;s4;s4;s9;s3;s1s10;s1s11;s10;s12;s13;s15;s17s18;s16;s16;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
