<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.90152"
                        y3="0.47675"
                        z3="-0.53285"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.45911"
                        y3="1.20956"
                        z3="-0.55263"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.27898"
                        y3="0.09184"
                        z3="-0.13021"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.14419"
                        y3="0.78626"
                        z3="-1.10317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.95178"
                        y3="-1.31245"
                        z3="-0.54725"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.90524"
                        y3="0.16729"
                        z3="1.22385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75123"
                        y3="-1.84906"
                        z3="0.25063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.4234"
                        y3="-0.04021"
                        z3="1.14843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4535"
                        y3="-1.10912"
                        z3="-0.0936"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.90038"
                        y3="2.28248"
                        z3="-1.10762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7341"
                        y3="-1.63976"
                        z3="0.72445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.00179"
                        y3="-0.91839"
                        z3="0.35793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30545"
                        y3="0.3211"
                        z3="0.95598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88339"
                        y3="-1.46166"
                        z3="-0.58308"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46998"
                        y3="1.00248"
                        z3="0.62654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0645"
                        y3="-0.79625"
                        z3="-0.93329"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.34353"
                        y3="0.42975"
                        z3="-0.32209"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.43138"
                        y3="0.7284"
                        z3="-1.50985"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.04591"
                        y3="0.36669"
                        z3="-2.13249"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.69864"
                        y3="-1.30412"
                        z3="-1.63089"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.81721"
                        y3="-2.00133"
                        z3="-0.42987"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42873"
                        y3="-0.56827"
                        z3="1.90628"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.66979"
                        y3="1.17542"
                        z3="1.63578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.95208"
                        y3="-1.76962"
                        z3="1.33784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.64017"
                        y3="-2.93075"
                        z3="0.04082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96625"
                        y3="0.56762"
                        z3="1.89091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.71455"
                        y3="-1.09291"
                        z3="1.30114"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.58615"
                        y3="-0.02238"
                        z3="0.08927"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.23544"
                        y3="-1.20035"
                        z3="-1.17474"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.54301"
                        y3="2.7933"
                        z3="-1.83561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.85426"
                        y3="2.50416"
                        z3="-1.36594"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.08677"
                        y3="2.74702"
                        z3="-0.13013"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5293"
                        y3="-1.52547"
                        z3="1.80823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.84784"
                        y3="-2.7306"
                        z3="0.56436"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61714"
                        y3="0.75106"
                        z3="1.68359"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.65394"
                        y3="-2.41617"
                        z3="-1.05567"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.72227"
                        y3="1.95902"
                        z3="1.07742"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.73505"
                        y3="-1.23479"
                        z3="-1.66316"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.85885"
                        y3="-0.22051"
                        z3="-1.17393"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.97919"
                        y3="0.64413"
                        z3="-2.50204"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.18336"
                        y3="1.52785"
                        z3="-1.48748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C15H23NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</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/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11914.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=000217446.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">000217446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 8 17 18 4 5 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 28 29 30 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8733 1.8228 1.3805 1.4468 1.4756 1.501 1.4938 1.516 1.1159 1.5381 1.1128 1.1123 1.5341 1.1108 1.1142 1.533 1.1085 1.1074 1.1025 1.1028 1.5366 1.11 1.1067 1.0972 1.1001 1.0982 1.5039 1.1089 1.1084 1.4093 1.3992 1.3889 1.09 1.4002 1.0895 1.411 1.0871 1.398 1.0838 1.0936 1.0936 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 17 4 4 5 1 1 1 3 3 10 3 3 3 7 7 20 3 3 3 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 7 7 7 11 11 28 4 4 4 30 30 31 9 9 9 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 18 5 6 6 3 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 15 16 16 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">94.681 117.7552 112.6373 109.1532 112.9855 105.7563 108.3508 107.5374 111.8454 112.3102 110.7463 110.6349 108.248 112.3635 109.28 109.6618 106.5212 111.3145 110.0972 106.9921 111.4172 110.4672 106.3417 112.0776 110.0205 108.709 109.8182 110.1214 105.9024 105.4593 109.6127 109.2192 112.3088 112.554 107.6394 111.594 109.5361 110.2654 110.0455 109.8361 105.3798 111.546 110.6408 112.8045 107.8988 107.111 106.5688 110.8598 109.9983 110.0166 110.1474 110.5103 105.1625 120.0043 120.581 119.4128 120.7632 119.6128 119.6238 121.0096 119.9448 119.0456 118.6478 121.8619 119.4904 118.4098 119.8703 121.7199 112.5367 125.7074 121.7559 110.3669 110.366 101.8098 111.9278 110.97 110.9671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 8 8 4 4 4 18 18 17 17 17 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 9 9 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">4 4 4 8 8 8 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 10 19 6 26 27 15 16 39 40 41 1 10 19 1 10 19 7 20 21 7 20 21 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 11 28 29 11 28 29 11 28 29 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 2 16 2 16 2 15 2 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-16.9408 103.121 -137.1284 -4.6384 -125.7464 116.55 179.9072 -0.105 62.1445 -62.0991 -179.9754 -91.9348 150.3198 25.0788 34.416 -83.3294 151.4297 -163.507 -43.7936 73.5569 72.2273 -168.0593 -50.7088 -40.5928 -164.6585 80.1849 85.5583 -38.5074 -153.6641 64.0628 -175.8166 -56.5452 -179.7564 -59.6358 59.6355 -53.656 66.4646 -174.264 67.125 -55.3673 -170.9167 -51.9662 -174.4585 69.9921 -168.3834 69.1243 -46.4252 25.7559 145.0907 -93.236 149.0711 -91.5941 30.0793 -92.9596 26.3752 148.0485 -179.1585 -57.0447 58.4862 -56.5513 65.5624 -178.9066 59.694 -178.1923 -62.6613 -179.078 58.8537 -56.5387 59.102 -62.9662 -178.3587 -56.4766 -178.5448 66.0627 -83.6614 95.839 38.3197 -142.1799 154.0866 -26.4131 179.8308 -0.0136 0.3246 -179.5199 -179.8492 0.093 -0.3459 179.5962 -0.1139 179.9458 179.7306 -0.2097 0.1551 -179.8922 -179.7875 0.1652 179.9072 -0.0811 -0.151 179.8607 -179.9255 0.0612 0.1227 -179.8906</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">233</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 61871 LenC2= 10474 LenP2D= 32658.</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= 234 RedAO= T EigKep= 7.11D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 233</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="117">0.00277 0.00317 0.00363 0.00418 0.00532 0.00560 0.00600 0.01044 0.01077 0.01500 0.01946 0.02003 0.02020 0.02065 0.02091 0.02095 0.02101 0.02104 0.02147 0.02379 0.03342 0.03435 0.03601 0.03776 0.04236 0.04449 0.04670 0.04770 0.04807 0.05134 0.05431 0.05500 0.05646 0.05785 0.05829 0.07076 0.07953 0.08323 0.08480 0.08703 0.09085 0.09355 0.09384 0.09931 0.10479 0.10593 0.10934 0.11448 0.12213 0.12357 0.12877 0.12991 0.14194 0.15651 0.15987 0.16000 0.16000 0.16000 0.16001 0.16016 0.16037 0.16172 0.16269 0.16900 0.19291 0.19613 0.20564 0.21962 0.21999 0.22055 0.22216 0.22997 0.24137 0.24709 0.25258 0.25691 0.26341 0.28488 0.28833 0.29124 0.29501 0.30733 0.31954 0.31996 0.32144 0.32279 0.32303 0.32449 0.32604 0.32609 0.32722 0.32772 0.32831 0.32888 0.32956 0.33214 0.33341 0.33491 0.33737 0.33920 0.33965 0.34092 0.34393 0.34403 0.34814 0.34863 0.35036 0.35483 0.35608 0.39309 0.41193 0.41547 0.44819 0.45249 0.45753 0.48539 0.49347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.76737013D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168467 0.00000163 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000097 0.00000097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">3.80375 3.57826 2.65828 2.76510 2.74122 2.82365 2.80395 2.89434 2.08255 2.91652 2.09005 2.10626 2.96062 2.08373 2.08522 2.91640 2.09673 2.09701 2.08130 2.08360 2.93579 2.09063 2.09580 2.08572 2.09130 2.08388 2.87560 2.09562 2.09460 2.68738 2.67349 2.65803 2.07350 2.67469 2.07375 2.67911 2.06813 2.67555 2.06802 2.09352 2.09348 2.07879 1.56040 2.04760 2.00012 1.89011 1.98549 1.83964 1.89576 1.83844 2.01204 1.92706 1.93968 1.96980 1.86932 1.94067 1.89472 1.92047 1.86455 1.90567 1.92317 1.90316 1.94332 1.90834 1.87964 1.98028 1.92371 1.88120 1.91067 1.91568 1.84742 1.85422 1.90284 1.89962 1.93956 1.95345 1.91241 1.96683 1.90581 1.91270 1.91665 1.90322 1.85529 1.91963 1.91904 1.95327 1.89827 1.87458 1.89774 1.96750 1.89289 1.90026 1.92095 1.91872 1.86019 2.10876 2.11968 2.05420 2.12055 2.08388 2.07875 2.12624 2.08117 2.07577 2.09067 2.12257 2.06993 2.08172 2.08609 2.11537 2.01370 2.17650 2.09298 1.94498 1.94402 1.83608 1.91053 1.91323 1.91364 -0.32779 1.83771 -2.36611 -0.13970 -2.23128 1.96663 3.13621 -0.00847 1.07612 -1.06302 -3.13504 -1.50282 2.69015 0.47428 0.73427 -1.35594 2.71137 -2.78358 -0.69938 1.33173 1.31162 -2.88737 -0.85626 -0.89461 -3.03413 1.18950 1.35077 -0.78875 -2.84831 1.01664 3.10661 -1.06557 3.07570 -1.11751 0.99350 -0.99802 1.09195 -3.08023 1.09520 -1.05454 -3.06298 -0.97425 -3.12400 1.15075 -3.00906 1.12439 -0.88405 0.58844 2.65596 -1.48279 2.71585 -1.49981 0.64462 -1.49245 0.57507 2.71951 -3.11785 -0.98297 1.04270 -0.96096 1.17392 -3.08360 1.05968 -3.08863 -1.06296 -3.13746 1.01410 -1.00346 1.01695 -1.11466 -3.13223 -1.00947 -3.14108 1.12454 -1.40953 1.69585 0.70621 -2.47160 2.75007 -0.42773 3.10451 -0.04088 -0.00219 3.13560 -3.10285 0.04141 0.00362 -3.13531 -0.00143 3.13711 -3.13924 -0.00069 -0.00140 -3.13811 3.13754 0.00083 -3.14079 0.00373 0.00376 -3.13491 -3.14072 -0.00234 -0.00409 3.13429</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="223">0.00005 -0.00005 0.00002 -0.00003 0.00013 -0.00005 0.00003 0.00000 0.00000 -0.00008 0.00000 -0.00007 0.00019 0.00007 -0.00009 0.00000 0.00008 -0.00001 0.00004 0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00009 0.00002 -0.00008 0.00001 -0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00000 0.00005 -0.00012 0.00009 0.00004 -0.00014 -0.00005 0.00010 -0.00003 -0.00003 0.00002 -0.00001 -0.00014 0.00009 0.00001 0.00004 0.00003 -0.00001 -0.00007 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00011 0.00004 0.00007 0.00000 0.00006 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00011 0.00004 0.00006 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00006 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="223">-0.00067 0.00018 0.00008 0.00000 0.00025 -0.00020 -0.00005 0.00007 -0.00001 -0.00008 0.00000 -0.00002 0.00019 0.00004 -0.00011 -0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00005 0.00002 -0.00004 0.00004 0.00009 0.00001 0.00004 0.00005 0.00000 0.00001 0.00003 -0.00010 -0.00017 -0.00034 0.00010 0.00037 0.00012 -0.00014 -0.00024 -0.00016 -0.00014 0.00003 -0.00012 0.00021 -0.00010 0.00015 0.00001 -0.00008 0.00006 -0.00015 0.00012 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00000 0.00007 -0.00012 0.00005 -0.00002 0.00001 -0.00009 -0.00003 0.00000 0.00002 0.00003 0.00007 -0.00002 -0.00014 -0.00014 0.00010 0.00002 0.00019 0.00005 -0.00001 -0.00001 -0.00006 -0.00007 0.00012 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00009 0.00004 -0.00005 0.00011 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00061 -0.00051 -0.00044 0.00061 0.00051 0.00052 0.00010 0.00009 -0.00001 0.00001 -0.00001 0.00111 0.00067 0.00120 0.00044 0.00000 0.00053 -0.00131 -0.00112 -0.00098 -0.00070 -0.00051 -0.00037 0.00014 0.00036 0.00032 -0.00039 -0.00017 -0.00021 0.00039 0.00041 0.00047 0.00069 0.00071 0.00077 0.00011 0.00014 0.00019 0.00012 0.00020 0.00016 0.00003 0.00011 0.00007 -0.00022 -0.00014 -0.00017 -0.00049 -0.00038 -0.00033 -0.00068 -0.00056 -0.00052 -0.00064 -0.00053 -0.00048 0.00021 0.00016 0.00023 0.00016 0.00010 0.00017 0.00020 0.00014 0.00021 -0.00024 -0.00018 -0.00031 -0.00016 -0.00010 -0.00023 -0.00028 -0.00022 -0.00035 -0.00022 -0.00028 -0.00025 -0.00031 -0.00019 -0.00025 -0.00006 -0.00007 -0.00001 -0.00001 0.00002 0.00009 -0.00004 0.00003 0.00004 -0.00001 0.00005 0.00000 0.00004 0.00002 -0.00003 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="223">0.00027 -0.00064 -0.00004 -0.00004 0.00041 0.00004 0.00025 -0.00003 0.00000 -0.00025 -0.00001 -0.00018 0.00067 0.00015 -0.00027 0.00003 0.00019 -0.00003 0.00013 0.00012 -0.00014 -0.00003 0.00003 -0.00008 -0.00009 0.00008 -0.00001 0.00004 0.00001 0.00010 -0.00003 -0.00020 0.00005 -0.00010 0.00003 -0.00004 0.00010 0.00006 0.00009 0.00010 0.00010 -0.00001 0.00004 -0.00052 0.00020 0.00010 -0.00067 -0.00014 0.00050 -0.00007 -0.00017 -0.00010 0.00001 -0.00039 0.00060 -0.00039 0.00013 -0.00010 0.00022 -0.00038 -0.00005 0.00041 -0.00041 0.00038 0.00008 -0.00026 0.00033 -0.00019 0.00013 -0.00001 0.00000 0.00041 0.00069 0.00012 -0.00033 -0.00042 -0.00039 0.00008 -0.00001 -0.00011 0.00015 -0.00007 -0.00004 -0.00030 -0.00060 0.00031 0.00022 0.00001 0.00038 0.00009 0.00002 0.00000 -0.00011 -0.00027 0.00029 -0.00015 0.00022 -0.00008 0.00005 -0.00002 -0.00003 0.00000 0.00013 -0.00013 0.00006 0.00007 -0.00013 0.00008 -0.00009 0.00001 0.00008 0.00003 -0.00011 -0.00005 -0.00004 -0.00013 -0.00010 0.00018 0.00016 -0.00033 -0.00034 -0.00012 0.00035 0.00014 0.00014 -0.00033 -0.00039 -0.00025 -0.00006 -0.00015 0.00095 0.00053 0.00075 0.00029 -0.00013 0.00008 -0.00071 -0.00039 0.00002 -0.00043 -0.00011 0.00029 0.00021 0.00101 0.00069 0.00004 0.00084 0.00052 0.00177 0.00148 0.00175 0.00183 0.00154 0.00182 0.00156 0.00127 0.00155 0.00099 0.00076 0.00069 0.00040 0.00017 0.00009 0.00012 -0.00011 -0.00019 -0.00039 0.00051 -0.00055 -0.00098 -0.00008 -0.00114 -0.00089 0.00001 -0.00105 -0.00127 -0.00104 -0.00115 -0.00092 -0.00069 -0.00080 -0.00084 -0.00061 -0.00073 -0.00036 -0.00029 -0.00064 -0.00050 -0.00043 -0.00079 -0.00049 -0.00042 -0.00078 0.00292 0.00254 0.00292 0.00254 0.00305 0.00266 -0.00038 -0.00045 -0.00002 -0.00009 0.00047 0.00034 0.00010 -0.00003 -0.00012 -0.00001 -0.00004 0.00006 -0.00005 -0.00015 0.00008 -0.00002 0.00011 0.00017 0.00001 0.00006 -0.00003 -0.00009 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="223">3.80402 3.57762 2.65824 2.76506 2.74163 2.82368 2.80421 2.89430 2.08255 2.91627 2.09004 2.10609 2.96128 2.08388 2.08495 2.91643 2.09692 2.09698 2.08143 2.08372 2.93565 2.09060 2.09583 2.08564 2.09121 2.08396 2.87559 2.09566 2.09461 2.68748 2.67345 2.65783 2.07355 2.67458 2.07378 2.67907 2.06823 2.67561 2.06812 2.09363 2.09359 2.07879 1.56044 2.04709 2.00032 1.89020 1.98482 1.83950 1.89625 1.83836 2.01187 1.92696 1.93970 1.96941 1.86992 1.94028 1.89484 1.92037 1.86477 1.90529 1.92312 1.90357 1.94291 1.90872 1.87972 1.98002 1.92404 1.88101 1.91080 1.91567 1.84742 1.85463 1.90353 1.89974 1.93923 1.95303 1.91202 1.96691 1.90580 1.91260 1.91680 1.90315 1.85525 1.91933 1.91845 1.95357 1.89849 1.87459 1.89812 1.96759 1.89291 1.90026 1.92083 1.91845 1.86048 2.10861 2.11990 2.05412 2.12060 2.08386 2.07872 2.12624 2.08130 2.07564 2.09073 2.12264 2.06981 2.08180 2.08600 2.11538 2.01378 2.17654 2.09287 1.94492 1.94399 1.83595 1.91043 1.91341 1.91380 -0.32811 1.83737 -2.36623 -0.13935 -2.23114 1.96677 3.13588 -0.00886 1.07587 -1.06308 -3.13518 -1.50187 2.69069 0.47503 0.73456 -1.35607 2.71146 -2.78428 -0.69976 1.33175 1.31119 -2.88748 -0.85597 -0.89439 -3.03312 1.19020 1.35081 -0.78792 -2.84779 1.01840 3.10809 -1.06382 3.07753 -1.11597 0.99531 -0.99646 1.09322 -3.07868 1.09620 -1.05378 -3.06229 -0.97385 -3.12383 1.15084 -3.00893 1.12427 -0.88424 0.58805 2.65647 -1.48334 2.71487 -1.49990 0.64348 -1.49334 0.57508 2.71846 -3.11912 -0.98401 1.04155 -0.96188 1.17323 -3.08440 1.05883 -3.08924 -1.06369 -3.13782 1.01382 -1.00410 1.01645 -1.11509 -3.13301 -1.00996 -3.14150 1.12377 -1.40661 1.69839 0.70913 -2.46906 2.75312 -0.42507 3.10413 -0.04134 -0.00221 3.13551 -3.10238 0.04175 0.00372 -3.13534 -0.00155 3.13711 -3.13928 -0.00062 -0.00145 -3.13826 3.13762 0.00081 -3.14067 0.00390 0.00377 -3.13485 -3.14075 -0.00243 -0.00402 3.13430</array>
                     </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">0.000186 0.000038 0.006962 0.001685</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">-9.088542e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 8 17 18 4 5 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 28 29 30 31 32 12 33 34 13 14 15 35 16 36 17 37 17 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">2.0129 1.8935 1.4067 1.4632 1.4506 1.4942 1.4838 1.5316 1.102 1.5434 1.106 1.1146 1.5667 1.1027 1.1035 1.5433 1.1095 1.1097 1.1014 1.1026 1.5536 1.1063 1.1091 1.1037 1.1067 1.1027 1.5217 1.109 1.1084 1.4221 1.4147 1.4066 1.0972 1.4154 1.0974 1.4177 1.0944 1.4158 1.0944 1.1078 1.1078 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 17 4 4 5 1 1 1 3 3 10 3 3 3 7 7 20 3 3 3 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 7 7 7 11 11 28 4 4 4 30 30 31 9 9 9 12 12 33 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 2 2 15 2 2 2 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 18 5 6 6 3 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 12 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 15 16 16 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">89.4046 117.3191 114.5984 108.2951 113.7604 105.4038 108.6189 105.3346 115.2814 110.4126 111.1357 112.8614 107.1043 111.1923 108.5592 110.0346 106.8307 109.187 110.1894 109.0428 111.3438 109.3401 107.6956 113.4614 110.2205 107.7849 109.4734 109.7602 105.8493 106.2392 109.0246 108.8403 111.1285 111.9245 109.573 112.6913 109.1949 109.5897 109.8161 109.0466 106.3004 109.9865 109.9532 111.9139 108.763 107.4057 108.7326 112.7292 108.4547 108.8768 110.0621 109.9348 106.5811 120.823 121.4489 117.697 121.4984 119.3977 119.1036 121.8248 119.2421 118.933 119.7867 121.6146 118.5985 119.2737 119.524 121.2018 115.3765 124.7043 119.919 111.4389 111.3844 105.1996 109.4652 109.6201 109.6434</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">8 8 8 4 4 4 18 18 17 17 17 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 9 9 33 33 34 34 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 8 8 8 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 10 19 6 26 27 15 16 39 40 41 1 10 19 1 10 19 7 20 21 7 20 21 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 11 28 29 11 28 29 11 28 29 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 2 16 2 16 2 15 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-18.7809 105.2931 -135.5683 -8.0041 -127.843 112.6798 179.6917 -0.485 61.6573 -60.9067 -179.6244 -86.1054 154.1344 27.1744 42.0706 -77.6897 155.3503 -159.4871 -40.0712 76.3026 75.1501 -165.4341 -49.0602 -51.2571 -173.8427 68.1535 77.3933 -45.1923 -163.1961 58.2489 177.9957 -61.0526 176.2247 -64.0285 56.9231 -57.1824 62.5644 -176.484 62.7506 -60.4206 -175.4956 -55.8207 -178.9919 65.9331 -172.4062 64.4226 -50.6524 33.7154 152.1755 -84.9574 155.6068 -85.933 36.934 -85.511 32.9492 155.8162 -178.6398 -56.3202 59.7423 -55.0592 67.2604 -176.6772 60.7151 -176.9653 -60.9029 -179.7635 58.1039 -57.4938 58.2671 -63.8656 -179.4633 -57.8381 -179.9708 64.4315 -80.7599 97.1653 40.4626 -141.6122 157.5676 -24.5072 177.8754 -2.3424 -0.1256 179.6566 -177.7802 2.3724 0.2075 -179.6399 -0.0821 179.7434 -179.865 -0.0394 -0.0801 -179.8005 179.7677 0.0474 -179.9537 0.2139 0.2154 -179.617 -179.95 -0.1342 -0.2345</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.90152"
                                 y3="0.476752"
                                 z3="-0.532845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.45911"
                                 y3="1.209562"
                                 z3="-0.55263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.278979"
                                 y3="0.091836"
                                 z3="-0.130212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.144189"
                                 y3="0.786259"
                                 z3="-1.103169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.951778"
                                 y3="-1.312449"
                                 z3="-0.547248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.905236"
                                 y3="0.167287"
                                 z3="1.223849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.751231"
                                 y3="-1.849058"
                                 z3="0.250631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.423398"
                                 y3="-0.040212"
                                 z3="1.148434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.453495"
                                 y3="-1.109117"
                                 z3="-0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.900377"
                                 y3="2.282479"
                                 z3="-1.107616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.734098"
                                 y3="-1.639763"
                                 z3="0.724446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.001788"
                                 y3="-0.918388"
                                 z3="0.357931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.305452"
                                 y3="0.321096"
                                 z3="0.955982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.883389"
                                 y3="-1.461658"
                                 z3="-0.583083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.469977"
                                 y3="1.002481"
                                 z3="0.626544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.064503"
                                 y3="-0.796249"
                                 z3="-0.933287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.343531"
                                 y3="0.429751"
                                 z3="-0.322092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.43138"
                                 y3="0.728398"
                                 z3="-1.509846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.04591"
                                 y3="0.366689"
                                 z3="-2.132488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.698641"
                                 y3="-1.304119"
                                 z3="-1.630886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.817209"
                                 y3="-2.001328"
                                 z3="-0.429865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.428732"
                                 y3="-0.568268"
                                 z3="1.906278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.669785"
                                 y3="1.175416"
                                 z3="1.635784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.952079"
                                 y3="-1.769616"
                                 z3="1.337837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.640165"
                                 y3="-2.93075"
                                 z3="0.040821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.966254"
                                 y3="0.567624"
                                 z3="1.890911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.714553"
                                 y3="-1.092908"
                                 z3="1.301139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.586153"
                                 y3="-0.022381"
                                 z3="0.089271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.235437"
                                 y3="-1.200354"
                                 z3="-1.174736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.543006"
                                 y3="2.793301"
                                 z3="-1.835611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.854258"
                                 y3="2.504158"
                                 z3="-1.365936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.086771"
                                 y3="2.747017"
                                 z3="-0.130133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.529299"
                                 y3="-1.525471"
                                 z3="1.808232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.847839"
                                 y3="-2.730599"
                                 z3="0.564362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.617138"
                                 y3="0.751058"
                                 z3="1.683587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.65394"
                                 y3="-2.416175"
                                 z3="-1.055668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.72227"
                                 y3="1.959015"
                                 z3="1.077416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.735046"
                                 y3="-1.234792"
                                 z3="-1.663158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.85885"
                                 y3="-0.220509"
                                 z3="-1.173928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.979188"
                                 y3="0.644134"
                                 z3="-2.502036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.183357"
                                 y3="1.527853"
                                 z3="-1.48748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 11.384257 0.000000 2.681044 8.819407 0.000000 1.873306 9.628376 1.475621 0.000000 3.449989 8.780866 1.500998 2.476988 0.000000 2.677105 9.588180 1.493778 2.419760 2.497095 0.000000 4.821631 7.873335 2.499225 3.808401 1.538140 3.106853 0.000000 1.822787 11.085330 2.500181 2.718298 3.256199 1.534131 4.190798 0.000000 5.691124 6.367565 3.070340 4.270000 2.547265 3.908887 1.533012 5.233082 0.000000 2.756009 9.437116 2.477977 1.515961 3.759968 3.147982 4.851109 3.578302 4.940865 0.000000 7.077559 5.663507 4.453500 5.746603 3.912802 5.003824 2.538733 6.375977 1.536607 6.341829 0.000000 8.074786 4.160573 5.398642 6.543215 5.050985 6.068067 3.868179 7.518609 2.503732 6.872331 1.503913 0.000000 8.342375 3.607054 5.693702 6.786335 5.706719 6.218364 4.654435 7.739684 3.280079 6.827721 2.523436 1.409325 0.000000 8.996365 3.710887 6.371280 7.396653 5.837184 7.211373 4.724919 8.603567 3.390969 7.766156 2.522064 1.399239 2.425066 0.000000 9.457565 2.321634 6.852033 7.811158 6.926444 7.446347 5.961006 8.969487 4.513434 7.679051 3.804743 2.432585 1.388860 2.807003 0.000000 10.054974 2.472470 7.440454 8.361568 7.045828 8.312543 6.027672 9.742968 4.606003 8.540976 3.814602 2.436587 2.812838 1.400158 2.453969 0.000000 10.247326 1.380496 7.632409 8.531036 7.503832 8.396486 6.532006 9.888186 5.042993 8.485969 4.290237 2.786336 2.408121 2.403655 1.411037 1.398031 0.000000 12.374097 1.446752 9.828513 10.583544 9.650663 10.706707 8.757721 12.173454 7.265240 10.455724 6.561956 5.081514 4.823845 4.271238 3.661856 2.873861 2.420550 0.000000 2.452399 9.672218 2.161674 1.115883 2.555311 3.365197 3.981751 3.581549 4.386401 2.177566 5.919155 6.665453 7.062615 7.332032 8.031503 8.280659 8.582787 10.502006 0.000000 3.825654 8.604076 2.130142 2.595722 1.112843 3.430804 2.175925 4.092234 2.727995 3.818595 4.176595 5.118419 5.862948 5.681705 6.961914 6.817968 7.369629 9.354307 2.204164 0.000000 3.239728 9.817076 2.181930 2.886329 1.112342 2.728628 2.180488 2.986109 3.496239 4.337887 4.709306 5.971106 6.693370 6.724041 7.952481 7.989182 8.515835 10.660738 2.925531 1.783184 0.000000 3.627129 9.391520 2.146032 3.376891 2.607888 1.110768 2.682461 2.198150 3.625474 4.175256 4.458024 5.657783 5.880042 6.843825 7.190074 8.016463 8.146763 10.515372 4.191263 3.685924 2.768057 0.000000 3.189314 9.387601 2.108463 2.806843 3.386833 1.114205 3.840175 2.188703 4.307480 2.967323 5.305653 6.179293 6.074163 7.404162 7.212813 8.384915 8.282664 10.589067 3.872387 4.214540 3.792142 1.780929 0.000000 4.913624 8.208233 2.716769 4.158889 2.182188 2.753073 1.108453 3.882881 2.175092 5.118162 2.758379 4.161474 4.758514 5.212151 6.130999 6.504207 6.872211 9.199552 4.581603 3.096346 2.580149 1.986672 3.422353 0.000000 5.486284 8.239786 3.442527 4.625474 2.164498 4.015960 1.107436 4.888238 2.178211 5.797001 2.787672 4.173006 5.194219 4.796877 6.475101 6.168324 6.872357 8.996876 4.624282 2.561426 2.413481 3.501460 4.850141 1.768551 0.000000 2.426323 11.701364 3.395992 3.511729 4.308870 2.202961 5.128088 1.102465 6.094281 4.024890 7.150379 8.249118 8.328024 9.410357 9.530487 10.509630 10.545523 12.856606 4.462716 5.155945 4.074790 2.780199 2.389199 4.677840 5.863148 0.000000 2.421216 11.558052 3.063398 3.431910 3.331315 2.206285 4.169323 1.102841 5.442820 4.526210 6.497440 7.775733 8.151013 8.809703 9.444645 10.035467 10.301380 12.599305 4.087125 4.211544 2.724246 2.422069 3.072191 3.823021 4.643996 1.780042 0.000000 5.374876 6.202816 2.704169 3.838676 2.768684 3.512770 2.172600 4.951877 1.109971 4.210582 2.182300 2.751808 3.038181 3.815927 4.217961 4.824220 4.967437 7.236478 4.130073 3.010714 3.824324 3.417567 3.651740 2.545094 3.093849 5.704340 5.377280 0.000000 5.943838 6.214706 3.467554 4.385213 2.790128 4.592502 2.179477 5.801550 1.106675 5.056324 2.177147 2.726490 3.648409 3.185186 4.671957 4.325631 4.934693 6.948297 4.229967 2.507232 3.745061 4.482110 5.033692 3.095794 2.538722 6.735444 6.013503 1.763047 0.000000 2.984821 10.207673 3.435704 2.173418 4.587926 4.082033 5.804990 4.208136 5.915029 1.097218 7.352127 7.837257 7.797831 8.650136 8.571881 9.369539 9.319209 11.171710 2.494732 4.498049 5.048898 5.152037 3.928187 6.132201 6.686721 4.567958 5.129751 5.223976 5.911107 0.000000 3.753694 8.452783 2.743483 2.164289 3.904645 3.643145 4.772887 4.404129 4.520869 1.100107 5.866692 6.186010 6.064624 7.018629 6.798600 7.677833 7.563130 9.455004 2.564451 3.820653 4.701373 4.525175 3.382449 5.137067 5.743798 4.903237 5.313517 3.693958 4.540726 1.776533 0.000000 2.934211 9.678126 2.775340 2.189673 4.235736 2.919114 5.169491 3.345138 5.298283 1.098185 6.573806 7.123479 6.922807 8.154829 7.792330 8.924296 8.745088 10.798608 3.110797 4.537716 4.765426 3.946023 2.400473 5.206901 6.184832 3.516650 4.409449 4.469008 5.612994 1.766054 1.762180 0.000000 7.130566 6.112046 4.569051 5.971754 4.208511 4.782472 2.780584 6.170570 2.180871 6.528758 1.108872 2.154100 2.700159 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7.754543 5.230900 4.461660 9.586090 8.794160 4.187999 3.137020 8.918687 7.392306 8.541215 3.675510 2.446500 4.313913 0.000000 9.869518 2.497067 7.345898 8.246908 7.608214 7.836490 6.718944 9.361901 5.312412 7.936230 4.690945 3.428872 2.169078 3.893839 1.087150 3.428050 2.164079 3.943047 8.554742 7.694871 8.648697 7.629613 7.454413 6.794759 7.330760 9.821672 9.920580 4.844055 5.542314 8.803212 7.036894 7.941048 4.782342 5.524315 2.501636 4.983339 0.000000 10.832522 2.780721 8.266466 9.123544 7.767789 9.217110 6.790560 10.607830 5.422201 9.340790 4.676777 3.414032 3.896615 2.155612 3.442169 1.083817 2.173119 2.599071 8.938132 7.434080 8.674656 8.934898 9.345229 7.349126 6.813452 11.419191 10.862841 5.732025 4.994541 10.116201 8.465555 9.799460 5.461076 4.723311 4.986547 2.468950 4.328610 0.000000 12.795476 2.095325 10.196199 11.049229 9.891081 11.034730 8.877783 12.501179 7.444939 11.046733 6.567396 5.140494 5.056015 4.206404 4.027638 2.863173 2.734098 1.093616 10.962547 9.629572 10.849110 10.744438 10.986139 9.291995 9.003015 13.209757 12.844357 7.554005 7.161634 11.811994 10.089854 11.388693 7.117543 6.741992 6.048544 4.745124 4.433623 2.403884 0.000000 12.043959 2.095322 9.573100 10.220557 9.349415 10.574093 8.576279 11.992215 7.088996 10.111102 6.567902 5.142042 5.055549 4.207221 4.026483 2.863860 2.733768 1.093627 10.035743 8.936404 10.356725 10.460024 10.512207 9.136510 8.792068 12.727821 12.418737 7.089627 6.617056 10.760093 9.098361 10.553273 7.279209 6.864573 6.046350 4.744971 4.431147 2.404572 1.812535 0.000000 13.161692 1.987028 10.647291 11.358299 10.567512 11.496058 9.708317 12.974480 8.198660 11.115886 7.517935 6.019825 5.587551 5.314587 4.305149 3.928846 3.260149 1.097770 11.307554 10.280784 11.601126 11.337008 11.299101 10.114935 10.003469 13.610578 13.453656 8.078035 7.910716 11.799582 10.085716 11.416853 8.028760 7.904635 6.453051 6.021415 4.329401 3.695578 1.805655 1.805632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9558598 0.1103685 0.1056171</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94345 -9.93097 -9.92041 -9.91638 -9.89624 -9.89566 -9.89526 -9.89326 -9.89109 -9.89097 -9.88767 -9.88217 -9.87792 -7.65660 -5.67982 -5.67485 -5.66525 -0.97300 -0.85941 -0.77759 -0.73367 -0.71274 -0.69722 -0.68384 -0.67621 -0.65073 -0.62488 -0.60852 -0.56666 -0.54913 -0.53794 -0.51656 -0.51186 -0.50394 -0.47654 -0.45586 -0.43275 -0.42381 -0.41661 -0.41528 -0.39690 -0.39417 -0.38586 -0.38320 -0.38146 -0.37357 -0.37165 -0.36355 -0.35090 -0.33990 -0.33295 -0.32519 -0.32376 -0.31750 -0.30961 -0.30439 -0.30115 -0.28862 -0.28348 -0.27694 -0.27297 -0.26351 -0.26116 -0.22269 -0.18004 -0.17707 -0.17222</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.02928 -0.01283 0.02290 0.04096 0.05547 0.07763 0.08292 0.09523 0.09813 0.09874 0.10392 0.10506 0.10688 0.11772 0.12483 0.12670 0.13724 0.14148 0.15031 0.15555 0.15890 0.16140 0.16391 0.16875 0.17455 0.17986 0.18098 0.18397 0.18883 0.19161 0.19852 0.20335 0.20923 0.21203 0.21501 0.21956 0.22932 0.23148 0.23272 0.24742 0.25136 0.25904 0.26421 0.27417 0.28899 0.29025 0.29784 0.30686 0.31078 0.31282 0.31805 0.32084 0.33305 0.33465 0.34934 0.35200 0.35541 0.35971 0.36246 0.36929 0.37236 0.38349 0.38649 0.39817 0.40208 0.41040 0.41621 0.41955 0.42584 0.43611 0.44215 0.45005 0.45601 0.45977 0.47875 0.48714 0.49395 0.51524 0.51845 0.52801 0.54447 0.55519 0.57582 0.58373 0.61308 0.62708 0.64629 0.65531 0.66823 0.67535 0.68287 0.69554 0.73827 0.75412 0.76703 0.77489 0.79218 0.80841 0.82880 0.85195 0.86307 0.87723 0.90190 0.91669 0.92899 0.94346 0.95678 0.96756 0.98355 0.98774 1.00143 1.01576 1.03000 1.04640 1.05781 1.06057 1.06444 1.07786 1.08006 1.09644 1.10548 1.11964 1.12635 1.13628 1.14128 1.15602 1.17695 1.19078 1.22648 1.26338 1.27328 1.28924 1.31124 1.36118 1.38081 1.42447 1.45154 1.50003 1.50907 1.80208 5.17655 5.17997 5.25091 7.42058 22.32569 22.47561 22.52251 22.52404 22.54576 22.56529 22.58710 22.61737 22.64421 22.65165 22.66181 22.69342 22.70291 22.73261 22.80944 31.52305 41.57428 191.66480</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="234">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="234">-88.05288 -18.78292 -14.00071 -9.95211 -9.94809 -9.94345 -9.93097 -9.92041 -9.91638 -9.89624 -9.89566 -9.89526 -9.89326 -9.89109 -9.89097 -9.88767 -9.88217 -9.87792 -7.65660 -5.67982 -5.67485 -5.66525 -0.97300 -0.85941 -0.77759 -0.73367 -0.71274 -0.69722 -0.68384 -0.67621 -0.65073 -0.62488 -0.60852 -0.56666 -0.54913 -0.53794 -0.51656 -0.51186 -0.50394 -0.47654 -0.45586 -0.43275 -0.42381 -0.41661 -0.41528 -0.39690 -0.39417 -0.38586 -0.38320 -0.38146 -0.37357 -0.37165 -0.36355 -0.35090 -0.33990 -0.33295 -0.32519 -0.32376 -0.31750 -0.30961 -0.30439 -0.30115 -0.28862 -0.28348 -0.27694 -0.27297 -0.26351 -0.26116 -0.22269 -0.18004 -0.17707 -0.17222 -0.02928 -0.01283 0.02290 0.04096 0.05547 0.07763 0.08292 0.09523 0.09813 0.09874 0.10392 0.10506 0.10688 0.11772 0.12483 0.12670 0.13724 0.14148 0.15031 0.15555 0.15890 0.16140 0.16391 0.16875 0.17455 0.17986 0.18098 0.18397 0.18883 0.19161 0.19852 0.20335 0.20923 0.21203 0.21501 0.21956 0.22932 0.23148 0.23272 0.24742 0.25136 0.25904 0.26421 0.27417 0.28899 0.29025 0.29784 0.30686 0.31078 0.31282 0.31805 0.32084 0.33305 0.33465 0.34934 0.35200 0.35541 0.35971 0.36246 0.36929 0.37236 0.38349 0.38649 0.39817 0.40208 0.41040 0.41621 0.41955 0.42584 0.43611 0.44215 0.45005 0.45601 0.45977 0.47875 0.48714 0.49395 0.51524 0.51845 0.52801 0.54447 0.55519 0.57582 0.58373 0.61308 0.62708 0.64629 0.65531 0.66823 0.67535 0.68287 0.69554 0.73827 0.75412 0.76703 0.77489 0.79218 0.80841 0.82880 0.85195 0.86307 0.87723 0.90190 0.91669 0.92899 0.94346 0.95678 0.96756 0.98355 0.98774 1.00143 1.01576 1.03000 1.04640 1.05781 1.06057 1.06444 1.07786 1.08006 1.09644 1.10548 1.11964 1.12635 1.13628 1.14128 1.15602 1.17695 1.19078 1.22648 1.26338 1.27328 1.28924 1.31124 1.36118 1.38081 1.42447 1.45154 1.50003 1.50907 1.80208 5.17655 5.17997 5.25091 7.42058 22.32569 22.47561 22.52251 22.52404 22.54576 22.56529 22.58710 22.61737 22.64421 22.65165 22.66181 22.69342 22.70291 22.73261 22.80944 31.52305 41.57428 191.66480</array>
                     <matrix cols="234"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-419.8210 14.5917 45.7727 -47.4706 -20.7474 -1.6844 -48.9629 11.6741 16.3552 -8.0159</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12008.8216 -1092.3078 -681.0281 -194.1388 569.6754 -91.8680 102.0416 -163.5991 84.1589 -2170.0734 -1902.3471 -290.0368 16.0756 -52.9921 -26.4964</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"
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                                 x3="6.036587"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.558995"
                                 y3="1.246723"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.318552"
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                                 z3="-0.12317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.129072"
                                 y3="0.823895"
                                 z3="-1.093135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.017024"
                                 y3="-1.305711"
                                 z3="-0.4853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="0.267664"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.787624"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.475917"
                                 y3="-1.12472"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.9517"
                                 y3="2.345172"
                                 z3="-1.103424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-0.74346"
                                 y3="-1.681599"
                                 z3="0.712567">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.038345"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.348014"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.952918"
                                 y3="-1.471155"
                                 z3="-0.567087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.519485"
                                 y3="1.000367"
                                 z3="0.655695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.137141"
                                 y3="-0.778853"
                                 z3="-0.915858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.418892"
                                 y3="0.464687"
                                 z3="-0.300369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.512856"
                                 y3="0.736916"
                                 z3="-1.545506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.984077"
                                 y3="0.400107"
                                 z3="-2.100045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.809869"
                                 y3="-1.327031"
                                 z3="-1.571524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.900846"
                                 y3="-1.962411"
                                 z3="-0.312364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.417878"
                                 y3="-0.351646"
                                 z3="1.955713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.859997"
                                 y3="1.320698"
                                 z3="1.530349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.959151"
                                 y3="-1.840864"
                                 z3="1.356243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.689938"
                                 y3="-2.939349"
                                 z3="-0.006063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.056776"
                                 y3="0.412131"
                                 z3="1.873572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.613296"
                                 y3="-1.209427"
                                 z3="1.22839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.601958"
                                 y3="-0.047396"
                                 z3="0.145126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.271501"
                                 y3="-1.200668"
                                 z3="-1.16003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.654095"
                                 y3="2.802022"
                                 z3="-1.821839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.918061"
                                 y3="2.602848"
                                 z3="-1.403276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.155015"
                                 y3="2.789916"
                                 z3="-0.115039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.529051"
                                 y3="-1.600556"
                                 z3="1.797574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.849441"
                                 y3="-2.76245"
                                 z3="0.490949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.660881"
                                 y3="0.718815"
                                 z3="1.728105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.741987"
                                 y3="-2.436365"
                                 z3="-1.044711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.761721"
                                 y3="1.960033"
                                 z3="1.122696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.820013"
                                 y3="-1.21498"
                                 z3="-1.651441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.943271"
                                 y3="-0.233338"
                                 z3="-1.22822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.042398"
                                 y3="0.62384"
                                 z3="-2.542078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.308338"
                                 y3="1.495053"
                                 z3="-1.595975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 11.626368 0.000000 2.776140 8.960395 0.000000 2.012859 9.711936 1.450593 0.000000 3.471455 8.948106 1.494209 2.478172 0.000000 2.774743 9.718735 1.483788 2.378477 2.494168 0.000000 4.894527 8.021108 2.531097 3.814808 1.543355 3.181457 0.000000 1.893535 11.230576 2.486795 2.749157 3.152787 1.566692 4.155323 0.000000 5.791387 6.502415 3.100519 4.264279 2.580752 3.954050 1.543294 5.221956 0.000000 2.892409 9.589331 2.519470 1.531617 3.818984 3.110955 4.927644 3.647299 5.018342 0.000000 7.215011 5.777871 4.518438 5.768849 3.964519 5.103441 2.577809 6.409796 1.553553 6.446490 0.000000 8.247627 4.257361 5.485265 6.585721 5.141003 6.164720 3.935012 7.580972 2.560453 6.997924 1.521700 0.000000 8.535254 3.688273 5.776806 6.822849 5.788579 6.298687 4.722366 7.821078 3.332972 6.946333 2.560382 1.422098 0.000000 9.182794 3.765442 6.483484 7.463147 5.972793 7.334266 4.828427 8.685953 3.481582 7.907323 2.561934 1.414748 2.427782 0.000000 9.657770 2.387077 6.939318 7.847927 7.024657 7.522480 6.044908 9.062026 4.583632 7.792406 3.860374 2.467994 1.406570 2.815070 0.000000 10.246724 2.500256 7.550482 8.422025 7.186448 8.424324 6.137537 9.832856 4.702229 8.673181 3.870890 2.473187 2.822667 1.415383 2.452937 0.000000 10.460186 1.406701 7.747494 8.592159 7.646003 8.503333 6.653563 9.998192 5.151430 8.616724 4.375087 2.853923 2.443285 2.442889 1.417725 1.415840 0.000000 12.588862 1.463228 9.953384 10.651893 9.803824 10.826979 8.884654 12.296326 7.380921 10.596644 6.650868 5.156756 4.893357 4.301865 3.724911 2.887565 2.451359 0.000000 2.537586 9.703547 2.105665 1.102038 2.540159 3.315076 3.941264 3.578842 4.329284 2.185767 5.881657 6.652689 7.044446 7.346665 8.016099 8.291347 8.593771 10.516965 0.000000 3.785738 8.813929 2.104284 2.568197 1.106006 3.403524 2.166055 3.963410 2.781178 3.874012 4.238978 5.239735 5.980854 5.851443 7.101972 6.999382 7.555203 9.548496 2.154323 0.000000 3.200287 9.992420 2.163114 2.902618 1.114587 2.701763 2.191550 2.803850 3.534026 4.379912 4.764338 6.063834 6.769577 6.876067 8.048385 8.147040 8.666545 10.828306 2.963819 1.783093 0.000000 3.741459 9.458737 2.132326 3.344125 2.651315 1.102660 2.797668 2.219887 3.656085 4.112920 4.542127 5.710932 5.882669 6.942972 7.186445 8.093624 8.195809 10.585981 4.163519 3.709778 2.823472 0.000000 3.186309 9.648436 2.118406 2.683633 3.416353 1.103451 4.008266 2.194807 4.472316 2.827493 5.556471 6.425644 6.315768 7.655683 7.438036 8.622428 8.521989 10.835025 3.747352 4.211278 3.765111 1.781330 0.000000 5.051363 8.350305 2.802013 4.220065 2.190152 2.901081 1.109542 3.907557 2.180488 5.248153 2.782767 4.209209 4.821943 5.288128 6.211184 6.592047 6.981359 9.318798 4.590012 3.091855 2.563046 2.169106 3.693102 0.000000 5.515790 8.389103 3.460973 4.614445 2.158610 4.106236 1.109691 4.838736 2.184298 5.852002 2.831924 4.241368 5.267637 4.901678 6.564859 6.280949 6.999421 9.119794 4.560680 2.510872 2.436461 3.678389 5.021725 1.770600 0.000000 2.481560 11.897261 3.402172 3.561874 4.213710 2.216194 5.101035 1.101376 6.107012 4.126803 7.209358 8.344316 8.452438 9.522508 9.671298 10.635568 10.698991 13.030396 4.481725 5.043389 3.881339 2.748433 2.401902 4.704694 5.816761 0.000000 2.479840 11.578040 2.973110 3.424442 3.112336 2.227154 4.000587 1.102592 5.300236 4.564366 6.395105 7.702682 8.105850 8.756270 9.413759 9.992709 10.285163 12.590724 4.040228 3.963906 2.423508 2.466708 3.093020 3.710504 4.461977 1.800662 0.000000 5.504969 6.334765 2.734475 3.838355 2.795234 3.524758 2.174487 4.955759 1.106314 4.301631 2.191519 2.801700 3.086260 3.895058 4.283081 4.911189 5.066521 7.354860 4.084089 3.075585 3.841776 3.361577 3.795437 2.554468 3.093533 5.740534 5.257118 0.000000 6.009280 6.351730 3.476111 4.357084 2.829168 4.614009 2.181623 5.768677 1.109051 5.110778 2.183588 2.787397 3.701359 3.289623 4.744785 4.435501 5.050962 7.066139 4.150823 2.574609 3.804069 4.508701 5.145166 3.096716 2.523215 6.728542 5.851445 1.772758 0.000000 3.023633 10.407616 3.450223 2.172474 4.619502 4.016073 5.860689 4.224648 5.994681 1.103716 7.460540 7.984430 7.949438 8.814821 8.728776 9.535685 9.491949 11.359657 2.509086 4.529117 5.054276 5.073829 3.749943 6.238534 6.711676 4.618999 5.129881 5.329910 5.972156 0.000000 3.898601 8.626165 2.828809 2.174260 4.016130 3.653952 4.901124 4.500130 4.650747 1.106669 6.019968 6.356340 6.225918 7.194797 6.946172 7.838964 7.721336 9.614787 2.544394 3.934967 4.795575 4.501295 3.337261 5.317991 5.846061 5.038701 5.359422 3.845214 4.640063 1.796852 0.000000 3.079391 9.845883 2.805289 2.196038 4.266881 2.857745 5.237185 3.421993 5.372330 1.102741 6.683893 7.254249 7.051558 8.299625 7.917983 9.062962 8.885546 10.957396 3.111375 4.569466 4.763207 3.834162 2.225520 5.332036 6.238024 3.636637 4.463869 4.554365 5.665549 1.778311 1.795718 0.000000 7.273674 6.242223 4.628930 5.994353 4.227658 4.885044 2.792994 6.206694 2.175785 6.637898 1.108954 2.168664 2.749863 3.388731 4.124486 4.588706 4.878264 7.241953 6.289866 4.751213 4.920037 4.142829 5.279098 2.538438 3.157433 6.886929 6.181050 2.534181 3.090018 7.703754 6.308457 6.698866 0.000000 7.657816 6.273579 5.100312 6.336938 4.245550 5.718651 2.794625 6.868608 2.180907 7.188934 1.108416 2.166635 3.440568 2.685423 4.616824 4.089344 4.876637 6.961823 6.330712 4.439006 4.883708 5.115420 6.319118 3.079974 2.593600 7.725635 6.687501 3.098011 2.534049 8.160957 6.824117 7.499371 1.777615 0.000000 8.050335 4.550743 5.346952 6.441583 5.557037 5.649127 4.553089 7.197161 3.347711 6.493355 2.763144 2.181334 1.097250 3.425381 2.164195 3.919874 3.433062 5.853078 6.828020 5.921203 6.502714 5.195333 5.557109 4.449143 5.255235 7.725117 7.541982 2.865893 3.969866 7.537955 5.858484 6.442925 2.581734 3.782618 0.000000 9.236542 4.662150 6.638885 7.605464 5.895551 7.559192 4.748181 8.792746 3.608360 8.226299 2.766190 2.173147 3.425664 1.097382 3.912418 2.170347 3.432515 4.953783 7.375584 5.686059 6.699866 7.161881 8.020764 5.312241 4.579710 9.697862 8.745463 4.278417 3.259042 9.096518 7.586724 8.703272 3.697871 2.458925 4.337333 0.000000 10.071120 2.563274 7.422719 8.274378 7.694291 7.892341 6.795705 9.454811 5.376065 8.037463 4.747587 3.466305 2.188616 3.909294 1.094407 3.434842 2.166344 4.022942 8.533277 7.826200 8.726964 7.588440 7.659341 6.872389 7.416106 9.968084 9.896848 4.901746 5.609612 8.955734 7.170302 8.055768 4.856275 5.584113 2.514094 5.006578 0.000000 11.025934 2.792379 8.386500 9.195370 7.923841 9.340800 6.909436 10.703020 5.526994 9.482508 4.735457 3.454676 3.916849 2.174280 3.452826 1.094350 2.192618 2.585892 8.962240 7.631124 8.854669 9.034365 9.586241 7.442779 6.932545 11.548928 10.823465 5.829981 5.115193 10.291941 8.632218 9.947404 5.518761 4.769690 5.014081 2.485577 4.347013 0.000000 13.010223 2.133860 10.326935 11.123523 10.045366 11.171123 9.006204 12.624397 7.561368 11.196637 6.655957 5.212173 5.127768 4.229918 4.097984 2.875677 2.778603 1.107845 10.980358 9.820273 11.019227 10.839965 11.257679 9.408332 9.129538 13.380544 12.831799 7.671449 7.279650 12.002695 10.262576 11.556435 7.222668 6.818117 6.127813 4.747398 4.523267 2.377175 0.000000 12.234866 2.133170 9.681954 10.276101 9.488236 10.677063 8.681292 12.094395 7.186380 10.242788 6.632232 5.202480 5.118325 4.223090 4.090552 2.870913 2.772429 1.107824 10.038708 9.116497 10.513250 10.520386 10.729758 9.235609 8.883508 12.881491 12.386788 7.198548 6.715966 10.939752 9.246793 10.703721 7.360538 6.901668 6.118919 4.743382 4.518570 2.380907 1.809019 0.000000 13.425978 2.048213 10.817214 11.468115 10.755974 11.664645 9.873338 13.154167 8.353348 11.302822 7.649713 6.138414 5.718981 5.369050 4.435104 3.961023 3.330037 1.100051 11.356568 10.504422 11.800319 11.448865 11.598966 10.282524 10.156807 13.850515 13.500367 8.245203 8.056731 12.035738 10.288032 11.630921 8.188878 8.012424 6.598926 6.050744 4.492870 3.679554 1.804399 1.804641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9332014 0.1070646 0.1023693</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 61871 LenC2= 10409 LenP2D= 32366.</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= 234 RedAO= T EigKep= 7.44D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41.</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">-1112.00609719606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.10488839222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098791196168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31754332863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212654936410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.32357140093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006028072296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34617632667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022604925739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34738835662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001212029956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34744819668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059840053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34746391423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015717549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767116808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207253857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767090965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000258431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767161117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000701520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767178308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767179916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767179981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767179992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.34767179992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1112.34767180</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">1.108234682803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.357697356792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.762048641495e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.06825007e-01 -6.50446859e-01 -4.18725273e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043765660 0.000121827 -0.021258649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007446878 0.008916944 0.000969995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956627 -0.013520268 -0.008465071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016512699 0.001971865 0.003228361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080121 -0.000335687 0.001616189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021647711 0.011442058 0.008330513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773737 -0.001015857 -0.004706101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006050394 -0.009135057 0.014473367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003574743 0.002801460 0.002965041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007868660 0.011718141 -0.002900821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068223 -0.003958196 0.003471506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004916989 -0.008080827 0.006216663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570747 0.001457190 0.003126124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000732193 -0.003547007 -0.002181128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187581 -0.000672435 -0.000565182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192986 -0.001355353 -0.004149985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243483 0.010820885 0.007860238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003097641 0.011896470 0.005729189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314103 0.000662011 0.009696724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192837 0.001312273 0.004629251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003289755 0.000074334 0.000482559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509171 0.003612953 -0.004496648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701730 -0.004455785 -0.000921515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864881 -0.000569362 -0.000129625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588417 -0.001238951 -0.000760517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301182 0.000883829 0.000377380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431568 -0.001058836 -0.000267249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348004 -0.002366799 0.000579170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571772 -0.002115232 -0.001141649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036183 0.001263787 -0.003091540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355215 -0.000660033 -0.003008497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461103 -0.000896054 0.004141099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001954881 0.001808857 -0.000392793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000503682 0.000009841 -0.002309939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003047676 0.001042419 0.003554984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619989 -0.004681702 -0.001030788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002604310 0.003740158 0.000891795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990688 -0.002324259 -0.004702528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005140430 -0.008028697 -0.001223949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208266 -0.002834581 -0.009134251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654693 -0.002706326 -0.005501725</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043765660</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006756574</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36196240241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36207496641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112563991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36207412466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000841743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220850726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134382595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220857243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220870478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220886494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220887054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220887086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220887095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36220887092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1112.36220887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107501023328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.320798633372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743992073981e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-88.050494 -18.787625 -14.007528 -9.958369 -9.951677 -9.948354 -9.932450 -9.925134 -9.917611 -9.903808 -9.902495 -9.901667 -9.900074 -9.897937 -9.896823 -9.894494 -9.887561 -9.885484 -7.650950 -5.674045 -5.670157 -5.660070 -0.962660 -0.863208 -0.772900 -0.727734 -0.702963 -0.691420 -0.678145 -0.672102 -0.648505 -0.624663 -0.609958 -0.569545 -0.548292 -0.535947 -0.521276 -0.511953 -0.500593 -0.474475 -0.456177 -0.430896 -0.426083 -0.416126 -0.409258 -0.399323 -0.394961 -0.385994 -0.382015 -0.377391 -0.371920 -0.368448 -0.363286 -0.350547 -0.337734 -0.334452 -0.330519 -0.322245 -0.319794 -0.312036 -0.303485 -0.297816 -0.290667 -0.285807 -0.280271 -0.274295 -0.263206 -0.261296 -0.222092 -0.184777 -0.182769 -0.171137 -0.033953 -0.019729 -0.002327 0.030470 0.046745 0.073125 0.082169 0.091840 0.095108 0.097984 0.099906 0.101785 0.110557 0.114090 0.122463 0.126843 0.135413 0.140397 0.146593 0.150240 0.153384 0.157223 0.162041 0.165432 0.169568 0.170157 0.174208 0.180772 0.183835 0.184899 0.195324 0.197615 0.202402 0.204676 0.213610 0.215326 0.226687 0.229936 0.233584 0.243736 0.246847 0.255089 0.261958 0.269839 0.283022 0.290817 0.296877 0.299916 0.302226 0.309550 0.311717 0.315632 0.326688 0.328317 0.341457 0.348175 0.352148 0.355223 0.362338 0.364578 0.370143 0.380344 0.383199 0.396181 0.401095 0.401452 0.408413 0.415771 0.422501 0.429705 0.435849 0.445143 0.450857 0.461548 0.469404 0.485331 0.486263 0.504087 0.513119 0.518985 0.531316 0.547823 0.558932 0.578462 0.596981 0.621057 0.636409 0.643278 0.658039 0.666264 0.674442 0.695248 0.733911 0.750593 0.760892 0.785023 0.789975 0.803959 0.820985 0.849305 0.855348 0.870813 0.900753 0.915631 0.922099 0.945794 0.948452 0.960667 0.974450 0.987430 0.999121 1.012128 1.039220 1.042931 1.045842 1.050737 1.057428 1.070190 1.079306 1.090035 1.096212 1.110801 1.122082 1.138596 1.143041 1.162139 1.176664 1.184208 1.211641 1.252674 1.277733 1.282218 1.296427 1.361524 1.370079 1.408527 1.451628 1.498338 1.504719 1.788118 5.176907 5.184947 5.236484 7.406829 22.318347 22.477588 22.514511 22.520870 22.541577 22.558415 22.581101 22.615208 22.632776 22.641086 22.652941 22.682049 22.690183 22.716087 22.789633 31.518689 41.563040 191.639548</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">121.096389 29.116576 22.048631 15.957236 15.959677 15.958378 15.957988 15.958231 15.957864 15.955487 15.954755 15.954882 15.954990 15.954573 15.957563 15.957016 15.958014 15.956299 18.393461 17.454820 17.459892 17.473546 2.538047 1.716681 1.512907 1.406109 1.590286 1.459341 1.628063 1.631683 1.621697 1.650310 1.589004 1.558662 1.435317 1.567243 1.683233 1.401424 1.351572 1.424735 1.026010 1.219711 1.121771 1.352791 1.152845 1.100867 1.213679 1.279563 1.181917 1.113607 1.276340 1.188972 1.173393 1.193003 1.122496 1.331192 1.192452 1.181531 1.272058 1.317644 1.423907 1.394948 1.497121 1.390829 1.207457 1.926667 1.595761 1.638497 1.133721 1.745194 1.782184 1.839802 1.367823 1.623422 1.971788 1.928594 1.863991 1.140463 1.074275 1.260852 1.178953 1.391897 1.515560 1.201610 1.355305 1.252742 1.225784 1.323142 1.188870 1.141971 1.346954 1.174395 1.348261 1.186243 1.256765 1.158260 1.391813 1.193243 1.344518 1.179395 1.187426 1.213108 1.500968 1.253941 1.573426 1.335197 1.376163 1.263709 1.425190 1.191034 1.122141 1.363515 1.305752 1.416865 1.440041 1.407017 1.438397 1.257576 1.752423 1.618303 1.953770 1.527568 1.316215 1.311414 1.643811 1.566316 1.844367 1.588076 1.533432 1.905214 1.854918 1.818825 1.794742 1.663538 1.661239 1.984484 2.249638 2.239631 2.202184 2.046166 2.078868 1.751732 1.869851 2.364893 1.828144 1.942496 2.128138 2.033333 2.041913 2.144164 1.820924 2.016113 2.153817 2.469348 1.950257 2.047960 2.354551 2.722451 2.779743 2.262212 2.263880 2.322861 2.221809 1.797023 2.324229 2.573469 2.480974 2.617954 2.670261 2.400108 2.437038 2.796083 2.824258 2.859587 2.914441 2.968791 2.786408 3.029885 2.922205 3.026618 2.954259 2.936082 3.060159 3.022144 2.849972 2.838736 2.541027 2.665029 2.843762 2.656385 2.653326 2.869710 2.823470 2.758794 2.644029 2.747747 2.674736 2.707217 2.668750 2.604864 2.705555 2.767005 2.782115 2.732720 2.707331 2.876099 2.764722 2.942823 2.884841 3.248755 3.602923 5.384865 13.849794 13.891318 13.871659 29.696440 57.407791 57.403995 57.392057 57.412881 57.408160 57.411055 57.408551 57.402556 57.387011 57.386519 57.394587 57.372442 57.388167 57.397161 57.382888 80.073439 105.841585 495.140784</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.107501023328D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2471S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 13:33:38 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.220700 -0.262806 -0.070421 -0.439401 -0.349932 -0.365411 -0.411105 -0.746723 -0.362841 -0.635255 -0.576089 0.521632 -0.384032 -0.435913 -0.374941 -0.375281 0.321210 -0.541165 0.263347 0.207241 0.218012 0.228158 0.237553 0.192651 0.204469 0.271336 0.262343 0.242295 0.204518 0.223019 0.224157 0.230959 0.204356 0.200318 0.237934 0.235191 0.253181 0.242337 0.220944 0.220759 0.242693</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="67">-9.94835 -9.93245 -9.92513 -9.91761 -9.90381 -9.90249 -9.90167 -9.90007 -9.89794 -9.89682 -9.89449 -9.88756 -9.88548 -7.65095 -5.67404 -5.67016 -5.66007 -0.96266 -0.86321 -0.77290 -0.72773 -0.70296 -0.69142 -0.67815 -0.67210 -0.64851 -0.62466 -0.60996 -0.56955 -0.54829 -0.53595 -0.52128 -0.51195 -0.50059 -0.47448 -0.45618 -0.43090 -0.42608 -0.41613 -0.40926 -0.39932 -0.39496 -0.38599 -0.38202 -0.37739 -0.37192 -0.36845 -0.36329 -0.35055 -0.33773 -0.33445 -0.33052 -0.32225 -0.31979 -0.31204 -0.30348 -0.29782 -0.29067 -0.28581 -0.28027 -0.27430 -0.26321 -0.26130 -0.22209 -0.18478 -0.18277 -0.17114</array>
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                  <atom elementType="H"
                        id="a40"
                        x3="-6.04239832"
                        y3="0.62383979"
                        z3="-2.5420782"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.30833847"
                        y3="1.49505316"
                        z3="-1.59597531"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NOS)]</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="6.03659"
                        y3="0.40257"
                        z3="-0.60789"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.5590"
                        y3="1.24672"
                        z3="-0.55997"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.31855"
                        y3="0.11225"
                        z3="-0.12317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.12907"
                        y3="0.8239"
                        z3="-1.09313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.01702"
                        y3="-1.30571"
                        z3="-0.4853"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.94652"
                        y3="0.26766"
                        z3="1.21217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.78762"
                        y3="-1.86655"
                        z3="0.26034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.46076"
                        y3="-0.12306"
                        z3="1.11769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.47592"
                        y3="-1.12472"
                        z3="-0.07263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9517"
                        y3="2.34517"
                        z3="-1.10342"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74346"
                        y3="-1.6816"
                        z3="0.71257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03835"
                        y3="-0.95451"
                        z3="0.38062"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.34801"
                        y3="0.29494"
                        z3="0.98505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.95292"
                        y3="-1.47116"
                        z3="-0.56709"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.51949"
                        y3="1.00037"
                        z3="0.6557"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.13714"
                        y3="-0.77885"
                        z3="-0.91586"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.41889"
                        y3="0.46469"
                        z3="-0.30037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.51286"
                        y3="0.73692"
                        z3="-1.54551"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.98408"
                        y3="0.40011"
                        z3="-2.10005"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80987"
                        y3="-1.32703"
                        z3="-1.57152"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.90085"
                        y3="-1.96241"
                        z3="-0.31236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.41788"
                        y3="-0.35165"
                        z3="1.95571"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.8600"
                        y3="1.3207"
                        z3="1.53035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.95915"
                        y3="-1.84086"
                        z3="1.35624"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.68994"
                        y3="-2.93935"
                        z3="-0.00606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.05678"
                        y3="0.41213"
                        z3="1.87357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6133"
                        y3="-1.20943"
                        z3="1.22839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.60196"
                        y3="-0.0474"
                        z3="0.14513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.2715"
                        y3="-1.20067"
                        z3="-1.16003"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.65409"
                        y3="2.80202"
                        z3="-1.82184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.91806"
                        y3="2.60285"
                        z3="-1.40328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.15501"
                        y3="2.78992"
                        z3="-0.11504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.52905"
                        y3="-1.60056"
                        z3="1.79757"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.84944"
                        y3="-2.76245"
                        z3="0.49095"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.66088"
                        y3="0.71882"
                        z3="1.72811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.74199"
                        y3="-2.43637"
                        z3="-1.04471"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.76172"
                        y3="1.96003"
                        z3="1.1227"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.82001"
                        y3="-1.21498"
                        z3="-1.65144"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.94327"
                        y3="-0.23334"
                        z3="-1.22822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.0424"
                        y3="0.62384"
                        z3="-2.54208"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.30834"
                        y3="1.49505"
                        z3="-1.59598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C15H23NOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.2315999999999</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/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19391.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=000217446-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">000217446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000419 0.000093 0.085630 0.026964</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">-2.607329e-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">1356.9433400431</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="6.036587"
                                 y3="0.402566"
                                 z3="-0.607887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.558995"
                                 y3="1.246723"
                                 z3="-0.55997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.318552"
                                 y3="0.112247"
                                 z3="-0.12317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.129072"
                                 y3="0.823895"
                                 z3="-1.093135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.017024"
                                 y3="-1.305711"
                                 z3="-0.4853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.946517"
                                 y3="0.267664"
                                 z3="1.212171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.787624"
                                 y3="-1.866549"
                                 z3="0.260341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.460759"
                                 y3="-0.123064"
                                 z3="1.117688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.475917"
                                 y3="-1.12472"
                                 z3="-0.07263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9517"
                                 y3="2.345172"
                                 z3="-1.103424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.74346"
                                 y3="-1.681599"
                                 z3="0.712567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.038345"
                                 y3="-0.954512"
                                 z3="0.38062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.348014"
                                 y3="0.294943"
                                 z3="0.985045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.952918"
                                 y3="-1.471155"
                                 z3="-0.567087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.519485"
                                 y3="1.000367"
                                 z3="0.655695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.137141"
                                 y3="-0.778853"
                                 z3="-0.915858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.418892"
                                 y3="0.464687"
                                 z3="-0.300369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.512856"
                                 y3="0.736916"
                                 z3="-1.545506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.984077"
                                 y3="0.400107"
                                 z3="-2.100045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.809869"
                                 y3="-1.327031"
                                 z3="-1.571524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.900846"
                                 y3="-1.962411"
                                 z3="-0.312364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.417878"
                                 y3="-0.351646"
                                 z3="1.955713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.859997"
                                 y3="1.320698"
                                 z3="1.530349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.959151"
                                 y3="-1.840864"
                                 z3="1.356243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.689938"
                                 y3="-2.939349"
                                 z3="-0.006063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.056776"
                                 y3="0.412131"
                                 z3="1.873572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.613296"
                                 y3="-1.209427"
                                 z3="1.22839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.601958"
                                 y3="-0.047396"
                                 z3="0.145126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.271501"
                                 y3="-1.200668"
                                 z3="-1.16003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.654095"
                                 y3="2.802022"
                                 z3="-1.821839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.918061"
                                 y3="2.602848"
                                 z3="-1.403276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.155015"
                                 y3="2.789916"
                                 z3="-0.115039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.529051"
                                 y3="-1.600556"
                                 z3="1.797574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.849441"
                                 y3="-2.76245"
                                 z3="0.490949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.660881"
                                 y3="0.718815"
                                 z3="1.728105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.741987"
                                 y3="-2.436365"
                                 z3="-1.044711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.761721"
                                 y3="1.960033"
                                 z3="1.122696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.820013"
                                 y3="-1.21498"
                                 z3="-1.651441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.943271"
                                 y3="-0.233338"
                                 z3="-1.22822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.042398"
                                 y3="0.62384"
                                 z3="-2.542078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.308338"
                                 y3="1.495053"
                                 z3="-1.595975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 11.626367 0.000000 2.776139 8.960395 0.000000 2.012858 9.711935 1.450592 0.000000 3.471455 8.948106 1.494210 2.478172 0.000000 2.774744 9.718734 1.483789 2.378477 2.494168 0.000000 4.894526 8.021109 2.531098 3.814809 1.543355 3.181456 0.000000 1.893535 11.230576 2.486795 2.749156 3.152787 1.566692 4.155322 0.000000 5.791386 6.502415 3.100519 4.264279 2.580752 3.954050 1.543294 5.221956 0.000000 2.892409 9.589330 2.519470 1.531617 3.818985 3.110956 4.927644 3.647299 5.018342 0.000000 7.215011 5.777871 4.518438 5.768850 3.964520 5.103441 2.577809 6.409796 1.553554 6.446490 0.000000 8.247626 4.257361 5.485264 6.585721 5.141003 6.164719 3.935012 7.580972 2.560453 6.997924 1.521700 0.000000 8.535253 3.688273 5.776806 6.822849 5.788578 6.298686 4.722366 7.821078 3.332973 6.946333 2.560382 1.422098 0.000000 9.182793 3.765441 6.483484 7.463147 5.972794 7.334266 4.828427 8.685953 3.481582 7.907323 2.561934 1.414748 2.427782 0.000000 9.657770 2.387076 6.939318 7.847928 7.024658 7.522480 6.044908 9.062026 4.583633 7.792407 3.860374 2.467994 1.406570 2.815069 0.000000 10.246723 2.500257 7.550482 8.422025 7.186448 8.424324 6.137538 9.832856 4.702229 8.673181 3.870890 2.473187 2.822666 1.415382 2.452937 0.000000 10.460185 1.406701 7.747493 8.592159 7.646003 8.503332 6.653563 9.998192 5.151430 8.616724 4.375087 2.853923 2.443284 2.442888 1.417725 1.415840 0.000000 12.588862 1.463228 9.953383 10.651894 9.803824 10.826978 8.884654 12.296326 7.380921 10.596644 6.650868 5.156757 4.893356 4.301865 3.724911 2.887565 2.451359 0.000000 2.537585 9.703546 2.105664 1.102038 2.540159 3.315076 3.941263 3.578841 4.329283 2.185767 5.881657 6.652688 7.044446 7.346665 8.016100 8.291347 8.593771 10.516965 0.000000 3.785738 8.813929 2.104283 2.568197 1.106006 3.403524 2.166055 3.963410 2.781177 3.874012 4.238978 5.239734 5.980853 5.851443 7.101972 6.999382 7.555202 9.548495 2.154322 0.000000 3.200287 9.992419 2.163115 2.902618 1.114587 2.701764 2.191549 2.803850 3.534026 4.379912 4.764338 6.063834 6.769577 6.876067 8.048385 8.147039 8.666544 10.828305 2.963819 1.783094 0.000000 3.741459 9.458736 2.132327 3.344124 2.651314 1.102660 2.797668 2.219887 3.656084 4.112920 4.542127 5.710931 5.882668 6.942972 7.186445 8.093623 8.195808 10.585980 4.163519 3.709778 2.823472 0.000000 3.186309 9.648436 2.118405 2.683632 3.416353 1.103451 4.008266 2.194807 4.472316 2.827493 5.556471 6.425644 6.315768 7.655684 7.438036 8.622428 8.521988 10.835025 3.747352 4.211277 3.765111 1.781330 0.000000 5.051363 8.350304 2.802013 4.220065 2.190152 2.901081 1.109542 3.907557 2.180487 5.248153 2.782767 4.209208 4.821943 5.288129 6.211185 6.592047 6.981358 9.318798 4.590011 3.091855 2.563046 2.169106 3.693102 0.000000 5.515791 8.389103 3.460973 4.614445 2.158610 4.106236 1.109691 4.838736 2.184298 5.852002 2.831923 4.241367 5.267637 4.901679 6.564859 6.280949 6.999420 9.119794 4.560680 2.510873 2.436461 3.678389 5.021725 1.770599 0.000000 2.481560 11.897260 3.402173 3.561873 4.213710 2.216194 5.101035 1.101377 6.107012 4.126802 7.209358 8.344316 8.452438 9.522509 9.671299 10.635568 10.698991 13.030396 4.481725 5.043389 3.881340 2.748433 2.401902 4.704694 5.816762 0.000000 2.479841 11.578039 2.973111 3.424441 3.112336 2.227154 4.000587 1.102591 5.300235 4.564365 6.395105 7.702682 8.105850 8.756270 9.413759 9.992708 10.285162 12.590723 4.040227 3.963906 2.423508 2.466708 3.093019 3.710503 4.461977 1.800662 0.000000 5.504969 6.334765 2.734475 3.838355 2.795235 3.524759 2.174488 4.955759 1.106314 4.301631 2.191520 2.801699 3.086259 3.895058 4.283081 4.911189 5.066520 7.354860 4.084089 3.075585 3.841776 3.361577 3.795437 2.554468 3.093534 5.740534 5.257118 0.000000 6.009279 6.351730 3.476111 4.357084 2.829168 4.614009 2.181623 5.768676 1.109050 5.110778 2.183589 2.787397 3.701359 3.289623 4.744785 4.435501 5.050961 7.066139 4.150823 2.574608 3.804068 4.508701 5.145166 3.096715 2.523215 6.728541 5.851444 1.772758 0.000000 3.023632 10.407616 3.450223 2.172474 4.619503 4.016074 5.860690 4.224648 5.994681 1.103717 7.460541 7.984430 7.949439 8.814822 8.728777 9.535685 9.491949 11.359657 2.509087 4.529118 5.054277 5.073830 3.749944 6.238535 6.711677 4.618999 5.129882 5.329911 5.972156 0.000000 3.898601 8.626165 2.828809 2.174261 4.016131 3.653953 4.901124 4.500130 4.650747 1.106670 6.019968 6.356340 6.225917 7.194797 6.946172 7.838964 7.721335 9.614787 2.544395 3.934967 4.795576 4.501295 3.337261 5.317991 5.846062 5.038701 5.359421 3.845215 4.640063 1.796853 0.000000 3.079392 9.845882 2.805289 2.196038 4.266881 2.857746 5.237186 3.421993 5.372331 1.102742 6.683894 7.254249 7.051557 8.299626 7.917984 9.062962 8.885545 10.957396 3.111375 4.569466 4.763208 3.834162 2.225520 5.332036 6.238025 3.636637 4.463869 4.554365 5.665549 1.778312 1.795718 0.000000 7.273675 6.242223 4.628931 5.994353 4.227658 4.885044 2.792995 6.206694 2.175786 6.637898 1.108954 2.168663 2.749863 3.388731 4.124486 4.588706 4.878264 7.241953 6.289866 4.751213 4.920037 4.142829 5.279098 2.538439 3.157433 6.886930 6.181050 2.534181 3.090019 7.703755 6.308457 6.698866 0.000000 7.657816 6.273579 5.100313 6.336938 4.245551 5.718651 2.794625 6.868609 2.180907 7.188935 1.108416 2.166634 3.440567 2.685423 4.616824 4.089344 4.876636 6.961823 6.330712 4.439006 4.883708 5.115420 6.319118 3.079975 2.593600 7.725636 6.687501 3.098011 2.534049 8.160959 6.824118 7.499371 1.777615 0.000000 8.050335 4.550744 5.346952 6.441583 5.557037 5.649127 4.553090 7.197161 3.347712 6.493355 2.763144 2.181334 1.097250 3.425381 2.164196 3.919874 3.433062 5.853078 6.828020 5.921203 6.502714 5.195333 5.557109 4.449143 5.255235 7.725118 7.541981 2.865893 3.969866 7.537956 5.858484 6.442925 2.581733 3.782618 0.000000 9.236542 4.662150 6.638885 7.605465 5.895551 7.559191 4.748181 8.792745 3.608360 8.226299 2.766190 2.173147 3.425663 1.097382 3.912417 2.170346 3.432515 4.953782 7.375584 5.686058 6.699865 7.161881 8.020764 5.312241 4.579710 9.697862 8.745463 4.278417 3.259042 9.096519 7.586724 8.703272 3.697871 2.458925 4.337333 0.000000 10.071120 2.563273 7.422719 8.274378 7.694291 7.892341 6.795706 9.454811 5.376066 8.037463 4.747588 3.466306 2.188616 3.909294 1.094407 3.434842 2.166344 4.022942 8.533277 7.826200 8.726964 7.588440 7.659342 6.872390 7.416106 9.968084 9.896848 4.901745 5.609612 8.955735 7.170302 8.055768 4.856275 5.584114 2.514094 5.006578 0.000000 11.025934 2.792380 8.386500 9.195371 7.923842 9.340801 6.909437 10.703020 5.526994 9.482508 4.735457 3.454677 3.916849 2.174280 3.452827 1.094351 2.192618 2.585892 8.962240 7.631123 8.854669 9.034365 9.586241 7.442779 6.932545 11.548928 10.823465 5.829981 5.115193 10.291942 8.632218 9.947404 5.518761 4.769690 5.014081 2.485577 4.347013 0.000000 13.010223 2.133860 10.326934 11.123523 10.045367 11.171123 9.006205 12.624397 7.561369 11.196637 6.655958 5.212174 5.127768 4.229918 4.097984 2.875678 2.778603 1.107845 10.980358 9.820273 11.019227 10.839965 11.257679 9.408332 9.129538 13.380544 12.831799 7.671449 7.279651 12.002695 10.262576 11.556435 7.222668 6.818117 6.127813 4.747398 4.523267 2.377175 0.000000 12.234866 2.133170 9.681954 10.276101 9.488236 10.677063 8.681292 12.094394 7.186381 10.242788 6.632232 5.202480 5.118324 4.223089 4.090552 2.870913 2.772429 1.107823 10.038708 9.116496 10.513250 10.520386 10.729758 9.235608 8.883508 12.881490 12.386787 7.198548 6.715967 10.939752 9.246792 10.703721 7.360537 6.901668 6.118919 4.743382 4.518569 2.380907 1.809019 0.000000 13.425977 2.048213 10.817213 11.468114 10.755974 11.664644 9.873338 13.154167 8.353348 11.302821 7.649713 6.138414 5.718981 5.369049 4.435103 3.961022 3.330037 1.100050 11.356568 10.504421 11.800319 11.448864 11.598966 10.282523 10.156806 13.850514 13.500366 8.245203 8.056731 12.035738 10.288031 11.630920 8.188877 8.012424 6.598926 6.050744 4.492869 3.679554 1.804398 1.804640 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NOS</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="5.581601"
                                 y3="0.594235"
                                 z3="-0.484381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.994052"
                                 y3="1.337304"
                                 z3="0.305884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.880809"
                                 y3="0.146877"
                                 z3="-0.023361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.661817"
                                 y3="1.151678"
                                 z3="-0.719506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.55044"
                                 y3="-1.060031"
                                 z3="-0.839995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.560387"
                                 y3="-0.166013"
                                 z3="1.258007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.344045"
                                 y3="-1.847093"
                                 z3="-0.285839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.065649"
                                 y3="-0.495901"
                                 z3="0.975369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.028839"
                                 y3="-1.039651"
                                 z3="-0.291004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.500719"
                                 y3="2.582656"
                                 z3="-0.197777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.166005"
                                 y3="-1.836611"
                                 z3="0.301223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.464524"
                                 y3="-1.043313"
                                 z3="0.291277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.737564"
                                 y3="-0.07986"
                                 z3="1.301015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.419779"
                                 y3="-1.203984"
                                 z3="-0.739831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.912901"
                                 y3="0.692558"
                                 z3="1.281202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.608734"
                                 y3="-0.437221"
                                 z3="-0.781882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.853524"
                                 y3="0.516943"
                                 z3="0.235099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.989919"
                                 y3="1.195985"
                                 z3="-0.756808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.474319"
                                 y3="1.100757"
                                 z3="-1.804282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.302208"
                                 y3="-0.706002"
                                 z3="-1.85798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.432974"
                                 y3="-1.733582"
                                 z3="-0.938813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.053497"
                                 y3="-1.005254"
                                 z3="1.762581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.497384"
                                 y3="0.712426"
                                 z3="1.922823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.557089"
                                 y3="-2.200464"
                                 z3="0.744124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.224723"
                                 y3="-2.762461"
                                 z3="-0.901694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.695554"
                                 y3="-0.252558"
                                 z3="1.845446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.210446"
                                 y3="-1.553352"
                                 z3="0.698717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.174705"
                                 y3="-0.103178"
                                 z3="0.279673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.217294"
                                 y3="-0.736484"
                                 z3="-1.329032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.180414"
                                 y3="3.261231"
                                 z3="-0.741598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.459357"
                                 y3="2.925016"
                                 z3="-0.349677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.74602"
                                 y3="2.659801"
                                 z3="0.874564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.909922"
                                 y3="-2.134142"
                                 z3="1.338371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.292012"
                                 y3="-2.775006"
                                 z3="-0.275078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.018306"
                                 y3="0.063671"
                                 z3="2.117118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.237526"
                                 y3="-1.944645"
                                 z3="-1.528787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.126896"
                                 y3="1.43159"
                                 z3="2.059511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.323585"
                                 y3="-0.594822"
                                 z3="-1.595365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.418564"
                                 y3="0.174622"
                                 z3="-0.776841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.558673"
                                 y3="1.434883"
                                 z3="-1.74889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.778457"
                                 y3="1.922761"
                                 z3="-0.511622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.2315999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NOS/c1-13-16(11-12-18-13)10-4-3-5-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,9,7,11,13,14,15,16,5,6,8,4,12,17,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:41SONCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s1s6;s7;s4;s9;s11;s12;s12;s13;s14;s2s15s16;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9332013 0.1070646 0.1023693</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= 12561 NPrTT= 61871 LenC2= 10409 LenP2D= 32366.</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= 234 RedAO= T EigKep= 7.44D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41.</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">-1112.03898359956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.12067780866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081694209103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.31868875035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198010941683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.33779750788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019108757537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36064431955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022846811666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36180941374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001165094191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36188999497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080581233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36191474179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024746819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210643994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191698150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210700734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210712888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210758529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210761537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210761600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210761620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.36210761620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1112.36210762</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">1.107501458367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.320799705806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743992799780e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186100 IEndB=      186100 NGot=   939524096 MDV=   561336737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336737 LenY=   561281540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523448 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=384502138.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.37D+02 7.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.09D+02 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.09D-01 4.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.44D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.33D-08 6.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.13D-13 7.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.15D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 560 with 126 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 189.41 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">247.715 -23.887 164.709 13.482 5.246 155.794</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.850 -53.384 288.073 24.922 22.541 302.161</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">PT2869.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 13:45:44 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.05047 -18.78762 -14.00750 -9.95837 -9.95167 -9.94835 -9.93244 -9.92513 -9.91760 -9.90380 -9.90249 -9.90166 -9.90007 -9.89793 -9.89682 -9.89450 -9.88756 -9.88549 -7.65093 -5.67403 -5.67014 -5.66005 -0.96266 -0.86320 -0.77290 -0.72773 -0.70296 -0.69142 -0.67814 -0.67210 -0.64850 -0.62466 -0.60996 -0.56954 -0.54829 -0.53594 -0.52127 -0.51195 -0.50059 -0.47448 -0.45617 -0.43089 -0.42607 -0.41612 -0.40926 -0.39932 -0.39496 -0.38599 -0.38201 -0.37739 -0.37191 -0.36845 -0.36329 -0.35054 -0.33773 -0.33445 -0.33052 -0.32224 -0.31979 -0.31203 -0.30348 -0.29781 -0.29066 -0.28580 -0.28027 -0.27429 -0.26320 -0.26129 -0.22208 -0.18477 -0.18275 -0.17111</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03395 -0.01972 -0.00231 0.03049 0.04674 0.07314 0.08218 0.09185 0.09511 0.09799 0.09991 0.10178 0.11056 0.11411 0.12246 0.12685 0.13543 0.14041 0.14660 0.15025 0.15338 0.15723 0.16204 0.16545 0.16957 0.17016 0.17422 0.18077 0.18383 0.18490 0.19533 0.19763 0.20241 0.20469 0.21362 0.21533 0.22670 0.22994 0.23359 0.24374 0.24685 0.25511 0.26196 0.26986 0.28303 0.29085 0.29688 0.29992 0.30223 0.30955 0.31173 0.31566 0.32669 0.32831 0.34145 0.34818 0.35216 0.35526 0.36235 0.36460 0.37016 0.38039 0.38319 0.39619 0.40111 0.40146 0.40842 0.41578 0.42251 0.42971 0.43588 0.44514 0.45088 0.46156 0.46941 0.48534 0.48627 0.50409 0.51309 0.51902 0.53133 0.54782 0.55896 0.57849 0.59699 0.62108 0.63642 0.64331 0.65806 0.66631 0.67447 0.69526 0.73394 0.75060 0.76092 0.78504 0.78999 0.80398 0.82098 0.84931 0.85536 0.87083 0.90076 0.91565 0.92211 0.94579 0.94847 0.96067 0.97446 0.98745 0.99911 1.01213 1.03923 1.04294 1.04585 1.05075 1.05744 1.07020 1.07931 1.09005 1.09623 1.11081 1.12209 1.13861 1.14305 1.16214 1.17666 1.18421 1.21165 1.25268 1.27774 1.28222 1.29643 1.36154 1.37008 1.40856 1.45164 1.49836 1.50471 1.78813 5.17694 5.18496 5.23649 7.40685 22.31835 22.47760 22.51452 22.52087 22.54158 22.55842 22.58111 22.61521 22.63278 22.64109 22.65295 22.68205 22.69019 22.71609 22.78964 31.51872 41.56304 191.63957</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">0.116983 -0.269066 -0.050158 -0.356132 -0.342344 -0.374715 -0.407443 -0.716970 -0.355617 -0.638790 -0.563402 0.514877 -0.381477 -0.434276 -0.359214 -0.354784 0.314601 -0.538508 0.248850 0.206804 0.224826 0.234651 0.233246 0.193367 0.203763 0.263333 0.254114 0.236460 0.199454 0.225928 0.219965 0.226948 0.200959 0.198788 0.232009 0.228449 0.246299 0.236331 0.219042 0.219177 0.243674</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.116983 -0.269066 -0.050158 -0.107283 0.089286 0.093182 -0.010313 -0.199523 0.080298 0.034051 -0.163655 0.514877 -0.149468 -0.205828 -0.112915 -0.118454 0.314601 0.143386</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">-9.01407366e-01 -5.86861415e-01 -2.30890927e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47714826e+02 -2.38870650e+01 1.64708989e+02 1.34824832e+01 5.24615358e+00 1.55794042e+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">-17.6248 -5.7579 -0.0012 -0.0007 0.0005 5.0227 10.8727 16.6724 24.1673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">7.3886 15.6300 20.4587 42.6145 51.9215 78.1984 92.9002 114.1506 142.2242 185.3377 213.2691 221.1695 227.4883 235.5248 246.1633 276.2262 289.3230 333.4887 356.3044 394.1664 412.7251 429.3170 436.7175 454.2341 500.4369 532.0275 536.5495 548.1045 626.0804 634.4351 660.5092 711.2724 722.9598 737.1338 759.8497 808.7801 818.1326 831.1355 841.0390 854.2337 882.0344 912.8507 933.7256 936.7029 961.7302 989.3598 992.4979 1001.7007 1004.6315 1011.3099 1033.2484 1053.3284 1071.7878 1091.6625 1093.1189 1112.8632 1121.6515 1133.6371 1139.8008 1153.3905 1156.7143 1181.5053 1202.4319 1217.6178 1220.9736 1227.9196 1245.0235 1263.1449 1269.5945 1281.8449 1297.3781 1308.5772 1312.8992 1324.9983 1348.8162 1356.3570 1380.0935 1383.7404 1393.2004 1417.0947 1436.4145 1453.2091 1455.5998 1460.4133 1464.7371 1465.9723 1468.7353 1473.7331 1474.7356 1481.4223 1486.7238 1502.9753 1586.1937 1624.6937 2916.6218 2955.7044 2965.2535 2966.6168 2980.9334 2984.5834 3006.9677 3016.1624 3026.6371 3032.2111 3034.3235 3042.0073 3054.7239 3065.2070 3082.5191 3086.6942 3104.0317 3108.7800 3116.4479 3121.2984 3122.0414 3159.1584 3164.5505</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.1370 3.8155 4.5100 4.0297 4.2056 3.7539 2.5543 2.7419 3.1383 2.9463 2.4119 1.4306 1.6163 2.6632 1.5383 2.4853 2.4411 2.5948 3.4611 2.7485 2.9752 4.9823 4.4444 3.0060 3.4508 3.3166 3.6134 3.0711 3.1959 6.7171 3.3769 3.5832 1.6775 3.6489 1.4286 1.7253 2.3102 1.7707 1.5409 1.6748 1.7954 2.9921 1.6688 1.6192 1.3546 3.5929 2.3830 1.6089 2.4158 1.6970 2.9969 1.8066 1.9775 1.7535 1.9948 1.2602 1.4406 1.7869 1.4449 1.3362 1.3209 1.2201 1.4860 2.0016 1.5696 4.3330 1.4409 1.3414 1.2522 1.1194 1.3680 1.2832 1.1846 1.3973 1.4885 1.5188 1.2823 5.0578 1.2956 3.2317 1.1707 1.0716 1.0768 1.0676 1.0612 1.0504 1.0857 1.0768 1.0774 1.0783 1.0969 2.4805 6.9850 6.4983 1.0673 1.0331 1.0597 1.0600 1.0626 1.0375 1.0955 1.1006 1.0584 1.0609 1.0933 1.1038 1.1029 1.0882 1.0975 1.1022 1.0995 1.1076 1.0894 1.0918 1.0964 1.0934 1.0951</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0001 0.0005 0.0011 0.0043 0.0067 0.0135 0.0130 0.0211 0.0374 0.0596 0.0646 0.0412 0.0493 0.0870 0.0549 0.1117 0.1204 0.1700 0.2589 0.2516 0.2986 0.5410 0.4994 0.3654 0.5092 0.5531 0.6129 0.5436 0.7381 1.5930 0.8680 1.0680 0.5166 1.1682 0.4860 0.6649 0.9110 0.7207 0.6422 0.7201 0.8230 1.4690 0.8572 0.8371 0.7382 2.0721 1.3830 0.9512 1.4365 1.0226 1.8851 1.1810 1.3384 1.2312 1.4043 0.9196 1.0678 1.3530 1.1060 1.0473 1.0413 1.0035 1.2659 1.7484 1.3787 3.8493 1.3159 1.2610 1.1892 1.0837 1.3566 1.2947 1.2031 1.4453 1.5956 1.6463 1.4390 5.7059 1.4817 3.8237 1.4232 1.3334 1.3442 1.3416 1.3414 1.3300 1.3799 1.3779 1.3805 1.3943 1.4285 3.3014 10.3545 10.1062 5.3494 5.3177 5.4900 5.4965 5.5632 5.4452 5.8360 5.8993 5.7126 5.7469 5.9309 6.0179 6.0635 6.0238 6.1444 6.1870 6.2418 6.3070 6.2341 6.2669 6.2964 6.4294 6.4616</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">1.0228 0.3828 0.2962 0.6179 1.2907 1.2009 2.8541 2.9679 2.4076 1.2131 1.8615 0.7503 0.9433 2.3063 0.1490 1.3016 2.5451 1.2649 6.9511 6.0743 1.1081 25.0811 2.0272 12.0182 0.8349 28.7857 3.6295 18.2946 47.4319 0.2957 4.5717 8.3047 8.8893 6.5954 5.7016 28.6038 2.1783 25.4868 15.7200 19.0724 5.0551 18.2924 3.9379 2.8177 0.1852 19.7722 25.3126 3.7794 19.9205 13.3357 4.7026 17.5866 1.9892 7.2565 41.6231 0.2503 18.5072 33.5905 11.0126 18.5243 0.8405 48.2657 27.5308 30.8788 28.8247 148.5429 1.1159 3.2537 3.5221 3.0256 11.6894 0.6143 4.7963 1.4319 30.7284 5.8183 1.3413 7.8677 21.7826 1.5795 9.3739 3.2296 1.3235 7.5765 10.4461 12.7953 2.1725 62.2994 14.4931 13.4152 17.1496 124.6986 7.6007 34.3631 44.3477 72.8420 0.7108 45.6105 57.8099 28.3759 16.7247 4.2484 26.3521 35.6888 27.1121 52.5298 62.6065 8.8171 26.6067 18.9348 23.7946 30.9724 22.0835 36.0625 7.1399 18.5140 4.7760</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7962</scalar>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.381E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.308E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.350313</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3696549</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8933234 -0.6402379 -0.0481752</array>
                  <array dataType="xsd:double"
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