<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="1.5351" y3="1.4583" z3="0.5253"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.2797"
                        y3="-0.0703"
                        z3="0.0054"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.0508"
                        y3="0.9784"
                        z3="-0.3032"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.8293"
                        y3="-0.8635"
                        z3="0.2493"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1832"
                        y3="0.9285"
                        z3="0.3464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2076"
                        y3="-0.4175"
                        z3="-1.4746"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.6378"
                        y3="0.5415"
                        z3="0.3174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0903"
                        y3="-1.3338"
                        z3="0.8325"/>
                  <atom elementType="C" id="a9" x3="0.1859" y3="0.3088" z3="0.1196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2998"
                        y3="-1.4103"
                        z3="-1.8074"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8203"
                        y3="1.7967"
                        z3="-0.5076"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1629"
                        y3="-0.9825"
                        z3="2.3024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8857"
                        y3="0.4365"
                        z3="0.1359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0046"
                        y3="-0.0596"
                        z3="-0.5557"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1903"
                        y3="-1.3112"
                        z3="-0.1857"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3295"
                        y3="1.3089"
                        z3="1.3621"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2724"
                        y3="1.7750"
                        z3="-0.3423"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2544"
                        y3="-0.9161"
                        z3="-1.6707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.2410"
                        y3="0.4874"
                        z3="-2.0862"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6504"
                        y3="0.8527"
                        z3="1.3659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4350"
                        y3="-0.1926"
                        z3="0.1779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.1727"
                        y3="-1.8530"
                        z3="0.5450"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9276"
                        y3="-2.0092"
                        z3="0.6356"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3450"
                        y3="0.0157"
                        z3="-0.9196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3418"
                        y3="-0.5565"
                        z3="0.7644"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2283"
                        y3="-1.6361"
                        z3="-2.8795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1960"
                        y3="-2.3781"
                        z3="-1.3121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.3135"
                        y3="-1.0304"
                        z3="-1.6667"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8033"
                        y3="2.2184"
                        z3="-0.2601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1090"
                        y3="2.5935"
                        z3="-0.2799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8500"
                        y3="1.6258"
                        z3="-1.5856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9980"
                        y3="-1.9049"
                        z3="2.8745"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.3866"
                        y3="-0.2945"
                        z3="2.6427"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1414"
                        y3="-0.6231"
                        z3="2.6290"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8891"
                        y3="0.0452"
                        z3="0.0791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3105"
                        y3="-0.0766"
                        z3="-1.6058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2363"
                        y3="1.9642"
                        z3="-0.4394"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.0941"
                        y3="-1.9836"
                        z3="-1.0448"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.6694"
                        y3="-1.8628"
                        z3="0.6301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 11 H 24 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.2027999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/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-16367.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=000036843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000036843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 13 5 6 7 8 13 14 37 13 15 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8183 1.7378 1.5219 1.5219 1.5219 1.522 1.3579 1.4321 1.0123 1.3062 1.4973 1.5198 1.0944 1.0949 1.513 1.0935 1.0927 1.5131 1.0938 1.0927 1.513 1.0928 1.0936 1.0914 1.0903 1.098 1.0921 1.0917 1.0979 1.0921 1.0919 1.0979 1.0917 1.0924 1.5383 1.0938 1.0939 1.0952 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 5 5 5 6 6 7 13 13 14 13 2 2 2 9 9 16 2 2 2 10 10 18 2 2 2 11 11 20 2 2 2 12 12 22 1 1 1 5 5 24 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 3 3 3 15 15 35 4 4 4 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 6 7 8 7 8 8 14 37 37 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 4 4 15 35 36 35 36 36 14 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">98.9153 109.4804 109.4621 109.4756 109.4728 109.4627 109.4738 109.8287 126.1111 124.0601 103.4808 110.3646 109.8613 107.9241 113.618 107.1431 107.7067 109.2321 108.6465 110.7278 106.895 113.4662 107.6908 109.2288 108.7344 110.7828 106.5741 113.5612 107.7662 109.2216 110.8513 108.6375 113.9655 106.3536 107.5831 112.1698 105.9056 105.2875 112.5139 111.3548 109.2156 107.6204 114.3999 114.432 104.7385 104.945 109.7668 107.6805 114.394 114.315 104.8276 104.9712 109.7407 107.6958 114.5215 114.1938 105.0847 104.7834 109.6592 120.3086 122.155 117.5364 101.2304 111.5192 111.5165 111.4956 111.4861 109.4207 107.9237 109.3674 109.3801 110.9373 110.9402 108.2724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 13 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 14 14 37 37 13 13 13 37 37 37 15 15 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 13 13 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 24 25 3 4 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 4 1 4 15 35 36 15 35 36 1 3 14 38 39 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 38 39 4 38 39 4 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-179.4049 -56.3083 59.3289 149.9929 -29.9976 -63.3185 170.6337 53.4581 176.6796 50.6317 -66.5438 56.6793 -69.3685 173.4559 -179.994 63.7381 -54.3356 -59.9986 -176.2665 65.6598 60.0002 -56.2677 -174.3413 60.0031 -55.9291 -174.1807 -60.0035 -175.9357 65.8127 -179.9956 64.0723 -54.1794 59.9903 -66.3881 175.6027 179.9989 53.6205 -64.3886 -60.0029 173.6187 55.6096 -179.9823 0.0086 -0.0714 179.9195 -0.0033 -118.6799 118.6611 -179.9164 61.407 -61.252 179.9815 -0.0092 0.0063 -120.7775 120.801 -179.5536 61.1554 -61.8423 -55.6474 -174.9384 62.0639 63.1859 -56.1051 -179.1028 179.5949 -64.4806 63.3959 -63.0269 52.8976 -179.2259 55.5327 171.4572 -60.6662 -179.7568 -63.6857 64.0396 -62.4526 53.6186 -178.6561 56.0438 172.1149 -60.1598 -178.579 -62.1043 65.5097 -54.0026 62.472 -169.914 64.3543 -179.171 -51.557 -0.0018 119.7957 -119.8164 118.6918 -121.5107 -1.1228 -118.688 1.1094 121.4973</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 49214 LenC2= 9157 LenP2D= 29142.</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= 206 RedAO= T EigKep= 3.08D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 19 out of a maximum of 224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00179 0.00253 0.00346 0.00427 0.00502 0.00594 0.00642 0.00768 0.00861 0.00905 0.01234 0.01560 0.01962 0.02365 0.03414 0.03586 0.03729 0.04226 0.04423 0.04667 0.04699 0.04769 0.04833 0.04872 0.05037 0.05051 0.05228 0.05242 0.05336 0.05612 0.05775 0.05922 0.05985 0.05989 0.06169 0.06493 0.07288 0.08282 0.08535 0.08792 0.08841 0.08922 0.09116 0.10734 0.11102 0.11604 0.12385 0.12518 0.12550 0.12681 0.13685 0.15490 0.15760 0.15816 0.15888 0.15999 0.16008 0.16019 0.16035 0.16090 0.16236 0.17849 0.18693 0.20757 0.22078 0.22562 0.22844 0.24569 0.24990 0.25124 0.26364 0.27521 0.27851 0.29271 0.30090 0.30312 0.30577 0.30943 0.31075 0.31734 0.32161 0.33007 0.33861 0.33912 0.33937 0.34151 0.34205 0.34223 0.34310 0.34348 0.34355 0.34382 0.34430 0.34452 0.34481 0.34531 0.34547 0.34574 0.34602 0.34631 0.34708 0.34746 0.34870 0.35018 0.38116 0.38843 0.42226 0.45564 0.50094 0.59401 0.64052</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.27350328D-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">0.00174804 0.00000164 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000140 0.00000050 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">3.57285 3.45811 2.93579 2.93115 2.93272 2.93935 2.60789 2.81044 1.92360 2.48866 2.86217 2.90271 2.08383 2.08232 2.89794 2.08421 2.08365 2.89828 2.08176 2.08439 2.89851 2.08506 2.08405 2.08185 2.07863 2.08698 2.08252 2.08346 2.08702 2.08293 2.08382 2.08845 2.09047 2.08479 2.98121 2.08744 2.08657 2.08639 2.08493 1.70994 1.89761 1.88835 1.93795 1.94304 1.90244 1.89482 1.90440 2.20278 2.17273 1.84245 2.01402 1.87342 1.85638 1.88560 1.92130 1.91114 2.02145 1.84812 1.85183 1.92146 1.93191 1.88226 2.01870 1.84264 1.85298 1.92567 1.93334 1.88359 2.01164 1.84707 1.84743 1.93440 1.93327 1.88305 1.89574 1.81641 1.85110 1.99322 1.96296 1.93245 1.87776 1.97501 1.97336 1.86374 1.86585 1.90154 1.87640 1.97376 1.97601 1.86281 1.86514 1.90289 1.87218 1.97407 1.96597 1.87627 1.86064 1.90866 2.06746 2.16826 2.04744 1.76555 1.93860 1.93756 1.96272 1.96056 1.89706 1.86364 1.90529 1.90746 1.95195 1.94978 1.88516 1.34841 -2.80485 -0.76533 2.96704 -0.18252 -1.16826 3.01210 0.96766 3.00236 0.89954 -1.14490 0.92464 -1.17817 3.06057 -3.02762 1.12083 -0.87660 -0.94900 -3.08373 1.20203 1.14072 -0.99401 -2.99144 1.12513 -1.00913 -3.00614 -0.95901 -3.09328 1.19290 -3.05325 1.09567 -0.90133 0.96784 -1.17639 3.11089 3.05787 0.91365 -1.08227 -1.10598 3.03298 1.03707 3.13109 -0.00308 -0.09465 3.05436 0.03060 -2.05601 2.11424 -3.02863 1.16795 -0.94499 3.12167 -0.02780 0.04528 -2.06782 2.15701 3.09767 1.07935 -1.14208 -1.08935 -3.10767 0.95409 0.99680 -1.02152 3.04024 3.13115 -1.09752 1.07498 -1.05667 0.99784 -3.11284 1.02272 3.07724 -1.03344 3.13677 -1.09465 1.08083 -1.05695 0.99482 -3.11289 1.02770 3.07947 -1.02824 -3.05387 -0.98807 1.18734 -0.95688 1.10892 -2.99886 1.13272 -3.08467 -0.90926 -0.04516 2.03798 -2.12972 2.02411 -2.17593 -0.06044 -2.11225 -0.02911 2.08638</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="214">0.00000 -0.00001 0.00013 -0.00008 -0.00009 0.00005 0.00006 0.00004 0.00001 0.00006 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00008 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00007 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00003 0.00000 0.00015 -0.00004 -0.00007 -0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="214">0.00019 0.00014 -0.00001 0.00005 0.00001 0.00003 -0.00003 0.00008 0.00000 -0.00005 -0.00002 -0.00007 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00009 -0.00002 -0.00006 0.00007 -0.00005 -0.00006 0.00001 -0.00002 0.00003 -0.00008 -0.00001 0.00003 0.00012 0.00006 -0.00012 0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00004 -0.00009 -0.00004 -0.00005 0.00018 -0.00003 0.00004 -0.00006 -0.00004 -0.00001 0.00007 -0.00002 0.00006 0.00003 0.00020 -0.00028 -0.00002 0.00007 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00008 0.00000 0.00004 0.00000 0.00006 0.00018 -0.00005 -0.00018 0.00003 -0.00006 -0.00006 0.00002 0.00004 0.00002 -0.00007 0.00001 -0.00003 0.00005 0.00002 -0.00005 -0.00003 0.00004 0.00004 0.00000 0.00000 -0.00015 -0.00004 -0.00008 0.00000 -0.00006 0.00021 0.00013 0.00026 0.00025 0.00017 0.00030 0.00027 0.00018 0.00032 0.00018 0.00013 0.00011 0.00024 0.00019 0.00017 0.00018 0.00013 0.00011 0.00078 0.00065 0.00064 0.00080 0.00067 0.00066 0.00078 0.00065 0.00064 0.00056 0.00053 0.00048 0.00054 0.00052 0.00047 0.00048 0.00046 0.00041 -0.00019 -0.00014 -0.00118 -0.00113 0.00044 0.00049 0.00051 0.00140 0.00146 0.00148 -0.00020 -0.00026 0.00052 0.00052 0.00051 0.00059 0.00033 0.00029 0.00060 0.00034 0.00031 0.00056 0.00030 0.00026 -0.00014 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00008 -0.00006 -0.00006 -0.00003 0.00000 -0.00006 -0.00002 0.00002 -0.00004 0.00013 0.00016 0.00010 0.00069 0.00062 0.00064 0.00065 0.00058 0.00061 0.00077 0.00069 0.00072 -0.00057 -0.00062 -0.00059 -0.00066 -0.00070 -0.00068 -0.00061 -0.00066 -0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="214">0.00012 0.00004 0.00024 -0.00014 -0.00011 0.00006 0.00009 0.00014 0.00002 0.00000 0.00005 -0.00014 0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 0.00005 0.00003 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00008 0.00000 0.00000 0.00004 0.00000 -0.00041 0.00023 -0.00008 0.00007 -0.00016 -0.00023 0.00017 -0.00011 -0.00005 -0.00008 0.00000 0.00014 -0.00014 0.00000 -0.00008 0.00019 -0.00013 -0.00027 0.00000 -0.00002 -0.00006 0.00024 0.00012 -0.00006 0.00003 -0.00007 -0.00007 0.00012 0.00004 0.00027 0.00000 -0.00029 0.00005 -0.00002 -0.00004 -0.00005 -0.00017 -0.00005 0.00019 -0.00018 0.00023 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00007 0.00013 0.00001 -0.00004 0.00003 -0.00002 0.00004 0.00008 -0.00004 -0.00015 0.00007 -0.00016 0.00010 0.00005 0.00003 -0.00011 0.00007 -0.00013 0.00014 0.00001 -0.00006 -0.00008 0.00006 0.00013 -0.00001 -0.00003 0.00128 0.00138 0.00155 -0.00067 -0.00121 -0.00050 -0.00039 -0.00017 -0.00040 -0.00029 -0.00007 -0.00060 -0.00049 -0.00027 -0.00089 -0.00065 -0.00078 -0.00094 -0.00069 -0.00082 -0.00097 -0.00073 -0.00086 0.00031 0.00042 0.00038 0.00017 0.00028 0.00024 0.00045 0.00055 0.00051 0.00022 -0.00001 0.00016 0.00040 0.00016 0.00033 0.00017 -0.00007 0.00011 -0.00086 -0.00036 -0.00393 -0.00343 0.00113 0.00132 0.00134 0.00414 0.00433 0.00434 -0.00013 -0.00066 0.00134 0.00127 0.00132 0.00006 0.00019 -0.00013 -0.00009 0.00004 -0.00028 -0.00019 -0.00005 -0.00038 0.00042 0.00040 0.00040 0.00019 0.00017 0.00017 0.00045 0.00043 0.00043 0.00045 0.00038 0.00046 0.00040 0.00033 0.00041 0.00049 0.00041 0.00050 -0.00095 -0.00099 -0.00080 -0.00072 -0.00076 -0.00057 -0.00075 -0.00079 -0.00060 -0.00147 -0.00154 -0.00150 -0.00165 -0.00172 -0.00168 -0.00164 -0.00170 -0.00166</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="214">0.00031 0.00018 0.00023 -0.00008 -0.00010 0.00010 0.00007 0.00022 0.00002 -0.00005 0.00002 -0.00021 0.00000 0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00003 0.00002 0.00004 0.00003 0.00003 0.00003 0.00003 0.00001 0.00010 0.00001 -0.00002 0.00006 -0.00003 -0.00045 0.00019 0.00002 0.00004 -0.00022 -0.00016 0.00012 -0.00017 -0.00005 -0.00010 0.00003 0.00006 -0.00015 0.00003 0.00004 0.00026 -0.00025 -0.00026 -0.00003 -0.00004 0.00000 0.00019 0.00016 -0.00016 -0.00001 -0.00012 0.00011 0.00009 0.00009 0.00021 -0.00004 -0.00030 0.00012 -0.00004 0.00002 -0.00002 0.00003 -0.00033 0.00017 -0.00012 0.00023 0.00000 -0.00006 0.00004 0.00002 -0.00002 0.00002 -0.00003 -0.00007 0.00005 0.00001 0.00000 0.00003 0.00004 0.00023 0.00002 -0.00022 -0.00012 0.00001 -0.00021 0.00012 0.00009 0.00005 -0.00019 0.00008 -0.00016 0.00019 0.00003 -0.00011 -0.00011 0.00010 0.00017 -0.00001 -0.00003 0.00114 0.00135 0.00147 -0.00067 -0.00127 -0.00029 -0.00026 0.00010 -0.00015 -0.00012 0.00023 -0.00034 -0.00031 0.00005 -0.00071 -0.00052 -0.00067 -0.00070 -0.00051 -0.00065 -0.00079 -0.00059 -0.00074 0.00110 0.00107 0.00102 0.00098 0.00095 0.00090 0.00123 0.00120 0.00116 0.00077 0.00051 0.00064 0.00094 0.00068 0.00080 0.00065 0.00039 0.00051 -0.00105 -0.00050 -0.00511 -0.00456 0.00157 0.00181 0.00185 0.00554 0.00579 0.00582 -0.00033 -0.00092 0.00186 0.00179 0.00184 0.00064 0.00052 0.00016 0.00051 0.00039 0.00002 0.00037 0.00025 -0.00011 0.00028 0.00027 0.00028 0.00005 0.00005 0.00005 0.00037 0.00036 0.00037 0.00042 0.00038 0.00041 0.00038 0.00034 0.00037 0.00062 0.00058 0.00060 -0.00026 -0.00037 -0.00016 -0.00007 -0.00018 0.00004 0.00001 -0.00010 0.00012 -0.00204 -0.00216 -0.00209 -0.00231 -0.00242 -0.00236 -0.00225 -0.00236 -0.00230</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="214">3.57316 3.45830 2.93602 2.93106 2.93262 2.93945 2.60795 2.81066 1.92362 2.48861 2.86219 2.90250 2.08383 2.08237 2.89793 2.08425 2.08364 2.89826 2.08178 2.08441 2.89858 2.08505 2.08403 2.08183 2.07861 2.08703 2.08256 2.08348 2.08706 2.08295 2.08385 2.08848 2.09050 2.08479 2.98131 2.08745 2.08655 2.08645 2.08491 1.70950 1.89781 1.88837 1.93800 1.94282 1.90228 1.89495 1.90423 2.20273 2.17262 1.84248 2.01407 1.87326 1.85641 1.88564 1.92155 1.91089 2.02119 1.84808 1.85179 1.92146 1.93211 1.88242 2.01854 1.84263 1.85286 1.92577 1.93343 1.88368 2.01186 1.84703 1.84713 1.93452 1.93323 1.88307 1.89572 1.81644 1.85077 1.99339 1.96284 1.93268 1.87776 1.97495 1.97340 1.86376 1.86583 1.90156 1.87637 1.97369 1.97606 1.86283 1.86514 1.90292 1.87222 1.97429 1.96599 1.87605 1.86052 1.90868 2.06724 2.16838 2.04753 1.76560 1.93841 1.93764 1.96256 1.96075 1.89709 1.86353 1.90517 1.90756 1.95211 1.94977 1.88513 1.34955 -2.80351 -0.76386 2.96637 -0.18379 -1.16855 3.01185 0.96776 3.00220 0.89942 -1.14467 0.92431 -1.17848 3.06062 -3.02834 1.12031 -0.87727 -0.94970 -3.08423 1.20137 1.13994 -0.99460 -2.99218 1.12623 -1.00807 -3.00511 -0.95804 -3.09233 1.19381 -3.05202 1.09687 -0.90017 0.96862 -1.17587 3.11152 3.05881 0.91432 -1.08147 -1.10533 3.03337 1.03758 3.13004 -0.00358 -0.09976 3.04980 0.03217 -2.05420 2.11609 -3.02309 1.17374 -0.93917 3.12135 -0.02872 0.04714 -2.06603 2.15885 3.09831 1.07987 -1.14192 -1.08884 -3.10728 0.95411 0.99717 -1.02127 3.04012 3.13143 -1.09725 1.07526 -1.05662 0.99789 -3.11278 1.02309 3.07760 -1.03307 3.13719 -1.09427 1.08123 -1.05657 0.99517 -3.11252 1.02832 3.08005 -1.02763 -3.05413 -0.98845 1.18718 -0.95695 1.10874 -2.99882 1.13273 -3.08477 -0.90914 -0.04721 2.03582 -2.13181 2.02180 -2.17835 -0.06280 -2.11450 -0.03147 2.08408</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">0.000152 0.000027 0.008175 0.001748</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">-7.282120e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 13 5 6 7 8 13 14 37 13 15 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 33 34 15 35 36 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8907 1.83 1.5536 1.5511 1.5519 1.5554 1.38 1.4872 1.0179 1.3169 1.5146 1.536 1.1027 1.1019 1.5335 1.1029 1.1026 1.5337 1.1016 1.103 1.5338 1.1034 1.1028 1.1017 1.1 1.1044 1.102 1.1025 1.1044 1.1022 1.1027 1.1052 1.1062 1.1032 1.5776 1.1046 1.1042 1.1041 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 5 5 5 6 6 7 13 13 14 13 2 2 2 9 9 16 2 2 2 10 10 18 2 2 2 11 11 20 2 2 2 12 12 22 1 1 1 5 5 24 6 6 6 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 3 3 3 15 15 35 4 4 4 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">13 6 7 8 7 8 8 14 37 37 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 4 4 15 35 36 35 36 36 14 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">97.9726 108.7252 108.1944 111.0366 111.3278 109.0018 108.5654 109.114 126.21 124.4882 105.5645 115.3948 107.3388 106.3628 108.0369 110.0823 109.5004 115.8205 105.8893 106.1022 110.0916 110.6906 107.8455 115.6629 105.5754 106.1679 110.3327 110.772 107.9219 115.2588 105.8292 105.8497 110.8332 110.7683 107.8909 108.6181 104.0725 106.0602 114.2031 112.4693 110.7214 107.5878 113.1596 113.0651 106.7842 106.9054 108.9504 107.5098 113.088 113.2168 106.7313 106.8645 109.0277 107.2679 113.1058 112.6417 107.5022 106.6066 109.3584 118.4565 124.2322 117.3098 101.1588 111.0735 111.0139 112.4555 112.3316 108.6934 106.7786 109.1649 109.2894 111.8383 111.7142 108.0119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">13 13 13 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 14 14 37 37 13 13 13 37 37 37 15 15 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">9 9 9 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 13 13 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">5 24 25 3 4 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 1 4 1 4 15 35 36 15 35 36 1 3 14 38 39 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 38 39 4 38 39 4 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">77.2582 -160.7062 -43.8501 169.9987 -10.4578 -66.9365 172.5809 55.443 172.0223 51.5398 -65.5981 52.9782 -67.5043 175.3578 -173.47 64.2189 -50.2254 -54.3735 -176.6846 68.871 65.3587 -56.9524 -171.3968 64.4653 -57.819 -172.2389 -54.9475 -177.2318 68.3484 -174.9382 62.7775 -51.6423 55.4533 -67.4019 178.2407 175.2032 52.3481 -62.0093 -63.3678 173.777 59.4196 179.3985 -0.1767 -5.4228 175.002 1.7531 -117.8008 121.1368 -173.5276 66.9186 -54.1438 178.8587 -1.5931 2.5946 -118.4775 123.5878 177.4833 61.8423 -65.4364 -62.4152 -178.0562 54.6651 57.1123 -58.5287 174.1926 179.4014 -62.8835 61.5919 -60.543 57.1721 -178.3525 58.5976 176.3128 -59.2119 179.7235 -62.7187 61.9267 -60.5586 56.9992 -178.3554 58.8831 176.4409 -58.9137 -174.9739 -56.6125 68.0293 -54.8252 63.5361 -171.822 64.9002 -176.7384 -52.0965 -2.5877 116.7676 -122.0238 115.9731 -124.6716 -3.4631 -121.0232 -1.6679</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.5351" y3="1.4583" z3="0.5253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.2797"
                                 y3="-0.0703"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.0508"
                                 y3="0.9784"
                                 z3="-0.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.8293"
                                 y3="-0.8635"
                                 z3="0.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1832"
                                 y3="0.9285"
                                 z3="0.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.2076"
                                 y3="-0.4175"
                                 z3="-1.4746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.6378"
                                 y3="0.5415"
                                 z3="0.3174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0903"
                                 y3="-1.3338"
                                 z3="0.8325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.1859" y3="0.3088" z3="0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.2998"
                                 y3="-1.4103"
                                 z3="-1.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8203"
                                 y3="1.7967"
                                 z3="-0.5076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1629"
                                 y3="-0.9825"
                                 z3="2.3024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8857"
                                 y3="0.4365"
                                 z3="0.1359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.0046"
                                 y3="-0.0596"
                                 z3="-0.5557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1903"
                                 y3="-1.3112"
                                 z3="-0.1857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.3295"
                                 y3="1.3089"
                                 z3="1.3621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2724"
                                 y3="1.7750"
                                 z3="-0.3423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2544"
                                 y3="-0.9161"
                                 z3="-1.6707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.2410"
                                 y3="0.4874"
                                 z3="-2.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.6504"
                                 y3="0.8527"
                                 z3="1.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.4350"
                                 y3="-0.1926"
                                 z3="0.1779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.1727"
                                 y3="-1.8530"
                                 z3="0.5450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.9276"
                                 y3="-2.0092"
                                 z3="0.6356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3450"
                                 y3="0.0157"
                                 z3="-0.9196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3418"
                                 y3="-0.5565"
                                 z3="0.7644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2283"
                                 y3="-1.6361"
                                 z3="-2.8795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1960"
                                 y3="-2.3781"
                                 z3="-1.3121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.3135"
                                 y3="-1.0304"
                                 z3="-1.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8033"
                                 y3="2.2184"
                                 z3="-0.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1090"
                                 y3="2.5935"
                                 z3="-0.2799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.8500"
                                 y3="1.6258"
                                 z3="-1.5856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.9980"
                                 y3="-1.9049"
                                 z3="2.8745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.3866"
                                 y3="-0.2945"
                                 z3="2.6427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1414"
                                 y3="-0.6231"
                                 z3="2.6290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8891"
                                 y3="0.0452"
                                 z3="0.0791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.3105"
                                 y3="-0.0766"
                                 z3="-1.6058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2363"
                                 y3="1.9642"
                                 z3="-0.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0941"
                                 y3="-1.9836"
                                 z3="-1.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.6694"
                                 y3="-1.8628"
                                 z3="0.6301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.2027999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.142416 0.000000 2.691740 6.424191 0.000000 2.672431 5.175957 2.278138 0.000000 2.775220 1.521905 5.274393 4.395549 0.000000 4.639615 1.521889 6.518304 5.342388 2.485388 0.000000 5.257627 1.521867 7.725969 6.618311 2.485090 2.485240 0.000000 4.586253 1.521972 6.659519 4.976321 2.485382 2.485171 2.485324 0.000000 1.818319 2.497187 3.945197 2.894594 1.519836 2.966113 3.835877 2.896109 0.000000 6.086593 2.474358 7.873997 6.488056 3.819533 1.513046 2.904917 2.904792 4.338057 0.000000 5.464587 2.474329 7.916161 7.201857 2.904717 2.904922 1.513096 3.819529 4.319359 3.499321 0.000000 4.773970 2.474260 7.017432 5.399207 2.904767 3.819287 2.904846 1.513039 3.456723 4.285558 4.285677 0.000000 1.737765 5.191843 1.357911 1.306155 4.103940 5.409689 6.526869 5.327268 2.702868 6.741476 6.872749 5.674121 0.000000 3.938275 7.305886 1.432108 2.454834 6.330797 7.279306 8.707164 7.340864 4.879715 8.506127 9.018150 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8.118017 9.309171 10.352811 9.010561 9.468888 7.035149 6.571549 8.157270 2.330608 2.932707 3.997166 1.775064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0281365 0.2257575 0.2190820</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.12485 -0.10186 -0.08660 -0.08017 -0.07154 -0.06321 -0.06273 -0.06017 -0.05898 -0.04821 -0.03298 -0.02889 -0.02121 -0.01336 -0.00270 0.00089 0.00326 0.01136 0.01890 0.02208 0.02549 0.02767 0.03233 0.03755 0.03902 0.04365 0.05212 0.05474 0.06664 0.07162 0.07545 0.08524 0.08975 0.09318 0.10486 0.10991 0.12053 0.12569 0.14031 0.14995 0.16152 0.16423 0.16855 0.17581 0.18243 0.18325 0.18804 0.19159 0.20395 0.21292 0.21959 0.22081 0.22572 0.23590 0.25230 0.27283 0.27590 0.28566 0.29709 0.29853 0.30279 0.31090 0.33028 0.33380 0.34211 0.34560 0.36245 0.37558 0.38241 0.39470 0.41842 0.43860 0.44807 0.46794 0.49545 0.50659 0.52769 0.52912 0.55864 0.58270 0.60780 0.62985 0.64456 0.68404 0.70462 0.72894 0.76331 0.76786 0.78712 0.80008 0.82620 0.83938 0.84972 0.85904 0.86815 0.86953 0.87418 0.91075 0.91695 0.92299 0.94621 0.95494 0.96379 0.97506 0.98903 0.99411 1.00255 1.02283 1.03235 1.04648 1.09121 1.10880 1.11700 1.13192 1.14652 1.16584 1.18641 1.20689 1.22644 1.26640 1.27467 1.28584 1.43557 1.44050 5.02441 5.03708 5.15792 7.35630 22.31395 22.35578 22.41122 22.41549 22.42520 22.44109 22.48815 22.49380 22.50720 22.52634 22.54387 31.31432 31.38450 31.45713 191.62510</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2045 -4.7109 -0.4239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.6315 -18.1284 -18.5031 4.2045 -4.7109 -0.4239</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.8626 -23.0482 -12.5625 -10.8678 10.6939 -24.4287 -25.3578 -18.1241 -5.0950 -1.7535</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4162.8674 -824.6197 -660.2988 -25.7878 -77.9970 -4.0895 -22.3348 -17.3209 -14.2323 -896.2427 -952.2858 -246.8612 -7.7948 -14.7621 -0.2560</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.67637"
                                 y3="0.903019"
                                 z3="-1.986647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.070512"
                                 y3="-0.294262"
                                 z3="-0.372726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.877091"
                                 y3="0.987637"
                                 z3="-0.310471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.073559"
                                 y3="-0.141773"
                                 z3="0.571703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.753225"
                                 y3="0.468151"
                                 z3="-0.684194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.952032"
                                 y3="-0.307201"
                                 z3="-1.648914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.784482"
                                 y3="0.430647"
                                 z3="0.799126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.778863"
                                 y3="-1.76066"
                                 z3="0.056229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.181938"
                                 y3="-0.216995"
                                 z3="-1.691909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.362518"
                                 y3="-0.885036"
                                 z3="-1.480584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.257819"
                                 y3="1.859791"
                                 z3="0.506306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.819079"
                                 y3="-1.917026"
                                 z3="1.242395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.581241"
                                 y3="0.531073"
                                 z3="-0.440167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.404563"
                                 y3="0.584487"
                                 z3="1.020343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.181684"
                                 y3="-0.225721"
                                 z3="1.600786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.206402"
                                 y3="0.58146"
                                 z3="0.266664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.050287"
                                 y3="1.461145"
                                 z3="-1.058269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.390528"
                                 y3="-0.890491"
                                 z3="-2.397858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.998165"
                                 y3="0.737238"
                                 z3="-1.999326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.062708"
                                 y3="0.429433"
                                 z3="1.63136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.634043"
                                 y3="-0.211817"
                                 z3="1.085702">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-1.378803"
                                 y3="-2.262823"
                                 z3="-0.841101">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.760322"
                                 y3="-2.20822"
                                 z3="0.285708">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.254544"
                                 y3="-0.350636"
                                 z3="-2.694555">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.584384"
                                 y3="-1.167882"
                                 z3="-1.312732">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.869382"
                                 y3="-0.818597"
                                 z3="-2.459529">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.363602"
                                 y3="-1.948933"
                                 z3="-1.193222">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-4.978085"
                                 y3="-0.319387"
                                 z3="-0.761791">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.746227"
                                 y3="2.241868"
                                 z3="1.420189">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.430293"
                                 y3="2.550598"
                                 z3="0.27628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.005766"
                                 y3="1.91291"
                                 z3="-0.302227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.63456"
                                 y3="-2.99861"
                                 z3="1.374721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.160261"
                                 y3="-1.43043"
                                 z3="1.075467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.251682"
                                 y3="-1.552767"
                                 z3="2.189637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.653841"
                                 y3="1.468958"
                                 z3="1.633342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.309355"
                                 y3="-0.039592"
                                 z3="0.915154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.424355"
                                 y3="1.456258"
                                 z3="-1.029548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.436348"
                                 y3="-1.286039"
                                 z3="1.773518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.826142"
                                 y3="0.199523"
                                 z3="2.554739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.2027999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.251746 0.000000 2.767652 6.084498 0.000000 2.791863 4.253061 2.303589 0.000000 2.790775 1.553554 4.674330 3.152776 0.000000 4.795915 1.551097 7.078485 5.496824 2.523213 0.000000 5.280423 1.551929 6.776281 4.896932 2.515481 2.562302 0.000000 4.817382 1.555438 6.299002 4.210424 2.562764 2.529107 2.522894 0.000000 1.890669 2.611464 4.124762 2.950903 1.536048 3.135563 3.927383 3.046905 0.000000 6.318339 2.613361 8.530370 6.796132 3.936031 1.533525 3.068925 3.131100 4.598153 0.000000 5.610388 2.611960 7.234274 5.695097 3.102731 3.071536 1.533702 3.936692 4.580078 3.564010 0.000000 4.960507 2.609227 5.736067 3.459582 3.066782 3.937092 3.093681 1.533827 3.535856 4.586456 4.555615 0.000000 1.829955 4.724884 1.380036 1.316944 3.343976 5.725459 5.507895 4.950652 2.807689 7.162654 6.062666 4.515128 0.000000 4.072651 6.681275 1.487220 2.482400 5.433394 7.876518 7.194093 6.683113 5.082248 9.234492 7.784776 5.795974 2.336760 0.000000 4.050889 5.611150 2.368276 1.514596 4.602837 6.941877 6.055461 5.417446 4.454256 8.175850 6.856708 4.358332 2.258043 1.577589 0.000000 2.953919 2.156528 4.144029 2.411294 1.102718 3.463761 2.636808 2.828860 2.150429 4.740969 3.317032 2.751337 2.876300 4.672156 3.729685 0.000000 2.933947 2.142961 5.006242 3.870990 1.101914 2.663183 2.742130 3.486110 2.176242 4.080906 2.734961 4.093721 3.799352 5.902927 5.275004 1.800398 0.000000 4.463792 2.135195 6.867867 5.413589 2.731906 1.102919 3.481567 2.674672 2.751280 2.174894 4.092726 4.095689 5.529185 7.748092 6.890618 3.746561 3.020089 0.000000 4.677491 2.137840 7.084072 5.753715 2.615671 1.102619 2.823294 3.457094 3.334384 2.182275 2.757850 4.722530 5.796831 7.996382 7.216553 3.599016 2.281197 1.782568 0.000000 5.224458 2.130764 6.274034 4.307883 2.660458 3.477603 1.101623 2.712585 4.062071 4.086704 2.177145 2.683985 5.086041 6.497921 5.285244 2.308978 3.053446 4.252559 3.761875 0.000000 6.235597 2.139728 7.733377 5.731127 3.448767 2.819993 1.103014 2.626865 4.719836 2.751313 2.183759 3.294892 6.442818 8.078215 6.835176 3.612317 3.751161 3.760600 3.289748 1.782705 0.000000 4.546308 2.138473 6.202538 4.291116 2.806097 2.636677 3.452688 1.103365 2.710203 3.348102 4.726748 2.184907 4.862977 6.709655 5.559733 3.269803 3.744732 2.308760 3.600581 3.718740 3.606286 0.000000 5.876023 2.138366 7.390817 5.264827 3.483118 2.719079 2.688457 1.102829 4.066060 2.727203 4.104251 2.183682 6.046728 7.724926 6.400560 3.782220 4.265529 3.012421 3.735461 3.042147 2.321422 1.783613 0.000000 2.408571 2.948187 4.954315 4.016482 2.227250 2.893388 4.383696 3.446524 1.101669 4.316799 4.914382 4.274558 3.728452 6.031766 5.502110 3.104825 2.567720 2.223039 3.032205 4.753052 5.072536 2.890624 4.314106 0.000000 2.436231 2.948779 4.061121 2.611826 2.204736 3.655137 4.285381 2.794705 1.099966 4.957824 5.219025 3.009917 2.763196 4.807058 4.015248 2.485967 3.106233 3.178765 4.115283 4.269214 4.945874 2.296832 3.850244 1.811388 0.000000 6.784869 3.530346 9.185952 7.605977 4.663719 2.143561 4.065249 4.094854 5.144609 1.104381 4.308952 5.596047 7.836530 10.004210 9.036444 5.579934 4.663287 2.480663 2.476663 5.115698 3.803012 4.109652 3.730350 4.644454 5.583969 0.000000 6.726397 2.944387 8.792708 6.915044 4.374497 2.212571 3.482166 2.877055 4.889809 1.102024 4.314804 4.300801 7.412716 9.391422 8.228443 5.080991 4.756565 2.542532 3.119253 4.350748 2.956911 3.021844 2.196581 4.657565 5.010678 1.771160 0.000000 6.875778 2.933596 8.962486 7.178819 4.298334 2.211793 2.794801 3.602978 5.244182 1.102518 3.052246 4.885340 7.613812 9.593075 8.495433 4.963689 4.322707 3.114213 2.562817 3.845430 2.287193 4.091218 3.095709 5.103763 5.653720 1.772946 1.794197 0.000000 6.542447 3.529096 7.917276 6.345989 4.066025 4.067910 2.142707 4.663812 5.582261 4.309505 1.104404 5.088831 6.813559 8.327195 7.356464 4.076510 3.744380 5.121237 3.810065 2.482690 2.478918 5.568695 4.697056 5.986989 6.152190 5.067557 4.977337 3.583091 0.000000 4.969913 2.940047 6.524586 5.255552 2.841066 3.485053 2.212015 4.365746 4.284517 4.315512 1.102237 4.846551 5.450436 7.150838 6.399731 2.970402 2.207340 4.358175 2.964648 2.543758 3.120114 5.052048 4.770257 4.687953 5.043841 4.978481 5.113013 3.975632 1.770741 0.000000 6.011974 2.936288 7.936979 6.476393 3.579421 2.802288 2.213960 4.310767 4.899447 3.056845 1.102711 5.216248 6.731802 8.616701 7.736578 4.065903 3.083918 3.854831 2.297305 3.116880 2.564954 4.962667 4.345171 4.991848 5.619776 3.586212 3.979416 2.477853 1.772651 1.795391 0.000000 5.644635 3.525483 6.251802 4.017496 4.033813 4.664411 4.088188 2.140180 4.219985 5.149527 5.589248 1.105162 5.108215 6.193298 4.722684 3.772004 5.097224 4.664755 5.561239 3.722493 4.104466 2.450540 2.515856 4.869824 3.472721 6.114544 4.647785 5.532552 6.094846 5.935061 6.188717 0.000000 4.137645 2.892142 4.645718 2.361170 2.745081 4.286054 3.494493 2.215423 3.021798 5.223637 4.778365 1.106231 3.464936 4.698620 3.294887 2.199160 3.792026 4.343045 4.912106 2.951220 3.985205 2.595154 3.123857 3.943486 2.439734 6.178013 5.087350 5.568890 5.372639 4.816457 5.516498 1.783391 0.000000 5.660893 2.969852 6.245678 3.958010 3.548446 4.379166 2.866518 2.207390 4.348097 4.857333 4.301597 1.103221 5.094070 6.158589 4.665032 3.057018 4.435439 4.772912 5.083476 2.213267 2.948298 3.115398 2.516060 5.127838 3.973142 5.936455 4.613537 4.911032 4.605872 4.678425 5.079890 1.770703 1.802754 0.000000 4.721222 7.235342 2.147887 3.221705 5.967324 8.472145 7.556629 7.368677 5.822168 9.825098 8.001082 6.447525 3.078106 1.104625 2.245048 5.126151 6.307289 8.452260 8.502052 6.796517 8.474310 7.512779 8.384961 6.792190 5.673865 10.614908 10.049165 10.085080 8.438244 7.293594 8.884386 6.927715 5.376796 6.656987 0.000000 4.744211 7.495727 2.146796 3.255575 6.290516 8.654280 8.108315 7.344567 5.754881 9.999973 8.784718 6.417908 3.099219 1.104168 2.243149 5.588364 6.825807 8.425454 8.838130 7.421606 8.946681 7.263514 8.379668 6.639557 5.344330 10.751837 10.082506 10.426977 9.352202 8.186537 9.595090 6.655608 5.336038 6.852825 1.794774 0.000000 2.962015 6.758626 1.017927 3.262506 5.282326 7.609500 7.507546 7.071591 4.608319 9.104627 7.844583 6.635840 2.144856 2.227651 3.360349 4.887673 5.474719 7.336357 7.520058 7.086380 8.496736 6.895195 8.171774 5.284809 4.659579 9.674366 9.426044 9.572382 8.566026 7.063212 8.473752 7.156744 5.562963 7.185734 2.672790 2.608190 0.000000 4.693436 5.992954 3.115585 2.147301 5.164306 7.313178 6.526498 5.511150 4.872702 8.460041 7.504262 4.334616 2.988898 2.236869 1.104068 4.362086 5.974607 7.177000 7.728581 5.762176 7.184530 5.565610 6.439155 5.870378 4.203879 9.333935 8.371392 8.841092 8.010016 7.167914 8.362240 4.434438 3.352741 4.714014 3.015286 2.408023 4.043950 0.000000 4.737201 5.726351 3.151991 2.148324 4.834742 7.163433 5.883426 5.593832 5.019893 8.314863 6.630773 4.414710 3.023138 2.234722 1.103299 3.818048 5.447222 7.275301 7.412908 4.980597 6.637866 5.939397 6.492636 6.111333 4.674678 9.241242 8.387819 8.495564 6.975272 6.192661 7.600850 4.857671 3.457155 4.453366 2.408510 2.985257 4.120774 1.785932 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9152218 0.2624010 0.2416287</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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10153 NPrTT= 49214 LenC2= 9304 LenP2D= 29624.</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= 206 RedAO= T EigKep= 3.04D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 203 203 203 203 204 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-994.363435503818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.368437556642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005002052824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.592991159052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224553602410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.406593899392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.186397259660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.686990828965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280396929573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.701710388254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014719559289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702526073566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000815685313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702571620875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045547309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702573119644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001498769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702621995880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048876236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622446339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622391612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622516752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622539817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622540207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622540288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.702622540293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-994.702622540</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917675304988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.725961257457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533754979767e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 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">-2.92003052e+00 1.42471246e-01 -6.25409144e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014751244 0.053915806 0.015045004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006003167 -0.002725721 -0.001234041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278904 0.033724069 -0.000979070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377150 -0.010406782 -0.001294173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013541521 0.010728029 -0.011292907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883041 -0.018157591 -0.001988376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120239 0.020208485 0.002786998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013788055 -0.001510254 0.013873508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003681120 -0.017658174 0.005443610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006781005 -0.004026493 -0.023707972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022423406 0.009740737 -0.003957322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009151381 -0.014670252 0.017230155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555078 -0.018742404 0.001718243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020953331 -0.008196652 -0.003891387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360573 -0.021129012 0.000269786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095509 -0.000997867 0.003973441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226671 0.003680019 -0.001960921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006622727 0.000804563 0.002354326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592558 0.004490402 0.000661323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671903 -0.003213680 0.005337671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215980 -0.004250476 -0.002577089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004733750 0.001389561 -0.001542118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332419 -0.001371408 -0.005955125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755589 -0.003585283 -0.004618757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003000042 -0.006922984 0.000614692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351710 -0.000959943 -0.005543255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000906813 -0.003391091 0.003746791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690258 0.001747474 0.001631430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005106111 0.001966444 0.001264244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485538 0.002228320 0.001122053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724564 -0.000503771 -0.006119521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277289 -0.004596106 0.002735274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004059817 0.004356413 0.001809393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004612226 0.002653137 -0.000043928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008034673 0.000836409 0.001759069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004949996 0.001005648 -0.006658792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652827 0.004625883 -0.001100343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785771 -0.006022689 -0.002621397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000357036 -0.005062767 0.003709483</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053915806</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009533801</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746065607026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074715372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009108347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074547205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074768429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074792969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074795025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074795091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746074795088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-994.746074795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.905538639465e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.729973825310e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.536706062795e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5331.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:24:37 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.331315 -0.047092 -0.373699 -0.073885 -0.322058 -0.322642 -0.324393 -0.332395 -0.808703 -0.745506 -0.746608 -0.743839 -0.121150 -0.387064 -0.488614 0.286564 0.272426 0.269278 0.279556 0.269685 0.281156 0.293305 0.261651 0.299868 0.334509 0.272858 0.255534 0.251422 0.272717 0.260660 0.251405 0.274595 0.261230 0.250119 0.248388 0.244479 0.325672 0.239599 0.249656</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74108 1.22729 0.97860 1.00659 1.09186 0.84231 1.79326 1.80415 1.79721 0.21151 0.20999 0.21073 0.63581 0.77333 0.68811 0.43122 0.72537 0.54363 1.15955 0.83074 0.82993 0.81042 0.98660 0.98974 0.98406 0.18707 0.16906 0.16146 1.15911 0.83125 0.81889 0.71732 0.96493 1.15995 0.99271 0.15511 0.42034 0.20023 1.15977 0.83039 0.87246 0.78058 1.04887 0.97518 0.88720 0.30280 0.28334 0.00402 1.17439 0.81402 0.73591 0.63852 0.77175 0.87777 0.96317 0.03844 0.12909 0.15688 1.17438 0.81412 0.73677 0.63019 0.86860 0.97129 0.77185 0.05947 0.18344 0.08041 1.17438 0.81410 0.73714 0.63292 0.92013 0.89174 0.79930 0.16311 0.06816 0.09661 1.17439 0.81409 0.73758 0.63380 0.95529 0.71151 0.93946 0.15050 0.05242 0.12382 1.17430 0.81418 0.71176 0.84227 0.82731 0.89691 0.92739 0.16253 0.20316 0.20057 1.17418 0.81437 0.72094 0.71628 0.85653 0.92950 0.94567 0.11593 0.19775 0.23457 1.17418 0.81437 0.72091 0.71676 0.93265 0.85636 0.94270 0.20843 0.11255 0.22873 1.17416 0.81431 0.71703 0.74416 0.92364 0.94291 0.87178 0.18136 0.23006 0.13937 1.17448 0.81431 0.77851 0.39329 0.83550 0.82817 0.87760 0.08956 0.17897 0.06587 1.17436 0.81425 0.73573 0.62860 0.91927 0.92918 0.77097 0.13287 0.18385 0.07639 1.17436 0.81420 0.73706 0.65699 0.79516 0.94290 0.88481 0.10307 0.21221 0.14159 0.50295 0.16745 0.51126 0.22526 0.51337 0.23720 0.51314 0.22601 0.51235 0.22207 0.51327 0.22863 0.51418 0.23442 0.51345 0.23967 0.50999 0.20281 0.50474 0.18405 0.50309 0.23114 0.50951 0.24662 0.50977 0.24787 0.50314 0.23115 0.50940 0.24187 0.50999 0.25039 0.50357 0.24284 0.49781 0.18804 0.51032 0.25829 0.51447 0.23755 0.51396 0.23672 0.48685 0.18416 0.51376 0.24058 0.51423 0.24405</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.287963 -0.108627 -0.419828 -0.144613 -0.299936 -0.290507 -0.297590 -0.292850 -0.760361 -0.705730 -0.707639 -0.738769 -0.036256 -0.365484 -0.462360 0.329605 0.263486 0.249436 0.260848 0.265586 0.258099 0.251401 0.246877 0.287191 0.311210 0.265768 0.243876 0.242355 0.265712 0.248736 0.239622 0.253588 0.314154 0.231382 0.247974 0.249318 0.328983 0.245660 0.241718</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98020664e+00 -2.01918823e-01 -3.78723485e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0332 -0.5132 -0.9626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.4470 -90.1881 -87.8044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6167 8.4615 1.0480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.3662 -17.3749 -14.9912 6.6167 8.4615 1.0480</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.7015 -23.4179 84.3947 -8.0210 21.4027 22.6947 -11.0008 -5.9631 31.7549 -11.7063</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3523.4165 -739.7209 -1032.7153 -75.3661 -77.3482 -209.6570 56.6994 -125.4194 74.3846 -798.6420 -815.0436 -298.0369 17.7705 -69.1946 -58.4317</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-994.7460748</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.841E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.448E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">24.0634491,-12.917837,-11.1456121,4.9193413,6.2908971,0.7791557</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H24N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8940622 -0.2797659 0.1637616</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.67637016"
                        y3="0.90301878"
                        z3="-1.98664665">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008508 0.000028551 -0.000010490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000182288 -0.000022263 0.000024708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009353 0.000147956 0.000035652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001185 -0.000026975 0.000025343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042286 0.000026028 -0.000046591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025483 0.000024062 0.000049904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026431 0.000014757 -0.000058248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036105 0.000009338 0.000029311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045671 -0.000047804 0.000009767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011336 -0.000021005 0.000053366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014047 -0.000023175 -0.000050534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049240 -0.000039068 -0.000025856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000077186 0.000001659 -0.000099520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011159 -0.000000227 -0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031464 -0.000027756 0.000033577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029664 -0.000007114 0.000013707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000464 0.000006683 0.000009288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008736 -0.000014828 -0.000009702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007840 0.000006989 0.000018618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000381 0.000013064 0.000004797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010202 -0.000027245 -0.000007826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005336 -0.000001743 -0.000006161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002582 0.000004877 -0.000033165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017049 0.000020340 -0.000016153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024148 0.000061704 0.000014841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000932 -0.000008332 -0.000021480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011184 -0.000016125 0.000015554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000130 -0.000004357 0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013408 -0.000008740 0.000025143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012209 -0.000006514 -0.000007371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006928 0.000011210 -0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000037937 0.000005415 0.000034516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000028874 -0.000014282 0.000016427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000021736 -0.000006952 0.000020829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000020399 0.000003952 0.000003459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000022537 0.000019605 0.000002195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000030143 -0.000084974 -0.000048916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005529 -0.000000907 0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005519 0.000004193 0.000010514</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.07051207"
                        y3="-0.29426154"
                        z3="-0.37272582"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.87709076"
                        y3="0.98763657"
                        z3="-0.31047134"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.07355918"
                        y3="-0.1417726"
                        z3="0.57170288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75322548"
                        y3="0.46815065"
                        z3="-0.68419424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.95203201"
                        y3="-0.30720082"
                        z3="-1.64891393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7844815"
                        y3="0.43064747"
                        z3="0.79912606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7788633"
                        y3="-1.76066043"
                        z3="0.05622891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18193778"
                        y3="-0.21699461"
                        z3="-1.691909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36251788"
                        y3="-0.8850358"
                        z3="-1.4805844"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.25781904"
                        y3="1.85979094"
                        z3="0.50630585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.81907907"
                        y3="-1.91702608"
                        z3="1.24239483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.58124053"
                        y3="0.53107338"
                        z3="-0.44016667"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.40456346"
                        y3="0.58448721"
                        z3="1.02034259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.18168377"
                        y3="-0.22572119"
                        z3="1.60078626"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.20640201"
                        y3="0.58146019"
                        z3="0.26666381"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.05028652"
                        y3="1.46114516"
                        z3="-1.0582692"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39052833"
                        y3="-0.89049087"
                        z3="-2.39785756"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.99816525"
                        y3="0.73723769"
                        z3="-1.99932587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.06270773"
                        y3="0.42943308"
                        z3="1.63136006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.63404266"
                        y3="-0.2118169"
                        z3="1.08570165"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.37880321"
                        y3="-2.2628226"
                        z3="-0.8411005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.76032239"
                        y3="-2.20821977"
                        z3="0.28570836"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.25454422"
                        y3="-0.350636"
                        z3="-2.69455459"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.58438398"
                        y3="-1.16788167"
                        z3="-1.31273182"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.86938206"
                        y3="-0.81859664"
                        z3="-2.4595286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36360205"
                        y3="-1.94893343"
                        z3="-1.1932217"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97808547"
                        y3="-0.31938735"
                        z3="-0.76179105"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.74622691"
                        y3="2.24186784"
                        z3="1.42018932"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43029341"
                        y3="2.55059817"
                        z3="0.27627974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00576628"
                        y3="1.91291031"
                        z3="-0.30222666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6345604"
                        y3="-2.99861041"
                        z3="1.37472078"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.16026088"
                        y3="-1.43042992"
                        z3="1.07546663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.25168191"
                        y3="-1.55276691"
                        z3="2.18963669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.65384058"
                        y3="1.4689578"
                        z3="1.63334187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.30935451"
                        y3="-0.03959163"
                        z3="0.91515375"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.42435488"
                        y3="1.4562583"
                        z3="-1.02954779"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.43634829"
                        y3="-1.28603949"
                        z3="1.77351803"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82614241"
                        y3="0.19952314"
                        z3="2.55473934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.2027999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H24N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.67637"
                        y3="0.90302"
                        z3="-1.98665"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.07051"
                        y3="-0.29426"
                        z3="-0.37273"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.87709"
                        y3="0.98764"
                        z3="-0.31047"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.07356"
                        y3="-0.14177"
                        z3="0.5717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75323"
                        y3="0.46815"
                        z3="-0.68419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.95203"
                        y3="-0.3072"
                        z3="-1.64891"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.78448"
                        y3="0.43065"
                        z3="0.79913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.77886"
                        y3="-1.76066"
                        z3="0.05623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18194"
                        y3="-0.2170"
                        z3="-1.69191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.36252"
                        y3="-0.88504"
                        z3="-1.48058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.25782"
                        y3="1.85979"
                        z3="0.50631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.81908"
                        y3="-1.91703"
                        z3="1.2424"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.58124"
                        y3="0.53107"
                        z3="-0.44017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.40456"
                        y3="0.58449"
                        z3="1.02034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.18168"
                        y3="-0.22572"
                        z3="1.60079"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2064"
                        y3="0.58146"
                        z3="0.26666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.05029"
                        y3="1.46115"
                        z3="-1.05827"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39053"
                        y3="-0.89049"
                        z3="-2.39786"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.99817"
                        y3="0.73724"
                        z3="-1.99933"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.06271"
                        y3="0.42943"
                        z3="1.63136"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.63404"
                        y3="-0.21182"
                        z3="1.0857"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3788"
                        y3="-2.26282"
                        z3="-0.8411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.76032"
                        y3="-2.20822"
                        z3="0.28571"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.25454"
                        y3="-0.35064"
                        z3="-2.69456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.58438"
                        y3="-1.16788"
                        z3="-1.31273"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.86938"
                        y3="-0.8186"
                        z3="-2.45953"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3636"
                        y3="-1.94893"
                        z3="-1.19322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97809"
                        y3="-0.31939"
                        z3="-0.76179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.74623"
                        y3="2.24187"
                        z3="1.42019"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43029"
                        y3="2.5506"
                        z3="0.27628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00577"
                        y3="1.91291"
                        z3="-0.30223"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.63456"
                        y3="-2.99861"
                        z3="1.37472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.16026"
                        y3="-1.43043"
                        z3="1.07547"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.25168"
                        y3="-1.55277"
                        z3="2.18964"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.65384"
                        y3="1.46896"
                        z3="1.63334"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.30936"
                        y3="-0.03959"
                        z3="0.91515"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.42436"
                        y3="1.45626"
                        z3="-1.02955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.43635"
                        y3="-1.28604"
                        z3="1.77352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.82614"
                        y3="0.19952"
                        z3="2.55474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 11 H 24 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.2027999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/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-12912.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=000036843-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000437 0.000113 0.053582 0.015536</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">-1.472955e-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">1207.9677808730</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.67637"
                                 y3="0.903019"
                                 z3="-1.986647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.070512"
                                 y3="-0.294262"
                                 z3="-0.372726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.877091"
                                 y3="0.987637"
                                 z3="-0.310471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.073559"
                                 y3="-0.141773"
                                 z3="0.571703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.753225"
                                 y3="0.468151"
                                 z3="-0.684194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.952032"
                                 y3="-0.307201"
                                 z3="-1.648914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.784482"
                                 y3="0.430647"
                                 z3="0.799126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.778863"
                                 y3="-1.76066"
                                 z3="0.056229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.181938"
                                 y3="-0.216995"
                                 z3="-1.691909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.362518"
                                 y3="-0.885036"
                                 z3="-1.480584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.257819"
                                 y3="1.859791"
                                 z3="0.506306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.819079"
                                 y3="-1.917026"
                                 z3="1.242395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.581241"
                                 y3="0.531073"
                                 z3="-0.440167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.404563"
                                 y3="0.584487"
                                 z3="1.020343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.181684"
                                 y3="-0.225721"
                                 z3="1.600786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.206402"
                                 y3="0.58146"
                                 z3="0.266664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.050287"
                                 y3="1.461145"
                                 z3="-1.058269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.390528"
                                 y3="-0.890491"
                                 z3="-2.397858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.998165"
                                 y3="0.737238"
                                 z3="-1.999326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.062708"
                                 y3="0.429433"
                                 z3="1.63136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.634043"
                                 y3="-0.211817"
                                 z3="1.085702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.378803"
                                 y3="-2.262823"
                                 z3="-0.841101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.760322"
                                 y3="-2.20822"
                                 z3="0.285708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.254544"
                                 y3="-0.350636"
                                 z3="-2.694555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.584384"
                                 y3="-1.167882"
                                 z3="-1.312732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.869382"
                                 y3="-0.818597"
                                 z3="-2.459529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.363602"
                                 y3="-1.948933"
                                 z3="-1.193222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.978085"
                                 y3="-0.319387"
                                 z3="-0.761791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.746227"
                                 y3="2.241868"
                                 z3="1.420189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.430293"
                                 y3="2.550598"
                                 z3="0.27628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.005766"
                                 y3="1.91291"
                                 z3="-0.302227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.63456"
                                 y3="-2.99861"
                                 z3="1.374721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.160261"
                                 y3="-1.43043"
                                 z3="1.075467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.251682"
                                 y3="-1.552767"
                                 z3="2.189637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.653841"
                                 y3="1.468958"
                                 z3="1.633342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.309355"
                                 y3="-0.039592"
                                 z3="0.915154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.424355"
                                 y3="1.456258"
                                 z3="-1.029548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.436348"
                                 y3="-1.286039"
                                 z3="1.773518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.826142"
                                 y3="0.199523"
                                 z3="2.554739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.2027999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.251746 0.000000 2.767652 6.084499 0.000000 2.791864 4.253060 2.303590 0.000000 2.790775 1.553554 4.674330 3.152775 0.000000 4.795915 1.551097 7.078485 5.496824 2.523214 0.000000 5.280423 1.551929 6.776282 4.896933 2.515482 2.562302 0.000000 4.817381 1.555437 6.299002 4.210423 2.562764 2.529107 2.522894 0.000000 1.890669 2.611464 4.124762 2.950903 1.536048 3.135563 3.927384 3.046905 0.000000 6.318339 2.613361 8.530371 6.796132 3.936032 1.533525 3.068924 3.131100 4.598154 0.000000 5.610388 2.611961 7.234274 5.695097 3.102732 3.071536 1.533703 3.936692 4.580078 3.564010 0.000000 4.960507 2.609227 5.736068 3.459582 3.066782 3.937092 3.093681 1.533827 3.535856 4.586456 4.555615 0.000000 1.829955 4.724884 1.380036 1.316945 3.343975 5.725459 5.507896 4.950652 2.807689 7.162655 6.062666 4.515128 0.000000 4.072651 6.681275 1.487220 2.482400 5.433393 7.876518 7.194093 6.683112 5.082248 9.234492 7.784776 5.795974 2.336760 0.000000 4.050889 5.611151 2.368276 1.514596 4.602836 6.941877 6.055462 5.417446 4.454256 8.175850 6.856708 4.358332 2.258043 1.577588 0.000000 2.953920 2.156528 4.144029 2.411294 1.102717 3.463761 2.636808 2.828859 2.150429 4.740969 3.317032 2.751337 2.876300 4.672156 3.729685 0.000000 2.933948 2.142961 5.006243 3.870991 1.101914 2.663183 2.742130 3.486109 2.176243 4.080905 2.734961 4.093721 3.799353 5.902927 5.275004 1.800399 0.000000 4.463791 2.135195 6.867867 5.413589 2.731907 1.102919 3.481567 2.674672 2.751280 2.174894 4.092727 4.095689 5.529185 7.748091 6.890618 3.746562 3.020089 0.000000 4.677491 2.137840 7.084072 5.753715 2.615671 1.102619 2.823295 3.457094 3.334385 2.182275 2.757850 4.722530 5.796831 7.996381 7.216553 3.599016 2.281197 1.782569 0.000000 5.224458 2.130764 6.274035 4.307883 2.660458 3.477603 1.101623 2.712584 4.062071 4.086704 2.177145 2.683985 5.086041 6.497921 5.285244 2.308978 3.053446 4.252560 3.761875 0.000000 6.235597 2.139729 7.733377 5.731127 3.448768 2.819993 1.103014 2.626865 4.719837 2.751313 2.183759 3.294892 6.442819 8.078215 6.835177 3.612317 3.751161 3.760601 3.289748 1.782705 0.000000 4.546308 2.138473 6.202538 4.291115 2.806098 2.636678 3.452689 1.103366 2.710203 3.348103 4.726749 2.184908 4.862978 6.709655 5.559734 3.269803 3.744733 2.308760 3.600581 3.718741 3.606287 0.000000 5.876023 2.138366 7.390817 5.264827 3.483118 2.719079 2.688457 1.102829 4.066060 2.727203 4.104251 2.183682 6.046728 7.724926 6.400560 3.782220 4.265528 3.012422 3.735461 3.042147 2.321423 1.783613 0.000000 2.408571 2.948187 4.954315 4.016482 2.227251 2.893388 4.383697 3.446524 1.101669 4.316800 4.914383 4.274559 3.728452 6.031766 5.502111 3.104825 2.567721 2.223039 3.032205 4.753052 5.072537 2.890624 4.314106 0.000000 2.436232 2.948779 4.061122 2.611826 2.204736 3.655137 4.285382 2.794705 1.099965 4.957824 5.219025 3.009917 2.763197 4.807058 4.015249 2.485967 3.106233 3.178765 4.115283 4.269214 4.945874 2.296831 3.850243 1.811388 0.000000 6.784869 3.530347 9.185952 7.605977 4.663720 2.143561 4.065249 4.094854 5.144609 1.104382 4.308953 5.596047 7.836531 10.004210 9.036444 5.579935 4.663286 2.480663 2.476664 5.115698 3.803013 4.109652 3.730350 4.644454 5.583969 0.000000 6.726397 2.944386 8.792708 6.915044 4.374497 2.212571 3.482165 2.877056 4.889809 1.102023 4.314804 4.300801 7.412716 9.391422 8.228443 5.080991 4.756564 2.542532 3.119253 4.350747 2.956911 3.021844 2.196582 4.657565 5.010677 1.771160 0.000000 6.875778 2.933596 8.962485 7.178819 4.298334 2.211793 2.794800 3.602977 5.244182 1.102518 3.052245 4.885340 7.613812 9.593074 8.495433 4.963689 4.322706 3.114214 2.562817 3.845429 2.287193 4.091218 3.095709 5.103763 5.653719 1.772947 1.794197 0.000000 6.542447 3.529096 7.917276 6.345989 4.066025 4.067910 2.142707 4.663812 5.582261 4.309504 1.104404 5.088831 6.813560 8.327194 7.356464 4.076510 3.744379 5.121238 3.810064 2.482690 2.478918 5.568696 4.697056 5.986990 6.152190 5.067557 4.977337 3.583091 0.000000 4.969913 2.940048 6.524586 5.255551 2.841065 3.485054 2.212015 4.365745 4.284517 4.315512 1.102237 4.846551 5.450436 7.150838 6.399730 2.970402 2.207339 4.358175 2.964648 2.543757 3.120115 5.052048 4.770258 4.687953 5.043841 4.978482 5.113013 3.975632 1.770741 0.000000 6.011973 2.936288 7.936979 6.476393 3.579420 2.802287 2.213959 4.310766 4.899447 3.056845 1.102711 5.216248 6.731802 8.616701 7.736578 4.065902 3.083918 3.854831 2.297305 3.116879 2.564954 4.962667 4.345171 4.991847 5.619776 3.586212 3.979416 2.477853 1.772651 1.795392 0.000000 5.644635 3.525483 6.251802 4.017495 4.033813 4.664411 4.088188 2.140180 4.219985 5.149527 5.589248 1.105161 5.108215 6.193297 4.722683 3.772004 5.097223 4.664755 5.561239 3.722492 4.104467 2.450540 2.515856 4.869824 3.472721 6.114544 4.647785 5.532552 6.094846 5.935060 6.188717 0.000000 4.137646 2.892143 4.645718 2.361170 2.745082 4.286054 3.494493 2.215423 3.021798 5.223637 4.778365 1.106231 3.464936 4.698620 3.294887 2.199160 3.792026 4.343046 4.912107 2.951220 3.985206 2.595155 3.123857 3.943486 2.439735 6.178013 5.087350 5.568890 5.372639 4.816457 5.516497 1.783391 0.000000 5.660894 2.969852 6.245679 3.958010 3.548447 4.379166 2.866518 2.207390 4.348098 4.857333 4.301597 1.103221 5.094071 6.158588 4.665033 3.057018 4.435439 4.772912 5.083477 2.213268 2.948298 3.115399 2.516060 5.127839 3.973143 5.936455 4.613538 4.911032 4.605872 4.678425 5.079890 1.770703 1.802755 0.000000 4.721222 7.235342 2.147887 3.221706 5.967324 8.472145 7.556630 7.368677 5.822169 9.825098 8.001083 6.447525 3.078106 1.104625 2.245049 5.126151 6.307290 8.452261 8.502052 6.796517 8.474310 7.512779 8.384961 6.792191 5.673866 10.614908 10.049165 10.085080 8.438244 7.293594 8.884386 6.927715 5.376796 6.656988 0.000000 4.744212 7.495727 2.146797 3.255576 6.290516 8.654281 8.108316 7.344567 5.754881 9.999973 8.784719 6.417908 3.099219 1.104168 2.243149 5.588365 6.825808 8.425454 8.838130 7.421607 8.946682 7.263515 8.379668 6.639557 5.344330 10.751838 10.082506 10.426977 9.352202 8.186537 9.595090 6.655608 5.336038 6.852825 1.794775 0.000000 2.962015 6.758627 1.017927 3.262507 5.282325 7.609500 7.507547 7.071590 4.608319 9.104627 7.844583 6.635840 2.144856 2.227651 3.360348 4.887673 5.474720 7.336357 7.520057 7.086380 8.496737 6.895195 8.171773 5.284809 4.659580 9.674366 9.426044 9.572381 8.566026 7.063212 8.473752 7.156744 5.562963 7.185734 2.672790 2.608191 0.000000 4.693436 5.992954 3.115585 2.147300 5.164306 7.313177 6.526498 5.511150 4.872702 8.460041 7.504262 4.334616 2.988897 2.236868 1.104067 4.362085 5.974607 7.176999 7.728581 5.762176 7.184530 5.565610 6.439155 5.870378 4.203879 9.333935 8.371391 8.841091 8.010016 7.167913 8.362240 4.434437 3.352741 4.714014 3.015286 2.408023 4.043950 0.000000 4.737201 5.726351 3.151991 2.148324 4.834741 7.163432 5.883426 5.593831 5.019893 8.314862 6.630773 4.414710 3.023138 2.234722 1.103299 3.818047 5.447221 7.275300 7.412907 4.980597 6.637866 5.939397 6.492635 6.111333 4.674677 9.241241 8.387818 8.495563 6.975271 6.192660 7.600850 4.857670 3.457154 4.453366 2.408510 2.985257 4.120774 1.785932 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H24N3S(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.632329"
                                 y3="-1.974789"
                                 z3="-0.179273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.048151"
                                 y3="0.15013"
                                 z3="-0.05228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.98173"
                                 y3="-0.588569"
                                 z3="0.288283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.159818"
                                 y3="0.765727"
                                 z3="-0.102926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.691883"
                                 y3="-0.511705"
                                 z3="0.316557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.045804"
                                 y3="-0.96029"
                                 z3="-0.473653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.560918"
                                 y3="0.928372"
                                 z3="1.188644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.878544"
                                 y3="1.152051"
                                 z3="-1.229894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.060023"
                                 y3="-1.16789"
                                 z3="-0.851134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.487978"
                                 y3="-0.502731"
                                 z3="-0.723601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.90108"
                                 y3="0.07287"
                                 z3="2.415286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.830783"
                                 y3="2.250266"
                                 z3="-1.009104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.637228"
                                 y3="-0.456755"
                                 z3="0.006434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.588891"
                                 y3="0.763704"
                                 z3="0.408844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.346959"
                                 y3="1.684964"
                                 z3="0.09632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.045987"
                                 y3="0.275913"
                                 z3="0.739005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.913366"
                                 y3="-1.261538"
                                 z3="1.093031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.627173"
                                 y3="-1.410768"
                                 z3="-1.389213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.011128"
                                 y3="-1.721162"
                                 z3="0.323617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.766054"
                                 y3="1.650525"
                                 z3="1.434123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.443793"
                                 y3="1.497034"
                                 z3="0.851309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.62517"
                                 y3="0.5396"
                                 z3="-2.112006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.876098"
                                 y3="1.591339"
                                 z3="-1.397654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.483992"
                                 y3="-1.998177"
                                 z3="-1.328991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.390862"
                                 y3="-0.435822"
                                 z3="-1.602497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.077388"
                                 y3="-1.394187"
                                 z3="-1.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.577631"
                                 y3="0.211475"
                                 z3="-1.558063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.964956"
                                 y3="-0.069699"
                                 z3="0.171117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.253392"
                                 y3="0.755258"
                                 z3="3.208967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.029201"
                                 y3="-0.464462"
                                 z3="2.822749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.713841"
                                 y3="-0.648971"
                                 z3="2.229978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.753867"
                                 y3="2.824298"
                                 z3="-1.950354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.175041"
                                 y3="1.850877"
                                 z3="-0.779857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.126597"
                                 y3="2.968077"
                                 z3="-0.225306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.992049"
                                 y3="0.929013"
                                 z3="1.423897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.405303"
                                 y3="0.897794"
                                 z3="-0.322374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.504424"
                                 y3="-1.460991"
                                 z3="0.331236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.499526"
                                 y3="2.283486"
                                 z3="-0.818807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.134709"
                                 y3="2.379573"
                                 z3="0.926824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.2027999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9152217 0.2624010 0.2416287</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= 10153 NPrTT= 49214 LenC2= 9304 LenP2D= 29624.</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= 206 RedAO= T EigKep= 3.04D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 201 202 202 203 203 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-994.420601665232</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.399149944662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021451720569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.641326676764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242176732101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.480123785208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161202891556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.729337389423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249213604216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.745421384514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016083995091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.745906329765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484945251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.745983748885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077419119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.745986202970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002454085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746085287985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099085016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746085930721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000642735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746085864782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746086023989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746086037456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746086038389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746086038454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.746086038499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-994.746086038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.905535769038e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.729972537664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.536705093848e+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=231887117.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      149168 IEndB=      149168 NGot=  4160749568 MDV=  3933297220</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3933297220 LenY=  3933254343</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748968 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=231749285.</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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 1.96D+02 5.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 4.16D+01 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 1.28D-01 4.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.18D-05 4.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.65D-09 3.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 8.80D-14 4.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 521 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 154.61 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">194.054 -4.716 149.766 -6.946 -0.489 120.005</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">283.677 8.253 276.350 -18.702 -3.707 195.714</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">PT1869.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:28:59 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.21688 -14.25547 -14.12564 -14.08311 -10.09415 -10.09161 -10.08880 -10.08579 -10.08203 -10.06505 -10.03624 -10.03113 -10.02931 -10.02498 -10.01172 -7.81791 -5.84143 -5.83621 -5.82671 -1.05334 -1.01030 -0.89107 -0.87197 -0.84963 -0.84686 -0.82160 -0.79255 -0.75813 -0.73415 -0.71597 -0.69974 -0.66701 -0.65387 -0.63047 -0.61794 -0.59203 -0.58653 -0.57802 -0.55742 -0.55070 -0.53126 -0.52541 -0.52200 -0.49635 -0.49032 -0.48867 -0.48480 -0.48200 -0.47757 -0.47526 -0.46480 -0.46299 -0.45557 -0.45041 -0.44683 -0.44227 -0.43846 -0.43663 -0.42571 -0.40850 -0.33091 -0.32442 -0.28428</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.14190 -0.11067 -0.10173 -0.08801 -0.07204 -0.06090 -0.05767 -0.05648 -0.05152 -0.04726 -0.04207 -0.02938 -0.01705 -0.00945 -0.00623 0.00015 0.00517 0.00848 0.01198 0.01789 0.02081 0.02580 0.03280 0.03703 0.03962 0.04116 0.05223 0.05589 0.06097 0.06321 0.06822 0.07851 0.08201 0.09473 0.10150 0.10580 0.10866 0.12474 0.13670 0.14857 0.15290 0.15813 0.16023 0.16276 0.17058 0.18089 0.18610 0.18893 0.19525 0.20185 0.20825 0.21156 0.21686 0.23939 0.24339 0.25581 0.26946 0.27698 0.27903 0.28875 0.29243 0.29855 0.30638 0.32255 0.32921 0.33881 0.34643 0.35549 0.37982 0.40327 0.41026 0.43619 0.44779 0.47364 0.49660 0.50479 0.50686 0.54145 0.55439 0.57826 0.60837 0.61643 0.63875 0.66432 0.71216 0.72885 0.74380 0.77242 0.77380 0.79633 0.81512 0.81990 0.83973 0.84889 0.85551 0.86465 0.88189 0.90394 0.91273 0.92182 0.93939 0.94798 0.95568 0.96283 0.97751 0.99706 1.00700 1.01115 1.02686 1.07043 1.07803 1.11117 1.11637 1.15013 1.15631 1.17969 1.19379 1.21950 1.22520 1.27735 1.27897 1.33118 1.43190 1.46732 5.01163 5.02480 5.10354 7.36452 22.30226 22.31787 22.41073 22.41262 22.42888 22.43950 22.49147 22.49862 22.50745 22.50900 22.53273 31.32890 31.37904 31.44954 191.62355</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.288072 -0.108720 -0.419698 -0.144371 -0.299862 -0.290825 -0.297529 -0.292787 -0.760176 -0.705433 -0.707537 -0.738730 -0.036700 -0.365447 -0.462520 0.329601 0.263420 0.249505 0.260868 0.265599 0.258059 0.251367 0.246871 0.287154 0.311187 0.265722 0.243819 0.242285 0.265690 0.248703 0.239589 0.253583 0.314167 0.231368 0.248002 0.249306 0.328975 0.245686 0.241741</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.288072 -0.108720 -0.090723 -0.144371 0.293158 0.219547 0.226129 0.205451 -0.161834 0.046392 0.046444 0.060388 -0.036700 0.131861 0.024906</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.88842753e+00 3.45998859e-01 8.32850703e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94054162e+02 -4.71636161e+00 1.49765548e+02 -6.94610848e+00 -4.88999917e-01 1.20005377e+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">-8.5396 -7.0382 -0.0015 -0.0003 0.0008 1.8847 26.0708 50.8625 62.6558</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">25.7650 50.8235 62.2644 72.1075 80.6983 93.4472 111.6468 125.1120 148.8615 173.3001 201.8121 215.2339 215.4388 228.1287 267.5205 285.5321 301.2228 321.0406 353.7615 356.9144 361.2998 373.9293 438.5005 445.4790 471.0068 549.3331 593.7502 655.7832 716.4220 725.2721 752.3849 777.0338 783.8219 809.5666 828.0032 854.7959 874.0758 875.9532 905.2283 936.8519 953.8539 1008.0048 1016.8050 1022.1201 1026.2678 1048.5035 1058.6105 1075.4985 1078.0204 1098.4157 1119.3424 1155.0216 1167.7441 1174.4262 1185.4112 1200.7958 1218.5429 1224.4999 1261.5114 1281.6733 1285.8668 1288.9018 1293.6141 1298.3300 1336.8250 1345.8268 1364.7519 1370.1955 1377.0405 1407.3175 1412.3843 1425.8674 1435.6385 1437.1737 1464.1884 1469.8354 1472.8285 1474.5662 1476.5723 1479.1729 1485.5326 1488.5290 1492.8608 1498.9424 1504.3383 1509.9297 1553.4714 2964.0983 3002.9343 3006.1098 3008.2960 3018.2539 3031.3715 3032.7004 3037.6382 3040.6162 3047.9877 3053.8609 3065.4601 3079.9839 3085.0631 3091.5030 3095.0218 3096.3961 3099.3711 3105.5400 3107.7654 3119.2927 3122.5475 3132.9946 3609.0923</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.6679 2.6406 2.0251 2.9776 2.7542 2.3904 2.7780 2.9810 2.2054 2.6942 3.1253 3.2771 1.1920 2.2883 1.5306 1.4650 2.0010 2.0662 1.5863 1.9262 2.5245 3.8023 3.9498 4.8277 2.8954 2.7261 5.2351 3.4907 4.2589 4.8538 1.2891 1.2782 1.5757 1.2327 1.2115 1.9657 6.4867 1.7167 2.4930 5.8737 3.8256 1.8609 2.7283 2.3953 2.0641 2.5873 3.1308 1.5893 1.8312 1.7855 2.1691 1.6903 1.9148 1.1217 1.8548 2.2807 1.0908 1.3110 1.1945 1.4345 1.1312 1.1317 1.2424 1.1183 1.1751 1.2303 1.2812 1.2962 1.2913 1.2218 1.1848 1.1310 1.1671 1.8350 1.0633 1.0667 1.1272 1.0604 1.0518 1.0709 1.0480 1.0579 1.0713 1.0477 1.1127 1.0576 5.3232 1.0443 1.0577 1.0376 1.0376 1.0608 1.0601 1.0608 1.0599 1.0609 1.0572 1.1085 1.0965 1.1078 1.1001 1.1018 1.1019 1.0982 1.1005 1.1035 1.1052 1.1031 1.1038 1.1081 1.0811</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0014 0.0040 0.0046 0.0091 0.0106 0.0123 0.0204 0.0275 0.0288 0.0477 0.0750 0.0894 0.0326 0.0702 0.0645 0.0704 0.1070 0.1255 0.1170 0.1446 0.1942 0.3132 0.4475 0.5645 0.3784 0.4847 1.0874 0.8845 1.2879 1.5043 0.4299 0.4547 0.5704 0.4760 0.4894 0.8462 2.9199 0.7761 1.2036 3.0374 2.0508 1.1140 1.6619 1.4744 1.2809 1.6758 2.0672 1.0831 1.2538 1.2692 1.6013 1.3286 1.5384 0.9115 1.5356 1.9376 0.9543 1.1582 1.1200 1.3884 1.1020 1.1077 1.2250 1.1107 1.2373 1.3129 1.4059 1.4338 1.4426 1.4257 1.3925 1.3547 1.4173 2.2330 1.3431 1.3578 1.4407 1.3584 1.3511 1.3805 1.3627 1.3810 1.4067 1.3870 1.4835 1.4206 7.5688 5.4059 5.6196 5.5245 5.5327 5.6940 5.7397 5.7481 5.7619 5.7791 5.7868 6.0908 6.0711 6.1915 6.1692 6.2041 6.2191 6.2036 6.2284 6.2702 6.2892 6.3238 6.3409 6.4085 8.2968</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1205 8.1431 2.9415 1.9967 0.1600 0.8805 1.0601 3.1694 0.1523 7.8807 4.8780 5.3997 0.4500 1.7069 1.2492 0.1182 1.7634 0.7737 84.5072 55.7906 11.8862 2.4673 4.3369 2.5534 2.1919 0.3311 0.5473 0.8931 4.1924 2.5621 18.0685 14.4724 47.0004 5.6238 2.2435 1.2695 16.5545 3.3222 5.9658 41.2706 3.8927 22.0292 6.9502 17.4007 21.1332 7.2167 9.4905 0.4073 2.0553 8.0887 1.8889 5.3640 8.8168 2.5028 8.9315 68.3951 0.6103 2.9178 11.3902 110.2283 2.6254 4.4011 11.9714 7.4384 8.7961 0.4336 10.5179 1.0121 2.0082 20.9004 37.3756 2.6613 40.8269 146.5137 4.5711 23.9220 0.4133 20.3778 18.5096 34.2958 9.5612 10.1231 7.5028 9.4742 15.0065 3.3069 153.1515 49.9319 40.0734 4.7532 4.8105 57.1779 5.2521 33.2953 8.2419 5.4469 9.2021 3.0954 11.2226 37.6408 6.8794 1.4203 1.2042 11.0196 0.3217 22.7802 2.5286 27.2622 20.4922 1.6406 70.1581</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">31.97207 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">230.16909</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1971.91688 6877.79747 7469.06946</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99993 -0.01222 8.1E-4 0.01223 0.99985 -0.01265 -6.6E-4 0.01266 0.99992</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04392 0.01259 0.01160</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.91522 0.26240 0.24163</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">910947.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">37.07 73.12 89.58 103.75 116.11 134.45 160.63 180.01 214.18 249.34 290.36 309.67 309.97 328.23 384.90 410.82 433.39 461.91 508.98 513.52 519.83 538.00 630.90 640.94 677.67 790.37 854.27 943.52 1030.77 1043.50 1082.51 1117.98 1127.74 1164.78 1191.31 1229.86 1257.60 1260.30 1302.42 1347.92 1372.38 1450.29 1462.95 1470.60 1476.57 1508.56 1523.10 1547.40 1551.03 1580.37 1610.48 1661.82 1680.12 1689.74 1705.54 1727.68 1753.21 1761.78 1815.03 1844.04 1850.07 1854.44 1861.22 1868.00 1923.39 1936.34 1963.57 1971.40 1981.25 2024.81 2032.10 2051.50 2065.56 2067.77 2106.64 2114.76 2119.07 2121.57 2124.46 2128.20 2137.35 2141.66 2147.89 2156.64 2164.40 2172.45 2235.10 4264.67 4320.55 4325.12 4328.26 4342.59 4361.46 4363.37 4370.48 4374.76 4385.37 4393.82 4410.51 4431.40 4438.71 4447.98 4453.04 4455.02 4459.30 4468.17 4471.38 4487.96 4492.64 4507.67 5192.67</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.346962</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.365397</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.366342</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.300058</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-994.399124</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-994.380689</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-994.379744</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-994.446028</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">68.499</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">139.506</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.203</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.982</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">227.513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">62.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">64.321</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.131</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.785</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.384</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.095</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.874</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.587</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.240</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.687</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.999</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.997</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.894</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.410</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.305</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.568</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.149</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.561</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.136</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.552</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.064</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.386</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.831</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.371</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.810</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.314</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.735</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.141</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.546</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.045</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.461</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.375266e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.574339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.676751</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.758865e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.880164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.842164</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.137254e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.137526</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.737345</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.360287e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.556649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.097241</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000036843</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7999 0.8794 0.2117</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8844</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.0858 -89.2474 -90.6634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5732 -2.0968 0.8079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.9131 -16.2485 -17.6645 -1.5732 -2.0968 0.8079</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.7452 12.4526 6.5023 3.0133 -2.7806 14.3828 25.3133 9.5160 -2.4139 5.2682</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3525.7386 -1033.8857 -616.6713 -20.4062 -63.5177 -10.2868 -4.0791 20.4797 2.1785 -831.0044 -823.4157 -268.5994 9.1328 -14.1543 -1.1486</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-994.746086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.56E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.13E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3469617</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3653974</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H24N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8941189 -0.2799973 0.1634786</array>
                  <array dataType="xsd:double"
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                        z3="1.085702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.378803"
                        y3="-2.262823"
                        z3="-0.841101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.760322"
                        y3="-2.20822"
                        z3="0.285708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.254544"
                        y3="-0.350636"
                        z3="-2.694555"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.584384"
                        y3="-1.167882"
                        z3="-1.312732"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.869382"
                        y3="-0.818597"
                        z3="-2.459529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.363602"
                        y3="-1.948933"
                        z3="-1.193222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.978085"
                        y3="-0.319387"
                        z3="-0.761791"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.746227"
                        y3="2.241868"
                        z3="1.420189"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.430293"
                        y3="2.550598"
                        z3="0.27628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.005766"
                        y3="1.91291"
                        z3="-0.302227"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.63456"
                        y3="-2.99861"
                        z3="1.374721"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.160261"
                        y3="-1.43043"
                        z3="1.075467"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.251682"
                        y3="-1.552767"
                        z3="2.189637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.653841"
                        y3="1.468958"
                        z3="1.633342"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.309355"
                        y3="-0.039592"
                        z3="0.915154"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.424355"
                        y3="1.456258"
                        z3="-1.029548"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.436348"
                        y3="-1.286039"
                        z3="1.773518"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.826142"
                        y3="0.199523"
                        z3="2.554739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.2027999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24N3S/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11/h12H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,6,7,8,14,15,5,9,13,3,4,2,1/E:(1,2,3)(4,5,6)/CRV:11.3,13.2,14.4/rA:39SN4NN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s1s5;s6;s7;s8;s1s3s4;s3;s4s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s3;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
