<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268831</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.4099"
                        y3="1.90097"
                        z3="0.49857"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.75848"
                        y3="-1.02218"
                        z3="-1.01181"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.05235"
                        y3="-0.52416"
                        z3="-0.56585"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31772"
                        y3="-1.98713"
                        z3="-0.44791"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.61708"
                        y3="-2.11679"
                        z3="0.38143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55174"
                        y3="-2.58903"
                        z3="-1.85226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.04236"
                        y3="-3.58488"
                        z3="0.49794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97734"
                        y3="-4.05954"
                        z3="-1.7445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.23812"
                        y3="-4.21926"
                        z3="-0.88532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.17894"
                        y3="0.17612"
                        z3="0.72501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.14613"
                        y3="-0.22516"
                        z3="-1.48037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.15525"
                        y3="1.76651"
                        z3="0.29156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6641"
                        y3="0.17495"
                        z3="-0.09118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97006"
                        y3="2.4038"
                        z3="1.23084"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.40658"
                        y3="1.54397"
                        z3="-0.16752"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.69598"
                        y3="1.10523"
                        z3="-0.81222"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.69974"
                        y3="-0.32604"
                        z3="0.70499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.35755"
                        y3="2.37889"
                        z3="1.05474"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.19694"
                        y3="2.42912"
                        z3="0.57349"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.08558"
                        y3="1.0774"
                        z3="-0.97431"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.48758"
                        y3="0.56814"
                        z3="1.43573"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.91389"
                        y3="1.71493"
                        z3="-0.04449"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.23639"
                        y3="1.94376"
                        z3="1.37334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.50304"
                        y3="-2.55612"
                        z3="0.06197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47852"
                        y3="-1.68534"
                        z3="1.39339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.42368"
                        y3="-1.52055"
                        z3="-0.09081"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.32901"
                        y3="-2.00649"
                        z3="-2.38352"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.36472"
                        y3="-2.52031"
                        z3="-2.46831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.97967"
                        y3="-3.65526"
                        z3="1.08167"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.28372"
                        y3="-4.1546"
                        z3="1.06871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.15099"
                        y3="-4.65867"
                        z3="-1.3145"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.15549"
                        y3="-4.46941"
                        z3="-2.75653"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.10117"
                        y3="-3.74862"
                        z3="-1.39437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.49133"
                        y3="-5.29032"
                        z3="-0.7791"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4213"
                        y3="-0.31736"
                        z3="1.52218"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.22001"
                        y3="0.27603"
                        z3="1.10915"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.92421"
                        y3="-0.61745"
                        z3="-2.49812"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.2908"
                        y3="0.87644"
                        z3="-1.57121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53646"
                        y3="2.91608"
                        z3="2.09016"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.6011"
                        y3="1.9321"
                        z3="-0.7941"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.04393"
                        y3="0.61109"
                        z3="-1.53676"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.89673"
                        y3="-1.39675"
                        z3="0.75965"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.00452"
                        y3="2.87542"
                        z3="1.77552"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.99996"
                        y3="3.49933"
                        z3="0.52421"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.52099"
                        y3="0.56309"
                        z3="-1.82892"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.2986"
                        y3="0.19116"
                        z3="2.05711"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.99441"
                        y3="1.69584"
                        z3="-0.17665"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.85044"
                        y3="2.63524"
                        z3="1.94688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.3506999999998</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/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16927.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=000268831.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268831</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 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 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="48">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">10 12 11 13 4 10 11 5 6 24 7 25 26 8 27 28 9 29 30 9 31 32 33 34 35 36 37 38 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8366 1.7627 1.8586 1.7609 1.5137 1.474 1.4567 1.5469 1.5457 1.1213 1.5329 1.1088 1.1087 1.5346 1.1071 1.1064 1.5343 1.1065 1.1072 1.534 1.1076 1.1063 1.107 1.1057 1.1132 1.1142 1.1131 1.1148 1.3972 1.3957 1.3951 1.3991 1.3988 1.0904 1.399 1.0918 1.3993 1.0928 1.3979 1.09 1.3995 1.0884 1.3985 1.0893 1.399 1.0883 1.3998 1.089 1.0887 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 1 1 1 3 3 35 2 2 2 3 3 37 1 1 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">12 13 10 11 11 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 3 35 36 35 36 36 3 37 38 37 38 38 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">105.0875 106.6437 114.3266 115.5227 112.8163 109.1561 110.0343 110.2982 109.1039 109.1779 109.0483 110.7357 110.5925 109.7353 109.7539 110.2182 105.6887 110.5676 109.7169 110.8723 110.0705 109.1671 106.3594 111.2758 109.6359 109.9924 109.9526 109.8418 106.0063 111.5319 109.797 109.5981 109.8421 109.9635 105.9552 110.9173 109.7707 110.0668 109.8119 110.052 106.1091 108.0997 109.3736 104.9435 111.7282 115.1374 107.2574 113.8953 104.6157 109.3733 110.6083 110.5746 107.4362 117.6241 120.8386 121.4531 122.9274 115.7706 121.276 119.0564 120.8096 120.134 119.1823 121.0928 119.7249 119.063 120.4896 120.4465 119.0514 120.9332 120.0154 120.1076 119.8747 120.0177 120.2155 119.7015 120.083 120.128 119.8458 120.0253 120.2767 119.7712 119.952 120.1894 119.8794 119.9311 119.9965 120.0214 119.9821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">12 12 12 10 10 13 13 13 11 11 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">10 10 10 12 12 11 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">3 35 36 14 16 3 37 38 15 17 5 6 24 5 6 24 1 35 36 1 35 36 2 37 38 2 37 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">70.5905 -51.2654 -166.0576 118.7709 -64.5165 -95.3356 143.7751 28.9439 -21.0723 160.7637 55.0801 174.7797 -64.8717 -171.4928 -51.7932 68.5554 -145.1693 -24.7754 97.8919 80.1481 -159.458 -36.7906 -61.2738 56.2075 175.0952 72.8412 -169.6775 -50.7899 178.7709 -59.3384 56.873 58.4981 -179.6112 -63.3998 -60.5894 61.3013 177.5127 -177.9555 -56.365 60.8205 -58.2242 63.3663 -179.4482 60.944 -177.4655 -60.2801 -57.3642 -179.2174 64.5925 -179.7454 58.4014 -57.7886 64.2501 -57.6032 -173.7932 57.1195 -64.8751 179.1307 -64.2621 173.7433 57.749 179.3485 57.3539 -58.6403 54.9524 -66.5784 176.9852 176.6216 55.0907 -61.3457 -67.0916 171.3776 54.9412 -54.9273 66.5793 -176.9687 67.0412 -171.4522 -55.0002 -176.7274 -55.2208 61.2312 176.5125 -3.4023 -0.1787 179.9065 -176.8758 3.4751 -0.2903 -179.9395 -178.4108 1.5937 -0.3454 179.6591 178.2125 -1.7351 0.0156 -179.9319 0.4352 -179.6829 -179.6494 0.2325 0.3792 -179.6827 -179.6253 0.3128 0.5043 -179.8356 -179.8464 -0.1863 0.2825 -179.8307 -179.7694 0.1173 -0.2235 179.8537 179.8948 -0.028 -0.087 179.8791 179.9752 -0.0587 -0.2525 179.6703 -179.9119 0.0108 -0.248 179.7859 179.8654 -0.1007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">279</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 94951 LenC2= 16555 LenP2D= 49894.</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= 296 RedAO= T EigKep= 9.79D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 17 out of a maximum of 279</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="138">0.00405 0.00441 0.00493 0.00519 0.00555 0.00673 0.00787 0.00922 0.01204 0.01344 0.01599 0.01827 0.01909 0.01975 0.01984 0.02062 0.02096 0.02099 0.02100 0.02101 0.02101 0.02103 0.02105 0.02107 0.02111 0.02113 0.02128 0.02131 0.02136 0.02178 0.02335 0.03679 0.03811 0.03943 0.04067 0.04202 0.04762 0.04823 0.04896 0.05201 0.05500 0.05606 0.05967 0.06269 0.06505 0.06684 0.06744 0.07945 0.07976 0.08010 0.08097 0.08199 0.08318 0.08657 0.09457 0.11787 0.12028 0.12196 0.13807 0.14119 0.14204 0.14582 0.15715 0.15900 0.15957 0.15999 0.15999 0.16000 0.16000 0.16002 0.16010 0.16042 0.16208 0.16870 0.19028 0.21292 0.21496 0.21934 0.22004 0.22014 0.22107 0.22990 0.23219 0.23348 0.23604 0.24491 0.25142 0.25824 0.26607 0.26894 0.27510 0.27740 0.28610 0.28736 0.29262 0.29331 0.29919 0.31511 0.31598 0.32212 0.32290 0.32407 0.32636 0.32852 0.32864 0.32904 0.32920 0.32925 0.32957 0.32986 0.33020 0.33076 0.33998 0.34513 0.34574 0.34756 0.34803 0.34898 0.34929 0.34966 0.35002 0.35015 0.35077 0.36365 0.38178 0.39400 0.41718 0.41720 0.42027 0.42826 0.45625 0.45762 0.45824 0.45845 0.45891 0.46187 0.46664 0.49557</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.67557685D-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">0.00136721 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000047 0.000008 0.005924 0.001367</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">-1.002395e-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">10 12 11 13 4 10 11 5 6 24 7 25 26 8 27 28 9 29 30 9 31 32 33 34 35 36 37 38 14 16 15 17 18 39 19 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.94 1.8431 2.0112 1.8411 1.5007 1.4504 1.42 1.5515 1.5475 1.1162 1.5469 1.1059 1.1075 1.5491 1.1098 1.1061 1.5463 1.1067 1.1102 1.546 1.1095 1.1069 1.1096 1.1071 1.0988 1.1062 1.0962 1.1014 1.4162 1.4152 1.4178 1.4187 1.4142 1.0954 1.4137 1.0957 1.415 1.0944 1.4135 1.0953 1.4153 1.0959 1.4147 1.0959 1.4145 1.0959 1.415 1.096 1.0959 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 1 1 1 3 3 35 2 2 2 3 3 37 1 1 14 2 2 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">12 13 10 11 11 5 6 24 6 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 3 35 36 35 36 36 3 37 38 37 38 38 14 16 16 15 17 17 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">100.5924 101.7967 116.4744 121.8654 115.3882 110.9421 112.9324 108.2429 109.5585 108.164 106.7995 111.2567 110.8469 108.3145 109.8709 110.1246 106.2951 110.5692 109.3811 110.596 109.2196 109.2392 107.7793 111.1853 109.5899 109.5151 110.4523 109.2705 106.7203 111.9518 109.0669 109.2991 109.3112 110.4031 106.6579 110.8177 109.1734 110.4377 109.2583 110.1468 106.9144 114.8219 106.8461 101.3126 110.8231 112.7465 109.7554 116.0657 101.8831 103.8285 113.1377 110.4639 110.8361 119.9732 119.9739 120.0366 121.4734 118.9043 119.5773 119.9268 119.51 120.5597 120.0575 120.0387 119.8933 119.8803 119.3682 120.7513 120.087 119.4599 120.453 120.1288 119.7373 120.1319 120.3906 119.486 120.1181 120.1844 119.7063 120.1092 120.3426 119.5377 120.1171 119.8407 120.0583 120.0992 119.5236 120.2346 120.2412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="129">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">12 12 12 10 10 13 13 13 11 11 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 12 12 39 39 13 13 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">10 10 10 12 12 11 11 11 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">3 35 36 14 16 3 37 38 15 17 5 6 24 5 6 24 1 35 36 1 35 36 2 37 38 2 37 38 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 18 39 18 39 20 41 20 41 19 40 19 40 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">69.7688 -53.5488 -168.4296 87.1196 -94.3531 -90.6764 145.9605 30.7381 -55.4983 126.9541 69.1404 -167.4153 -49.3881 -139.986 -16.5417 101.4855 -134.0672 -12.9008 110.5746 73.1635 -165.6702 -42.1948 -75.2164 42.0614 166.9739 75.9498 -166.7725 -41.86 -176.5703 -53.9955 62.2555 58.0695 -179.3558 -63.1047 -57.994 64.5808 -179.1682 178.2636 -61.4224 57.1321 -57.5303 62.7837 -178.6618 59.3953 179.7093 -61.7362 -56.774 -179.1663 64.0823 -179.9095 57.6981 -59.0533 63.3349 -59.0574 -175.8088 56.6522 -64.4492 179.2945 -63.7583 175.1403 58.884 178.5849 57.4836 -58.7728 54.2737 -66.1105 176.6123 176.1659 55.7817 -61.4955 -66.7263 172.8895 55.6123 -54.5769 65.7568 -177.0849 66.3832 -173.2831 -56.1248 -176.5893 -56.2556 60.9027 179.0791 -0.2431 0.5528 -178.7695 -178.8401 1.0189 -0.3137 179.5452 -178.9674 -0.1484 -1.4361 177.3829 177.8929 -2.233 0.2979 -179.8279 -0.3448 -179.831 178.9703 -0.516 1.4003 -179.4333 -177.4204 1.746 -0.134 179.7563 -179.9911 -0.1007 0.8882 -179.6978 -178.9847 0.4293 -0.1018 -179.6236 179.3824 -0.1394 -0.2143 179.5088 -179.3754 0.3477 0.3417 179.8633 -179.5482 -0.0266 -0.9304 179.3465 179.659</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.409895"
                                 y3="1.900972"
                                 z3="0.498571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.758479"
                                 y3="-1.022182"
                                 z3="-1.011807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.05235"
                                 y3="-0.524164"
                                 z3="-0.565854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.317718"
                                 y3="-1.987134"
                                 z3="-0.447914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.617082"
                                 y3="-2.116788"
                                 z3="0.381431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.551743"
                                 y3="-2.589026"
                                 z3="-1.852256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.042362"
                                 y3="-3.584883"
                                 z3="0.497936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.977336"
                                 y3="-4.059537"
                                 z3="-1.744496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.238124"
                                 y3="-4.219259"
                                 z3="-0.885318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.178942"
                                 y3="0.176118"
                                 z3="0.725005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.146128"
                                 y3="-0.22516"
                                 z3="-1.480372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.155249"
                                 y3="1.766513"
                                 z3="0.29156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.664102"
                                 y3="0.174949"
                                 z3="-0.091179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.970056"
                                 y3="2.403797"
                                 z3="1.230841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.406581"
                                 y3="1.543972"
                                 z3="-0.167521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.695984"
                                 y3="1.105227"
                                 z3="-0.812221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.699742"
                                 y3="-0.326039"
                                 z3="0.704988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.357548"
                                 y3="2.378888"
                                 z3="1.054739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.196937"
                                 y3="2.429116"
                                 z3="0.573494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.085575"
                                 y3="1.077401"
                                 z3="-0.974314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.487582"
                                 y3="0.568142"
                                 z3="1.435733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.913894"
                                 y3="1.714929"
                                 z3="-0.044494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.23639"
                                 y3="1.943759"
                                 z3="1.373341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.503043"
                                 y3="-2.556116"
                                 z3="0.061974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.478515"
                                 y3="-1.685335"
                                 z3="1.393385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.42368"
                                 y3="-1.520552"
                                 z3="-0.090808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.329012"
                                 y3="-2.006491"
                                 z3="-2.383515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.364716"
                                 y3="-2.520305"
                                 z3="-2.468313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.979668"
                                 y3="-3.655263"
                                 z3="1.081667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.283723"
                                 y3="-4.154604"
                                 z3="1.068706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.150989"
                                 y3="-4.658667"
                                 z3="-1.314498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.155489"
                                 y3="-4.469407"
                                 z3="-2.756533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.101166"
                                 y3="-3.74862"
                                 z3="-1.394367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.491332"
                                 y3="-5.290317"
                                 z3="-0.779098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.421296"
                                 y3="-0.317357"
                                 z3="1.522175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.220008"
                                 y3="0.276029"
                                 z3="1.109152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.924208"
                                 y3="-0.617453"
                                 z3="-2.498122">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.290798"
                                 y3="0.876438"
                                 z3="-1.571208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.536457"
                                 y3="2.916079"
                                 z3="2.09016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.601104"
                                 y3="1.932101"
                                 z3="-0.794095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.043926"
                                 y3="0.611088"
                                 z3="-1.536762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.89673"
                                 y3="-1.396747"
                                 z3="0.759651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.004523"
                                 y3="2.875423"
                                 z3="1.775516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.999958"
                                 y3="3.499334"
                                 z3="0.524211">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.520992"
                                 y3="0.56309"
                                 z3="-1.828915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.298603"
                                 y3="0.191155"
                                 z3="2.057109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.994407"
                                 y3="1.695843"
                                 z3="-0.176645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.85044"
                                 y3="2.63524"
                                 z3="1.94688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.3506999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  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="296">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4009</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.7752 -150.1126 -149.0207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7700 6.6487 2.6255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5277 -1.8098 -0.7179 2.7700 6.6487 2.6255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.3654 31.2728 34.5143 -9.0882 34.5049 63.8343 -30.6565 14.2825 26.6449 -14.4924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8071.4861 -4159.3824 -1135.1616 -325.7416 81.9490 -123.6011 -468.6313 -228.3203 -496.0561 -2046.3105 -1560.9369 -875.3492 -82.9751 -93.0167 -75.9771</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="-0.21163"
                                 y3="1.941566"
                                 z3="0.65141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.988008"
                                 y3="-1.123967"
                                 z3="-1.202676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.192531"
                                 y3="-0.672343"
                                 z3="-0.459473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.437984"
                                 y3="-2.029086"
                                 z3="-0.341391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.943707"
                                 y3="-1.911822"
                                 z3="0.013787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.272496"
                                 y3="-2.884297"
                                 z3="-1.620464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.581199"
                                 y3="-3.305899"
                                 z3="0.221288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.903469"
                                 y3="-4.285315"
                                 z3="-1.423828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.395569"
                                 y3="-4.196905"
                                 z3="-1.028754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.33469"
                                 y3="0.08381"
                                 z3="0.770026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.14201"
                                 y3="-0.372489"
                                 z3="-1.471869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.036393"
                                 y3="1.747733"
                                 z3="0.47859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.817513"
                                 y3="0.236668"
                                 z3="-0.28051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.85055"
                                 y3="1.654596"
                                 z3="1.63363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.864446"
                                 y3="1.557512"
                                 z3="-0.793683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.62616"
                                 y3="1.723416"
                                 z3="-0.807637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.466261"
                                 y3="-0.06178"
                                 z3="0.945347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.252519"
                                 y3="1.525488"
                                 z3="1.500085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.528315"
                                 y3="2.574853"
                                 z3="-0.070692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0297"
                                 y3="1.599222"
                                 z3="-0.937346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.148943"
                                 y3="0.954658"
                                 z3="1.651596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.844035"
                                 y3="1.496523"
                                 z3="0.214605">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="5.174651"
                                 y3="2.278425"
                                 z3="1.152262">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.072267"
                                 y3="-2.580908"
                                 z3="0.483913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.087409"
                                 y3="-1.294147"
                                 z3="0.919797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.455216"
                                 y3="-1.377803"
                                 z3="-0.810737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.771333"
                                 y3="-2.375077"
                                 z3="-2.471056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.797558"
                                 y3="-2.999084"
                                 z3="-1.876042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.656186"
                                 y3="-3.19084"
                                 z3="0.458012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.11249"
                                 y3="-3.801371"
                                 z3="1.097279">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.345619"
                                 y3="-4.826139"
                                 z3="-0.631787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.78473"
                                 y3="-4.873779"
                                 z3="-2.353737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.972691"
                                 y3="-3.765601"
                                 z3="-1.872685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.802072"
                                 y3="-5.210151"
                                 z3="-0.845091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.254852"
                                 y3="-0.370489"
                                 z3="1.578374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.388889"
                                 y3="0.187567"
                                 z3="1.088909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.871572"
                                 y3="-0.783592"
                                 z3="-2.45143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.306994"
                                 y3="0.71464"
                                 z3="-1.535247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.386886"
                                 y3="1.694663"
                                 z3="2.62526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.402872"
                                 y3="1.787022"
                                 z3="-1.760555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.987321"
                                 y3="1.803663"
                                 z3="-1.692622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.431183"
                                 y3="-1.083457"
                                 z3="1.338596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.879834"
                                 y3="1.456457"
                                 z3="2.395996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.550846"
                                 y3="3.594522"
                                 z3="-0.47152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.483753"
                                 y3="1.584726"
                                 z3="-1.93465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.651261"
                                 y3="0.712993"
                                 z3="2.595293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.931133"
                                 y3="1.40264"
                                 z3="0.112581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.695227"
                                 y3="3.067172"
                                 z3="1.706448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.3506999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.454168 4.609857 6.719020 7.241109 5.493289 5.711078 7.569411 8.396531 7.098532 7.739003 3.147442 4.346054 6.521662 5.649337 0.000000 4.348113 2.992858 4.248245 5.597221 6.739113 5.945518 8.103991 7.451928 8.364498 4.326490 3.139797 5.882255 2.183130 7.116412 1.095704 6.104206 3.445399 8.324974 2.177829 7.480380 3.922291 8.485112 3.444587 5.933750 6.842594 6.725732 5.937328 5.450487 8.918041 8.355631 7.684998 7.890129 8.455294 9.396799 5.402060 3.838468 3.673260 2.365053 7.263966 0.000000 2.943906 5.793528 3.521792 4.349280 4.088834 4.992274 5.488476 6.190528 6.050967 3.796612 3.817994 2.172486 6.176215 3.439671 5.925526 1.094419 7.217165 3.924522 6.758617 2.187133 7.926592 3.448574 7.720920 5.310713 4.053539 3.334422 4.421137 5.554779 5.688180 6.262237 6.911933 6.817003 5.658628 7.111660 4.292761 4.663418 3.929752 3.473219 4.337699 5.390647 0.000000 5.583788 2.922749 4.622579 5.236923 6.563576 5.841546 7.440506 6.807451 7.867811 4.297329 4.384387 7.112298 2.177343 7.785089 3.441296 7.892461 1.095307 9.068591 3.921576 9.163145 2.183359 9.692745 3.448147 4.687536 6.535429 7.220025 6.576314 5.216009 8.403691 7.089778 6.380275 7.430048 8.504326 8.609185 4.746023 3.306569 5.208171 4.610063 7.473922 4.347621 7.662958 0.000000 5.007100 9.028399 6.197934 6.274738 5.063701 7.496777 5.717789 7.960558 7.061232 5.631980 7.387018 3.441867 9.181254 2.176800 9.308422 3.926013 9.579088 1.095878 9.790232 3.443005 10.068878 2.182053 10.164408 6.669309 4.188392 4.918835 7.432943 8.386593 5.181744 6.081909 8.318509 8.910765 7.009188 7.698403 5.039514 6.528051 7.848187 7.367619 2.514775 9.273049 5.020357 9.708980 0.000000 5.164727 5.024062 6.099278 7.518665 8.528456 8.158419 9.947958 9.630591 10.453207 5.625167 5.325227 6.906885 3.442303 7.935718 2.173556 7.424515 3.922144 9.255666 1.095854 8.821791 3.440091 9.650707 2.181263 7.688073 8.360699 8.597906 8.243776 7.715924 10.689272 10.077719 9.742103 10.184460 10.617828 11.477248 6.558819 4.903086 6.051858 4.466298 7.831452 2.499303 6.888098 5.017402 10.086214 0.000000 5.006603 7.981229 5.397976 5.653880 4.740684 6.148623 5.673270 6.894691 6.213568 5.725855 5.974451 3.440911 8.571141 3.924902 8.425852 2.177165 9.545057 3.443019 9.255921 1.095896 10.297911 2.181027 10.163416 6.630179 4.709378 3.762276 5.454341 6.993354 5.405158 6.620085 7.740852 7.454576 5.559959 7.084176 5.835050 6.751436 5.878393 5.869355 5.020131 7.891140 2.517675 9.864554 4.350613 9.370379 0.000000 6.297742 4.989180 6.406909 7.295342 8.440223 8.111967 9.463657 9.170655 10.099123 5.656271 6.168746 8.040594 3.443800 8.607683 3.923147 9.006474 2.174126 9.997223 3.440204 10.343401 1.096034 10.790405 2.181759 6.814169 8.168410 9.038110 8.743785 7.571709 10.316804 9.104909 8.778303 9.855298 10.695475 10.880198 6.090175 4.551163 7.110176 5.994499 8.097924 5.018187 8.827440 2.509006 10.559187 4.349651 11.135475 0.000000 5.770052 9.362944 6.490922 6.492882 5.186037 7.307629 5.779638 7.745373 6.719953 6.436776 7.462634 3.927092 9.825992 3.444861 9.838632 3.445656 10.532987 2.181285 10.526525 2.180926 11.195416 1.095904 11.188672 7.214385 4.764291 4.545919 6.897091 8.282818 5.137584 6.529426 8.399389 8.483020 6.277290 7.378155 6.124761 7.484139 7.591480 7.455143 4.354368 9.527856 4.355827 10.726667 2.514381 10.724617 2.513805 11.865552 0.000000 6.105002 5.775612 6.996774 8.232969 9.274093 9.061018 10.550875 10.363421 11.212008 6.205860 6.531826 7.938924 3.935170 8.662042 3.446954 8.796123 3.446734 10.068615 2.182266 10.184240 2.182694 10.759581 1.095556 8.063069 8.955968 9.618926 9.427938 8.580259 11.321229 10.416737 10.210951 11.024230 11.603007 12.133776 6.872944 5.217090 7.442041 5.941346 8.249155 4.348998 8.495391 4.354405 10.719226 2.516197 10.911777 2.516771 11.852566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2802140 0.1454737 0.1063088</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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 94951 LenC2= 16471 LenP2D= 49514.</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= 296 RedAO= T EigKep= 1.09D-03 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 281 282 282 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1626.21935512017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.32692996851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107574848342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.63232964753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305399679021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.62977886968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002550777854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65109033331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021311463630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65495966385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003869330545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65501059098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050927129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65502791479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017323813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65514781782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119903029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515587979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008061971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515380600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002073794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515649119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002685196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515654762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515654850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515654853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.65515654859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1626.65515655</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">1.621047793483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.237509383319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.781291892553e+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=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</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">-7.05593842e-01 -6.04921590e-01 1.68697276e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 16 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034225725 0.035169326 0.010007953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825200 -0.035307452 -0.017281496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005299725 -0.013936072 0.005205365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998738 0.010511785 -0.003367474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211655 0.000967270 0.003655410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005974759 -0.000387311 -0.000723724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005285934 -0.002392393 0.005735559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011296 -0.005254314 -0.006445349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003327047 -0.006461448 0.000132274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128171 -0.013794914 0.002958037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019854049 0.010789902 -0.011901752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003533769 -0.004272626 0.000920258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491110 0.004156289 0.002229774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004931661 0.005195161 0.007766557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002863957 0.010559614 -0.001898412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002353965 -0.006508515 -0.012453744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008422971 -0.003783081 0.005892363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006334747 0.004953777 0.005926291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002858660 0.009026678 -0.001017225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208256 -0.005043379 -0.006655325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904336 -0.003977813 0.004407722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011818601 -0.000160737 -0.000921720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007103844 0.008126820 0.006609411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002136899 0.001200689 -0.002020319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329804 -0.004827042 -0.001121682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106020 -0.000856604 -0.001300248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691745 0.001576394 0.001603571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194194 -0.002121917 0.000763732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594201 0.000275378 0.000493916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922054 -0.000736786 -0.000214307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790423 0.000170891 0.001585133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062966 -0.000121608 -0.001000158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579357 0.002039059 -0.000613640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000115448 -0.001381870 0.000144782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005757307 0.005469850 -0.009566586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002817506 -0.000700803 -0.003939782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673293 0.004197723 0.009029398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004464676 -0.008599519 0.002052006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002976590 0.000483456 0.001613524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241399 0.002515547 0.000017172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001737345 0.001302885 0.000712467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779462 -0.003717350 -0.000482377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003011310 0.002301368 0.003374503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930722 0.004164274 -0.000344378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112707 -0.002227699 -0.004294272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003320453 -0.001854846 0.002665517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004981488 0.000072867 -0.000602625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772437 0.003199097 0.002663900</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035307452</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007208078</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67891147110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895658392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045112827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895659876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895679852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895683498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895683910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895683924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895683924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895683930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1626.67895684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.619964359988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.162181419997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.744407970974e+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=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</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"/>
                  </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="296">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-88.072364 -88.061196 -14.016251 -9.951810 -9.949438 -9.937756 -9.935038 -9.930194 -9.914271 -9.914007 -9.913635 -9.913566 -9.912548 -9.905240 -9.905200 -9.904242 -9.903827 -9.902844 -9.897647 -9.895129 -9.892387 -9.891540 -9.889305 -7.673314 -7.662082 -5.696682 -5.691964 -5.685124 -5.682286 -5.680534 -5.671766 -0.865079 -0.784424 -0.775692 -0.752540 -0.713328 -0.700298 -0.680941 -0.675558 -0.673956 -0.672211 -0.662675 -0.628809 -0.599973 -0.571719 -0.550985 -0.547681 -0.542793 -0.531702 -0.523681 -0.509034 -0.495091 -0.465285 -0.461292 -0.452151 -0.434553 -0.417260 -0.408400 -0.406135 -0.400857 -0.398943 -0.395259 -0.388035 -0.386604 -0.379803 -0.374315 -0.371504 -0.366783 -0.350633 -0.347335 -0.337063 -0.333627 -0.328570 -0.324456 -0.322850 -0.309106 -0.307007 -0.304575 -0.300803 -0.298824 -0.281891 -0.278942 -0.275696 -0.269162 -0.262670 -0.234522 -0.232155 -0.228124 -0.224052 -0.195535 -0.188436 -0.170071 -0.052930 -0.044751 -0.040495 -0.036136 0.001794 0.022625 0.027998 0.033497 0.077897 0.083568 0.092713 0.095823 0.099271 0.101773 0.106547 0.109432 0.113643 0.116920 0.122818 0.126102 0.130642 0.131648 0.135306 0.137466 0.141877 0.143473 0.144332 0.149036 0.152242 0.158698 0.161042 0.172771 0.181206 0.181797 0.182420 0.186159 0.195211 0.199672 0.201810 0.212524 0.215978 0.218352 0.223103 0.224969 0.233067 0.240037 0.246412 0.252749 0.254603 0.266060 0.267011 0.270411 0.274858 0.279559 0.291647 0.294934 0.300092 0.315710 0.320584 0.321243 0.323787 0.329103 0.329980 0.340113 0.343470 0.350764 0.354266 0.361550 0.363372 0.366205 0.369677 0.370561 0.371086 0.376416 0.381583 0.384482 0.392357 0.400915 0.406345 0.409092 0.410643 0.415967 0.416573 0.421442 0.424111 0.428358 0.432978 0.438331 0.446218 0.446821 0.453904 0.458219 0.471077 0.472804 0.487283 0.489492 0.490975 0.497228 0.510086 0.528532 0.532086 0.536794 0.562435 0.573622 0.578513 0.596024 0.597416 0.605608 0.612526 0.618049 0.621168 0.628641 0.647265 0.648369 0.672962 0.687731 0.692676 0.697240 0.713659 0.715295 0.729928 0.742902 0.760578 0.766135 0.800166 0.818249 0.844108 0.852545 0.862069 0.904885 0.906067 0.911055 0.917629 0.924598 0.939619 0.948686 0.956123 0.968985 0.971492 0.978845 1.003067 1.009794 1.026659 1.027466 1.055624 1.062604 1.064274 1.083443 1.105350 1.110016 1.123771 1.128337 1.136915 1.145311 1.153835 1.171642 1.179986 1.202317 1.218032 1.235638 1.246715 1.251909 1.268079 1.272349 1.303435 1.324293 1.332435 1.338211 1.410188 1.470587 1.483550 1.489537 1.610547 5.166672 5.171753 5.199293 5.202712 5.255625 5.284374 7.453865 7.489955 22.295556 22.298535 22.456813 22.518859 22.532346 22.537135 22.548018 22.554779 22.580561 22.601198 22.608358 22.637531 22.644415 22.654557 22.662290 22.665535 22.675291 22.704156 22.767082 22.773760 31.534788 191.697542 191.742012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="296">121.096110 121.096184 22.047543 15.957857 15.958381 15.960144 15.956171 15.956494 15.956445 15.955575 15.956422 15.955374 15.955235 15.956303 15.955966 15.955336 15.955391 15.956386 15.957085 15.958116 15.958333 15.958380 15.956845 18.392871 18.392945 17.452999 17.460512 17.453306 17.472929 17.460873 17.472275 1.787051 1.513221 1.510225 1.340088 1.765836 1.741672 1.611440 1.472444 1.483743 1.589073 1.581504 1.900698 1.927306 1.594295 1.459928 1.385784 1.457720 1.534106 1.576681 1.493271 1.174612 1.066038 1.138124 1.131746 1.281701 1.054609 1.337932 1.361033 1.287010 1.359222 1.118626 1.065480 1.096387 1.183060 1.274699 1.193482 1.326209 1.329065 1.294166 1.136968 1.237241 1.242131 1.096009 1.288281 1.356725 1.366046 1.301972 1.320174 1.213253 1.506618 1.217303 1.618504 1.534722 1.351380 1.265630 1.166246 1.304806 1.137312 1.894788 1.846968 1.845030 1.489295 1.376288 1.494055 1.380754 1.990909 1.956129 1.994270 2.192957 1.320100 1.300492 1.281360 1.545220 1.262228 1.198675 1.207081 1.255334 1.318060 1.314538 1.272944 1.201709 1.276698 1.168076 1.163347 1.122258 1.201010 1.115952 1.263568 1.397903 1.359348 1.386413 1.397569 1.394768 1.323457 1.311353 1.362256 1.431581 1.408115 1.282432 1.215510 1.209001 1.266509 1.100008 1.246840 1.176515 1.224719 1.140219 1.319210 1.328680 1.328042 1.402858 1.321586 1.323738 1.322237 1.437503 1.406033 1.420822 1.421102 1.459896 1.445318 1.556378 1.625385 1.707232 1.625235 1.662673 1.593122 1.570361 1.514517 1.681460 1.579731 1.515367 1.661700 1.565126 1.576313 1.597232 1.454831 2.144386 1.535790 1.592336 2.020367 1.931028 1.848154 1.883631 1.743109 1.539879 2.444604 2.044466 1.959048 2.270157 2.247909 1.849486 2.239414 2.340653 2.173211 2.098110 2.024511 2.163344 1.960980 2.208682 2.210174 2.312752 2.300732 2.498704 2.294680 2.155326 2.160009 2.178019 2.317954 2.301817 3.020315 2.941846 2.665993 2.437140 2.106697 1.829002 2.410171 2.231126 2.239753 2.126608 2.038607 2.215078 2.568689 2.205802 2.655456 2.653911 2.413771 2.559491 2.649107 2.798788 2.680646 2.862460 2.832427 2.917957 2.932073 2.815557 2.878369 2.996177 3.021230 3.110472 3.134999 3.037871 2.991404 3.026719 3.084416 3.056742 3.145134 3.020708 3.108097 3.046304 2.664772 2.641432 2.765693 2.659879 2.641334 2.584530 2.735502 2.663771 2.665449 2.652341 2.677288 2.752264 2.749977 2.808042 2.791709 2.759600 2.725147 2.691666 2.773734 2.733450 3.106971 2.964056 2.916512 2.929819 3.797385 13.876071 13.880543 13.852407 13.840051 13.873391 13.872426 29.740015 29.768272 57.405939 57.407122 57.413510 57.405164 57.403091 57.402017 57.407071 57.406746 57.398818 57.411421 57.410322 57.392733 57.391957 57.393357 57.383940 57.377858 57.384375 57.389668 57.381133 57.380922 80.070562 495.219596 495.275268</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.619964359988D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12067.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 02:25:01 2018</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.225695 0.211658 -0.050828 0.043115 -0.413938 -0.449604 -0.415832 -0.413310 -0.391898 -0.714521 -0.756244 -0.193351 -0.148129 -0.287126 -0.173500 -0.208187 -0.297941 -0.213720 -0.256231 -0.234539 -0.211338 -0.238383 -0.249254 0.215300 0.184617 0.230814 0.205748 0.212089 0.203577 0.197523 0.201473 0.202190 0.194202 0.201293 0.274877 0.309479 0.299781 0.277081 0.262316 0.230828 0.286155 0.250970 0.232790 0.234716 0.233870 0.231622 0.231873 0.232222</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="87">-9.93776 -9.93504 -9.93019 -9.91427 -9.91401 -9.91363 -9.91357 -9.91255 -9.90524 -9.90520 -9.90424 -9.90383 -9.90284 -9.89765 -9.89513 -9.89239 -9.89154 -9.88930 -7.67331 -7.66208 -5.69668 -5.69196 -5.68512 -5.68229 -5.68053 -5.67177 -0.86508 -0.78442 -0.77569 -0.75254 -0.71333 -0.70030 -0.68094 -0.67556 -0.67396 -0.67221 -0.66268 -0.62881 -0.59997 -0.57172 -0.55099 -0.54768 -0.54279 -0.53170 -0.52368 -0.50903 -0.49509 -0.46528 -0.46129 -0.45215 -0.43455 -0.41726 -0.40840 -0.40613 -0.40086 -0.39894 -0.39526 -0.38804 -0.38660 -0.37980 -0.37432 -0.37150 -0.36678 -0.35063 -0.34733 -0.33706 -0.33363 -0.32857 -0.32446 -0.32285 -0.30911 -0.30701 -0.30458 -0.30080 -0.29882 -0.28189 -0.27894 -0.27570 -0.26916 -0.26267 -0.23452 -0.23215 -0.22812 -0.22405 -0.19554 -0.18844 -0.17007</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.05293 -0.04475 -0.04050 -0.03614 0.00179 0.02263 0.02800 0.03350 0.07790 0.08357 0.09271 0.09582 0.09927 0.10177 0.10655 0.10943 0.11364 0.11692 0.12282 0.12610 0.13064 0.13165 0.13531 0.13747 0.14188 0.14347 0.14433 0.14904 0.15224 0.15870 0.16104 0.17277 0.18121 0.18180 0.18242 0.18616 0.19521 0.19967 0.20181 0.21252 0.21598 0.21835 0.22310 0.22497 0.23307 0.24004 0.24641 0.25275 0.25460 0.26606 0.26701 0.27041 0.27486 0.27956 0.29165 0.29493 0.30009 0.31571 0.32058 0.32124 0.32379 0.32910 0.32998 0.34011 0.34347 0.35076 0.35427 0.36155 0.36337 0.36620 0.36968 0.37056 0.37109 0.37642 0.38158 0.38448 0.39236 0.40091 0.40634 0.40909 0.41064 0.41597 0.41657 0.42144 0.42411 0.42836 0.43298 0.43833 0.44622 0.44682 0.45390 0.45822 0.47108 0.47280 0.48728 0.48949 0.49097 0.49723 0.51009 0.52853 0.53209 0.53679 0.56244 0.57362 0.57851 0.59602 0.59742 0.60561 0.61253 0.61805 0.62117 0.62864 0.64726 0.64837 0.67296 0.68773 0.69268 0.69724 0.71366 0.71530 0.72993 0.74290 0.76058 0.76613 0.80017 0.81825 0.84411 0.85255 0.86207 0.90488 0.90607 0.91105 0.91763 0.92460 0.93962 0.94869 0.95612 0.96898 0.97149 0.97885 1.00307 1.00979 1.02666 1.02747 1.05562 1.06260 1.06427 1.08344 1.10535 1.11002 1.12377 1.12834 1.13691 1.14531 1.15383 1.17164 1.17999 1.20232 1.21803 1.23564 1.24672 1.25191 1.26808 1.27235 1.30343 1.32429 1.33244 1.33821 1.41019 1.47059 1.48355 1.48954 1.61055 5.16667 5.17175 5.19929 5.20271 5.25563 5.28437 7.45387 7.48995 22.29556 22.29854 22.45681 22.51886 22.53235 22.53714 22.54802 22.55478 22.58056 22.60120 22.60836 22.63753 22.64441 22.65456 22.66229 22.66554 22.67529 22.70416 22.76708 22.77376 31.53479 191.69754 191.74201</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                        <array dataType="xsd:string"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.176294 0.107488 0.009644 0.028149 -0.390015 -0.444475 -0.403992 -0.416766 -0.390306 -0.697407 -0.690847 -0.163994 -0.158608 -0.249280 -0.217489 -0.235815 -0.288848 -0.213243 -0.217978 -0.218183 -0.209046 -0.231144 -0.240461 0.203635 0.210695 0.209797 0.194385 0.233849 0.203846 0.191662 0.197773 0.203758 0.193141 0.200747 0.275712 0.307076 0.281560 0.287427 0.253760 0.237545 0.249253 0.251334 0.229133 0.226939 0.229051 0.226248 0.229801 0.228193</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">-1.24236749e+00 -5.37152731e-01 2.03184349e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1578 -1.3653 0.5164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4788</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1728 -152.8230 -144.0290</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7495 7.8974 -3.2515</array>
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                        id="a2"
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                        y3="-1.12396732"
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                        z3="-1.7605554"/>
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                        x3="-1.98732094"
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                        z3="-1.69262165"/>
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                        id="a42"
                        x3="4.43118273"
                        y3="-1.0834565"
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                        id="a43"
                        x3="-4.87983448"
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                        id="a44"
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                        z3="-0.47151964"/>
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                        id="a45"
                        x3="-4.48375323"
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                        z3="-1.93464978"/>
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                        id="a46"
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                        id="a47"
                        x3="-5.93113297"
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                        id="a48"
                        x3="5.69522707"
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
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                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.3506999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268831</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25NS2)]</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="-0.21163"
                        y3="1.94157"
                        z3="0.65141"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.98801"
                        y3="-1.12397"
                        z3="-1.20268"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.19253"
                        y3="-0.67234"
                        z3="-0.45947"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.43798"
                        y3="-2.02909"
                        z3="-0.34139"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.94371"
                        y3="-1.91182"
                        z3="0.01379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2725"
                        y3="-2.8843"
                        z3="-1.62046"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5812"
                        y3="-3.3059"
                        z3="0.22129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90347"
                        y3="-4.28531"
                        z3="-1.42383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39557"
                        y3="-4.19691"
                        z3="-1.02875"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33469"
                        y3="0.08381"
                        z3="0.77003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.14201"
                        y3="-0.37249"
                        z3="-1.47187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03639"
                        y3="1.74773"
                        z3="0.47859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.81751"
                        y3="0.23667"
                        z3="-0.28051"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85055"
                        y3="1.6546"
                        z3="1.63363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.86445"
                        y3="1.55751"
                        z3="-0.79368"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.62616"
                        y3="1.72342"
                        z3="-0.80764"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46626"
                        y3="-0.06178"
                        z3="0.94535"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.25252"
                        y3="1.52549"
                        z3="1.50009"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.52832"
                        y3="2.57485"
                        z3="-0.07069"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0297"
                        y3="1.59922"
                        z3="-0.93735"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.14894"
                        y3="0.95466"
                        z3="1.6516"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.84403"
                        y3="1.49652"
                        z3="0.21461"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.17465"
                        y3="2.27842"
                        z3="1.15226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.07227"
                        y3="-2.58091"
                        z3="0.48391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.08741"
                        y3="-1.29415"
                        z3="0.9198"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.45522"
                        y3="-1.3778"
                        z3="-0.81074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.77133"
                        y3="-2.37508"
                        z3="-2.47106"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.79756"
                        y3="-2.99908"
                        z3="-1.87604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.65619"
                        y3="-3.19084"
                        z3="0.45801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.11249"
                        y3="-3.80137"
                        z3="1.09728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.34562"
                        y3="-4.82614"
                        z3="-0.63179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.78473"
                        y3="-4.87378"
                        z3="-2.35374"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.97269"
                        y3="-3.7656"
                        z3="-1.87269"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.80207"
                        y3="-5.21015"
                        z3="-0.84509"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.25485"
                        y3="-0.37049"
                        z3="1.57837"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.38889"
                        y3="0.18757"
                        z3="1.08891"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.87157"
                        y3="-0.78359"
                        z3="-2.45143"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.30699"
                        y3="0.71464"
                        z3="-1.53525"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.38689"
                        y3="1.69466"
                        z3="2.62526"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.40287"
                        y3="1.78702"
                        z3="-1.76056"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.98732"
                        y3="1.80366"
                        z3="-1.69262"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.43118"
                        y3="-1.08346"
                        z3="1.3386"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.87983"
                        y3="1.45646"
                        z3="2.3960"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.55085"
                        y3="3.59452"
                        z3="-0.47152"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.48375"
                        y3="1.58473"
                        z3="-1.93465"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.65126"
                        y3="0.71299"
                        z3="2.59529"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.93113"
                        y3="1.40264"
                        z3="0.11258"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.69523"
                        y3="3.06717"
                        z3="1.70645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.3506999999998</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/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17951.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=000268831-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268831</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 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 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="48">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000353 0.000097 0.065818 0.024898</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.319836e-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">2171.1301803802</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-0.21163"
                                 y3="1.941566"
                                 z3="0.65141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.988008"
                                 y3="-1.123967"
                                 z3="-1.202676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.192531"
                                 y3="-0.672343"
                                 z3="-0.459473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.437984"
                                 y3="-2.029086"
                                 z3="-0.341391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
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                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.3506999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.627590 6.639916 7.823350 7.405130 8.941657 8.575969 9.520638 4.971174 5.250987 7.323521 2.453823 8.030076 2.827146 8.190912 1.413502 9.419994 2.444685 9.558534 0.000000 4.674188 8.379532 5.524976 5.670303 4.479849 6.592271 5.308835 7.186249 6.321080 5.396614 6.493854 2.831192 8.766686 2.452061 8.766870 2.452637 9.468046 1.415341 9.438492 1.414454 10.110300 0.000000 5.419995 4.680108 6.010511 7.230997 8.338184 8.000820 9.602322 9.309268 10.197792 5.328007 5.493232 7.261861 2.839618 8.063791 2.454191 8.062375 2.453811 9.463584 1.414651 9.462973 1.415046 10.092801 0.000000 4.534471 3.669987 2.132384 1.116239 2.175510 2.153906 2.763235 2.737981 3.315090 2.692851 3.137921 4.814936 4.748678 5.272969 5.756682 5.241833 5.085874 6.049700 6.837092 6.026574 6.295741 6.392808 7.077721 0.000000 3.749722 5.503972 2.736266 2.202574 1.105905 3.503628 2.186067 3.980123 3.509675 2.790656 4.122944 3.074134 6.217092 3.128422 6.818545 3.518518 6.668581 3.602052 7.727744 3.948805 7.612979 3.985489 8.096593 2.551460 0.000000 4.264946 5.463217 2.762539 2.171101 1.107546 2.772986 2.190548 3.352227 2.828149 3.524018 3.793124 3.406868 6.498830 3.914928 6.968105 3.105928 7.261032 4.123020 8.058589 3.370120 8.326265 3.875504 8.685404 3.084113 1.771166 0.000000 5.356908 4.160133 2.806208 2.183187 2.786308 1.109797 3.375020 2.182465 2.835037 4.215925 2.944421 5.224782 5.716398 6.116360 6.306289 4.796352 6.667499 6.565289 7.638706 5.363234 7.945632 6.228079 8.374858 3.079914 3.794516 2.566452 0.000000 5.640611 2.961006 2.790421 2.196045 3.502588 1.106125 3.988600 2.179996 3.514076 4.089029 2.679740 6.008980 4.704885 6.876280 5.598202 5.930037 5.481548 7.574514 6.945978 6.732606 6.856446 7.510583 7.495443 2.504058 4.364237 3.787343 1.790208 0.000000 6.184170 7.153682 4.690120 3.513622 2.183073 3.982887 1.106740 3.509508 2.193580 5.171825 5.889841 5.197466 8.255265 5.050681 8.981842 5.178101 8.717950 4.866752 10.025408 5.003122 9.805105 4.841653 10.410501 3.778101 2.504346 2.517768 4.191335 5.031939 0.000000 6.065756 6.202690 4.186576 2.831031 2.184683 3.407746 1.110199 2.837589 2.180962 4.603305 5.380476 5.584006 7.305409 5.531725 8.247250 5.866501 7.568857 5.754772 9.280123 6.081266 8.698016 6.025623 9.490488 2.576608 2.513623 3.103493 4.070139 4.237060 1.778878 0.000000 6.889585 5.014485 4.192054 2.813604 3.385837 2.180271 2.834905 1.109512 2.180783 5.151262 4.770092 6.878041 6.564075 7.307990 7.648651 6.937468 6.952745 7.755766 8.879456 7.412900 8.295882 7.805651 9.172297 2.541747 4.232755 4.046411 3.093840 2.488605 3.849899 2.676126 0.000000 7.470494 5.442388 4.711193 3.501721 3.965046 2.181310 3.509459 1.106851 2.192838 5.965625 4.975101 7.309799 7.183006 7.923786 8.087652 7.021700 7.849344 8.235783 9.429892 7.378058 9.231568 7.978414 9.947878 3.747527 5.022625 4.170518 2.501491 2.499262 4.357003 3.850002 1.777695 0.000000 6.823948 6.554165 4.645863 3.432941 2.837971 2.851555 2.179292 2.180196 1.109645 5.721945 5.348329 6.066465 8.041147 6.456601 8.731908 5.602117 8.774828 6.403839 9.985671 5.547383 10.033062 5.962269 10.585827 4.028501 3.832723 2.664037 2.671625 3.847381 2.495930 3.092234 3.092907 2.499328 0.000000 7.752223 7.095759 5.450509 3.995222 3.514746 3.522720 2.193656 2.189738 1.107088 6.361910 6.273086 7.123942 8.591012 7.298709 9.499809 6.935899 9.085156 7.278220 10.721033 6.919765 10.366145 7.090278 11.121884 4.115944 4.354384 3.848166 3.847767 4.348450 2.550530 2.496595 2.495421 2.541422 1.780951 0.000000 2.491331 4.337984 2.108101 2.543615 2.770536 4.068428 3.983743 4.975920 5.101102 1.098806 3.354879 2.978301 4.517549 3.292669 5.129567 3.962397 4.773357 4.425178 5.854327 4.945512 5.564385 5.138696 6.056222 2.488133 2.155257 3.400608 4.547858 4.466550 4.558362 3.931059 4.974522 6.001824 5.551868 5.981960 0.000000 2.414452 3.086854 2.137336 3.208859 4.082832 4.420096 5.358980 5.619202 6.166864 1.106249 2.632906 3.813026 2.788536 4.519042 3.398424 4.698546 3.090793 5.812451 4.110937 5.954795 3.878537 6.428617 4.325239 3.124735 3.782687 4.564667 4.889484 4.392647 6.104461 5.307669 5.577326 6.495664 6.589534 7.102103 1.803576 0.000000 4.269359 2.480835 2.107455 2.778211 3.908452 2.532263 5.042527 4.058177 4.934463 3.379113 1.096213 4.842405 3.798999 6.040420 4.145623 4.606655 4.998089 6.870417 5.506254 5.656211 6.176750 6.706328 6.393671 3.533479 4.514577 3.756658 2.287432 2.290187 5.895786 5.532174 4.597264 4.413900 4.899559 5.972471 4.204617 3.707394 0.000000 2.931388 2.513342 2.079192 3.463852 4.457002 3.931208 5.862439 5.467917 6.171611 2.580234 1.101402 4.037457 2.847021 5.311353 2.793011 4.125136 4.091105 6.385836 3.997777 5.442451 4.997414 6.442708 4.962550 4.057363 4.645906 4.365485 3.839470 3.763962 6.622614 6.246393 5.852145 6.022928 6.205008 7.243196 3.648493 2.677818 1.809332 0.000000 2.947674 7.175462 4.666014 5.144467 4.474699 6.592700 5.551798 7.372637 6.932710 3.666567 5.789015 2.175742 7.004557 1.095408 7.126509 3.441346 7.271370 2.185229 7.474149 3.924297 7.634419 3.447912 7.725758 5.377110 3.454168 4.609858 6.719020 7.241109 5.493289 5.711078 7.569411 8.396532 7.098532 7.739003 3.147442 4.346054 6.521662 5.649337 0.000000 4.348113 2.992858 4.248244 5.597221 6.739113 5.945517 8.103990 7.451928 8.364498 4.326490 3.139797 5.882254 2.183130 7.116412 1.095704 6.104206 3.445398 8.324974 2.177828 7.480379 3.922291 8.485112 3.444587 5.933749 6.842593 6.725732 5.937328 5.450487 8.918041 8.355631 7.684998 7.890130 8.455294 9.396799 5.402059 3.838467 3.673261 2.365052 7.263966 0.000000 2.943906 5.793528 3.521792 4.349280 4.088834 4.992274 5.488476 6.190528 6.050967 3.796612 3.817994 2.172487 6.176215 3.439671 5.925526 1.094419 7.217166 3.924523 6.758617 2.187133 7.926592 3.448574 7.720920 5.310713 4.053539 3.334422 4.421137 5.554779 5.688180 6.262238 6.911934 6.817003 5.658629 7.111660 4.292761 4.663419 3.929752 3.473219 4.337700 5.390647 0.000000 5.583789 2.922748 4.622579 5.236923 6.563576 5.841546 7.440506 6.807451 7.867811 4.297329 4.384387 7.112298 2.177344 7.785089 3.441297 7.892461 1.095308 9.068592 3.921576 9.163145 2.183360 9.692746 3.448147 4.687536 6.535428 7.220025 6.576314 5.216009 8.403691 7.089778 6.380275 7.430048 8.504327 8.609185 4.746024 3.306569 5.208171 4.610063 7.473923 4.347621 7.662959 0.000000 5.007099 9.028398 6.197933 6.274737 5.063701 7.496777 5.717789 7.960558 7.061231 5.631980 7.387018 3.441866 9.181253 2.176799 9.308421 3.926013 9.579088 1.095877 9.790231 3.443004 10.068878 2.182053 10.164407 6.669309 4.188391 4.918835 7.432942 8.386593 5.181744 6.081909 8.318509 8.910765 7.009188 7.698403 5.039513 6.528051 7.848186 7.367619 2.514775 9.273047 5.020357 9.708980 0.000000 5.164728 5.024061 6.099278 7.518665 8.528456 8.158419 9.947958 9.630591 10.453206 5.625167 5.325226 6.906885 3.442302 7.935719 2.173556 7.424515 3.922144 9.255667 1.095854 8.821790 3.440091 9.650708 2.181264 7.688072 8.360698 8.597906 8.243776 7.715925 10.689272 10.077719 9.742104 10.184460 10.617829 11.477248 6.558819 4.903086 6.051858 4.466297 7.831452 2.499302 6.888098 5.017402 10.086213 0.000000 5.006603 7.981229 5.397976 5.653880 4.740684 6.148623 5.673270 6.894690 6.213567 5.725855 5.974451 3.440911 8.571141 3.924902 8.425851 2.177164 9.545057 3.443019 9.255920 1.095897 10.297911 2.181027 10.163415 6.630179 4.709378 3.762276 5.454341 6.993354 5.405158 6.620085 7.740852 7.454575 5.559959 7.084176 5.835050 6.751436 5.878392 5.869355 5.020131 7.891140 2.517674 9.864554 4.350612 9.370379 0.000000 6.297743 4.989179 6.406909 7.295342 8.440223 8.111966 9.463656 9.170654 10.099123 5.656271 6.168746 8.040593 3.443800 8.607683 3.923147 9.006475 2.174125 9.997224 3.440204 10.343401 1.096033 10.790405 2.181759 6.814168 8.168409 9.038110 8.743785 7.571710 10.316804 9.104908 8.778303 9.855298 10.695475 10.880198 6.090175 4.551163 7.110176 5.994499 8.097924 5.018187 8.827441 2.509006 10.559187 4.349651 11.135475 0.000000 5.770051 9.362944 6.490921 6.492882 5.186037 7.307629 5.779638 7.745372 6.719953 6.436776 7.462635 3.927092 9.825992 3.444860 9.838631 3.445656 10.532988 2.181285 10.526525 2.180926 11.195416 1.095904 11.188672 7.214385 4.764291 4.545919 6.897091 8.282818 5.137584 6.529425 8.399389 8.483020 6.277290 7.378154 6.124761 7.484139 7.591479 7.455143 4.354368 9.527856 4.355827 10.726667 2.514381 10.724617 2.513806 11.865552 0.000000 6.105002 5.775611 6.996774 8.232968 9.274093 9.061018 10.550875 10.363420 11.212008 6.205859 6.531826 7.938923 3.935170 8.662042 3.446953 8.796123 3.446734 10.068616 2.182267 10.184239 2.182693 10.759581 1.095556 8.063069 8.955967 9.618926 9.427938 8.580260 11.321229 10.416737 10.210951 11.024230 11.603007 12.133776 6.872944 5.217090 7.442041 5.941345 8.249154 4.348998 8.495391 4.354405 10.719225 2.516198 10.911777 2.516771 11.852566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.076232"
                                 y3="-2.222037"
                                 z3="0.082416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.502736"
                                 y3="1.852056"
                                 z3="-0.683517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.108989"
                                 y3="0.628686"
                                 z3="-0.18026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.999529"
                                 y3="1.725994"
                                 z3="0.324812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.433925"
                                 y3="1.197898"
                                 z3="0.590756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.063617"
                                 y3="2.939619"
                                 z3="-0.633211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.335437"
                                 y3="2.301765"
                                 z3="1.192134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.960607"
                                 y3="4.054555"
                                 z3="-0.039941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.386037"
                                 y3="3.544219"
                                 z3="0.273057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.233656"
                                 y3="-0.413982"
                                 z3="0.76794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.841264"
                                 y3="0.849536"
                                 z3="-1.212061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.754801"
                                 y3="-2.368618"
                                 z3="-0.069342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.629578"
                                 y3="0.481104"
                                 z3="-0.193095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.524664"
                                 y3="-2.796583"
                                 z3="1.039622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.926524"
                                 y3="-0.585679"
                                 z3="-1.07852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.387112"
                                 y3="-2.08346"
                                 z3="-1.302899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.250912"
                                 y3="0.526851"
                                 z3="1.081472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.927412"
                                 y3="-2.927425"
                                 z3="0.916334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.813063"
                                 y3="-1.611695"
                                 z3="-0.67882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.790236"
                                 y3="-2.220353"
                                 z3="-1.424047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.155005"
                                 y3="-0.489408"
                                 z3="1.465949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.562358"
                                 y3="-2.638525"
                                 z3="-0.315156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.432339"
                                 y3="-1.567461"
                                 z3="0.592312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.581413"
                                 y3="2.098837"
                                 z3="1.290295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.411981"
                                 y3="0.321666"
                                 z3="1.265118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.856896"
                                 y3="0.84114"
                                 z3="-0.368658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.480314"
                                 y3="2.616389"
                                 z3="-1.609703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.050836"
                                 y3="3.345154"
                                 z3="-0.815765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.353728"
                                 y3="1.900595"
                                 z3="1.35651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.94438"
                                 y3="2.598335"
                                 z3="2.187956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.494994"
                                 y3="4.436993"
                                 z3="0.891704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.001904"
                                 y3="4.905553"
                                 z3="-0.746495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.895027"
                                 y3="3.275307"
                                 z3="-0.675589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.984401"
                                 y3="4.348504"
                                 z3="0.742878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.404354"
                                 y3="-0.355205"
                                 z3="1.660611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.298403"
                                 y3="-0.387196"
                                 z3="1.066911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.45386"
                                 y3="1.469422"
                                 z3="-2.02897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.223349"
                                 y3="-0.109696"
                                 z3="-1.595431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.024021"
                                 y3="-3.03442"
                                 z3="1.984455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.484255"
                                 y3="-0.605876"
                                 z3="-2.080796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.780718"
                                 y3="-1.76071"
                                 z3="-2.154881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.022276"
                                 y3="1.35337"
                                 z3="1.762861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.519803"
                                 y3="-3.261499"
                                 z3="1.775644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.028718"
                                 y3="-2.43668"
                                 z3="-1.367142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.276452"
                                 y3="-2.002637"
                                 z3="-2.381744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.633709"
                                 y3="-0.442496"
                                 z3="2.4508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.64872"
                                 y3="-2.746239"
                                 z3="-0.411172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.125172"
                                 y3="-2.359813"
                                 z3="0.896291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H25NS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.3506999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2802141 0.1454737 0.1063088</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= 19306 NPrTT= 94951 LenC2= 16471 LenP2D= 49514.</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= 296 RedAO= T EigKep= 1.09D-03 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 282 284 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1626.28698384914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.37756498633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090581137189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.64720019535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269635209021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.64724203832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041842975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67388012432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026638085997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67891934749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005039223165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67895075429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031406808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67899737112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046616829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890205124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095319885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890763361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005582368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890602510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001608506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890866006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002634960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890873306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890873371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890873398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890873392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.67890873386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-1626.67890873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.619964618175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.162182152528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.744408445239e+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=      285538 IEndB=      285538 NGot=   939524096 MDV=   939343111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343111 LenY=   939255054</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523316 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.48D+02 9.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.05D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.21D-01 8.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.96D-04 9.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.20D-08 2.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.02D-12 1.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.83D-15 2.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 259.58 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">334.526 10.990 237.931 -18.916 -4.616 206.284</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">539.706 21.663 418.111 -53.754 -9.556 435.321</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">PT7604S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 02:56:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-88.07234 -88.06119 -14.01624 -9.95180 -9.94944 -9.93777 -9.93502 -9.93019 -9.91426 -9.91400 -9.91363 -9.91356 -9.91254 -9.90524 -9.90519 -9.90423 -9.90382 -9.90284 -9.89766 -9.89513 -9.89240 -9.89155 -9.88932 -7.67329 -7.66208 -5.69666 -5.69195 -5.68512 -5.68226 -5.68053 -5.67176 -0.86508 -0.78442 -0.77568 -0.75256 -0.71332 -0.70030 -0.68094 -0.67556 -0.67396 -0.67221 -0.66267 -0.62881 -0.59997 -0.57172 -0.55098 -0.54769 -0.54279 -0.53170 -0.52368 -0.50903 -0.49509 -0.46529 -0.46129 -0.45214 -0.43455 -0.41728 -0.40840 -0.40613 -0.40085 -0.39894 -0.39526 -0.38804 -0.38661 -0.37980 -0.37431 -0.37151 -0.36678 -0.35063 -0.34734 -0.33706 -0.33363 -0.32857 -0.32445 -0.32285 -0.30910 -0.30701 -0.30458 -0.30080 -0.29883 -0.28189 -0.27894 -0.27570 -0.26916 -0.26268 -0.23452 -0.23215 -0.22811 -0.22405 -0.19551 -0.18843 -0.17007</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.05292 -0.04474 -0.04050 -0.03613 0.00180 0.02262 0.02801 0.03350 0.07790 0.08356 0.09273 0.09583 0.09927 0.10178 0.10655 0.10944 0.11365 0.11693 0.12282 0.12612 0.13064 0.13166 0.13531 0.13748 0.14188 0.14347 0.14433 0.14903 0.15225 0.15870 0.16104 0.17277 0.18121 0.18180 0.18243 0.18615 0.19521 0.19968 0.20184 0.21253 0.21598 0.21835 0.22311 0.22498 0.23308 0.24003 0.24643 0.25274 0.25462 0.26608 0.26701 0.27041 0.27487 0.27956 0.29167 0.29494 0.30007 0.31572 0.32058 0.32125 0.32380 0.32911 0.33001 0.34013 0.34347 0.35077 0.35429 0.36155 0.36339 0.36622 0.36969 0.37058 0.37107 0.37642 0.38159 0.38450 0.39237 0.40094 0.40637 0.40911 0.41068 0.41599 0.41658 0.42146 0.42412 0.42839 0.43296 0.43834 0.44622 0.44683 0.45392 0.45821 0.47108 0.47281 0.48729 0.48951 0.49098 0.49722 0.51009 0.52851 0.53208 0.53678 0.56244 0.57363 0.57852 0.59604 0.59743 0.60562 0.61254 0.61806 0.62117 0.62864 0.64728 0.64840 0.67298 0.68774 0.69267 0.69727 0.71366 0.71528 0.72994 0.74288 0.76057 0.76612 0.80020 0.81824 0.84408 0.85255 0.86205 0.90489 0.90606 0.91105 0.91763 0.92461 0.93962 0.94869 0.95612 0.96898 0.97146 0.97883 1.00307 1.00980 1.02669 1.02749 1.05562 1.06259 1.06428 1.08347 1.10533 1.11001 1.12380 1.12833 1.13691 1.14533 1.15382 1.17163 1.17999 1.20232 1.21803 1.23563 1.24672 1.25191 1.26809 1.27234 1.30345 1.32430 1.33243 1.33822 1.41019 1.47059 1.48356 1.48955 1.61056 5.16667 5.17176 5.19929 5.20271 5.25563 5.28438 7.45388 7.48997 22.29556 22.29854 22.45680 22.51887 22.53235 22.53714 22.54802 22.55478 22.58056 22.60119 22.60835 22.63754 22.64442 22.65456 22.66229 22.66553 22.67528 22.70414 22.76709 22.77377 31.53480 191.69755 191.74203</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.176255 0.107375 0.009623 0.028452 -0.389960 -0.444858 -0.404278 -0.416665 -0.390071 -0.697554 -0.690759 -0.163618 -0.158579 -0.249388 -0.217508 -0.235865 -0.288854 -0.213261 -0.217987 -0.218235 -0.208992 -0.231028 -0.240441 0.203577 0.210726 0.209776 0.194465 0.233870 0.203872 0.191720 0.197758 0.203753 0.193102 0.200723 0.275762 0.307072 0.281564 0.287384 0.253770 0.237554 0.249153 0.251333 0.229140 0.226930 0.229052 0.226216 0.229749 0.228174</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S S N 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="23">0.176255 0.107375 0.009623 0.232029 0.030542 -0.016522 -0.008686 -0.015153 0.003754 -0.114721 -0.121811 -0.163618 -0.158579 0.004382 0.020046 0.013288 -0.037522 0.015880 0.008943 0.010817 0.017224 -0.001279 -0.012267</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">1.31766972e+00 1.81780816e-01 3.24338665e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34525702e+02 1.09900885e+01 2.37930855e+02 -1.89163300e+01 -4.61596033e+00 2.06284012e+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">-12.7525 -4.7223 -3.8220 -0.0015 -0.0010 0.0014 12.7801 19.8213 23.5132</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">6.6195 19.3529 23.2790 36.3178 37.5928 42.9966 50.1294 67.4950 83.4191 98.0536 155.4469 170.6800 198.8555 227.9903 239.3276 259.1351 280.1960 285.8740 295.4532 335.8456 371.8894 389.4160 392.9755 405.7339 405.9607 424.2949 433.7742 447.4884 478.0741 485.4754 491.9967 541.9234 555.2511 610.5250 610.9082 629.3465 675.6467 678.3054 694.3806 697.4376 747.2004 753.9699 770.3408 786.9293 837.5779 842.5982 852.8453 866.6525 888.1564 897.6285 898.6718 909.5038 922.5421 925.7346 932.0886 969.9863 979.4632 984.4133 985.7330 989.6764 996.4299 1000.6369 1014.5702 1015.2629 1053.5754 1054.7721 1066.1297 1068.7390 1069.6076 1073.0772 1079.4574 1097.1366 1111.8599 1142.5109 1158.6016 1169.9499 1170.4121 1179.5443 1182.0764 1194.1997 1228.0965 1243.7824 1257.3296 1263.2796 1268.9770 1284.1186 1296.5525 1298.6990 1311.0848 1317.0718 1333.1918 1337.1420 1340.5009 1343.4138 1355.7858 1369.7034 1371.7884 1377.8272 1423.6591 1423.7724 1441.1456 1453.1968 1456.3916 1458.6657 1462.7261 1464.7422 1467.8133 1472.4327 1481.2763 1579.5406 1583.9870 1586.6148 1586.8846 2897.0649 2966.4676 2967.9278 2968.8630 2970.6209 2989.6574 3004.6015 3031.1833 3032.1997 3039.7649 3044.1898 3053.7229 3055.6539 3118.4351 3123.7054 3124.5146 3130.2108 3133.8333 3143.6128 3147.2753 3151.8017 3156.6769 3157.4587 3165.8674 3168.2887</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.4692 5.3211 5.9585 4.1534 3.8091 4.3057 3.4176 6.3669 6.0746 3.8154 3.8604 4.3445 4.2511 2.4277 3.0112 4.2283 5.2192 4.3046 3.2548 1.9812 3.4710 8.5233 5.9780 3.0285 2.8896 2.3339 3.1095 4.9723 2.8556 2.2066 2.3738 3.8826 2.6573 6.4638 6.4627 5.5038 6.6863 6.6847 2.1885 2.1499 1.5225 1.5312 2.2766 1.4452 3.0611 1.2473 1.2455 1.6609 1.6034 1.4140 2.3820 1.3816 1.5641 1.9898 1.7121 1.3931 1.3992 6.1055 6.0245 1.3090 1.3189 2.3207 3.3322 3.2760 1.6870 1.3599 2.0246 1.6270 1.9109 1.8708 1.7316 1.7393 2.5129 2.3194 1.6828 1.0527 1.0542 1.1141 1.1268 1.3134 1.2327 1.2403 1.2586 1.2634 1.1750 1.3848 1.3255 1.3362 1.2391 1.4130 1.4598 1.5133 1.5381 1.4737 1.5259 7.6182 8.6438 1.5268 2.1420 2.0880 1.1054 1.2667 1.9538 1.7385 1.0885 1.0903 1.1122 1.0860 1.0945 6.1189 6.2724 5.9907 6.0351 1.0822 1.0648 1.0631 1.0623 1.0618 1.0615 1.0633 1.0958 1.0970 1.0993 1.1025 1.1025 1.0613 1.1008 1.0844 1.0846 1.0877 1.0884 1.0924 1.0933 1.0964 1.1058 1.0966 1.1016 1.1007</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0012 0.0019 0.0032 0.0032 0.0047 0.0051 0.0171 0.0249 0.0216 0.0550 0.0746 0.0990 0.0743 0.1016 0.1673 0.2414 0.2073 0.1674 0.1317 0.2828 0.7615 0.5439 0.2937 0.2806 0.2476 0.3447 0.5866 0.3845 0.3064 0.3385 0.6718 0.4827 1.4195 1.4211 1.2844 1.7984 1.8121 0.6217 0.6161 0.5008 0.5128 0.7960 0.5273 1.2653 0.5218 0.5338 0.7350 0.7452 0.6712 1.1335 0.6733 0.7843 1.0047 0.8764 0.7723 0.7909 3.4860 3.4490 0.7554 0.7715 1.3690 2.0209 1.9895 1.1033 0.8914 1.3559 1.0949 1.2880 1.2692 1.1888 1.2335 1.8303 1.7838 1.3309 0.8490 0.8508 0.9133 0.9276 1.1035 1.0954 1.1305 1.1723 1.1879 1.1148 1.3454 1.3129 1.3278 1.2550 1.4441 1.5287 1.5941 1.6284 1.5670 1.6526 8.4209 9.5836 1.7077 2.5579 2.4938 1.3526 1.5760 2.4417 2.1793 1.3721 1.3782 1.4118 1.3873 1.4150 8.9946 9.2723 8.8852 8.9541 5.3514 5.5209 5.5173 5.5166 5.5206 5.5899 5.6555 5.9320 5.9424 5.9849 6.0195 6.0577 5.8386 6.3069 6.2339 6.2387 6.2792 6.2978 6.3605 6.3806 6.4172 6.4922 6.4412 6.5054 6.5101</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.5722 0.2497 0.2516 0.0989 0.2697 0.1901 0.0270 0.2460 0.5004 0.8725 7.6077 2.3925 2.4388 0.1720 0.0877 10.8094 0.5368 5.4443 0.8049 5.6051 0.9398 2.4613 3.4979 0.8762 0.3164 3.9166 3.8575 132.3060 1.1478 6.9558 17.6887 40.9367 56.1753 0.4642 0.2146 82.7232 16.0923 10.6847 35.2572 43.7231 71.7839 60.3784 5.4049 1.1752 2.5605 0.2953 1.2058 15.5616 30.3028 4.9980 11.6812 0.7491 30.1951 8.3544 17.8875 0.0834 0.7003 3.2259 3.6347 0.0631 0.1234 1.7917 39.3837 7.5086 1.2411 7.3154 56.0813 6.3140 26.0709 14.9533 11.7883 51.6529 2.6953 40.6095 191.3007 0.0863 0.0087 0.3301 1.1383 8.9763 111.0121 16.0007 1.9504 31.5250 23.4227 20.9738 1.3495 2.5981 2.2495 2.3081 20.5387 31.4321 0.3415 1.0150 30.7838 0.4990 0.9030 13.9356 8.7653 7.3728 29.6386 4.1861 46.3728 21.0524 6.8013 9.8794 11.6653 11.2444 2.0313 2.7323 1.6607 41.0309 5.4862 34.3838 49.3263 5.0094 36.2470 37.7681 25.2858 13.0929 72.5847 64.4416 11.8415 31.1406 68.2086 13.4508 7.6406 3.3941 0.4074 2.8150 5.7096 17.8068 20.8905 29.7427 5.3770 28.4418 23.6593 14.1043</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">16 16 7 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</array>
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                        y3="1.40264"
                        z3="0.112581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.695227"
                        y3="3.067172"
                        z3="1.706448"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.3506999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NS2/c1-4-10-18(11-5-1)21(16-22-19-12-6-2-7-13-19)17-23-20-14-8-3-9-15-20/h2-3,6-9,12-15,18H,1,4-5,10-11,16-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,22,23,7,8,18,20,19,21,5,6,14,16,15,17,10,11,4,12,13,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(22,23)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.3,20.3/rA:48SSNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1;s2;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
