<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.04741"
                        y3="-3.27374"
                        z3="-0.15194"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.36707"
                        y3="1.04383"
                        z3="-1.29601"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.20723"
                        y3="-0.93783"
                        z3="0.09709"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.25571"
                        y3="-0.87829"
                        z3="0.04103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35207"
                        y3="0.55915"
                        z3="0.00849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0743"
                        y3="1.22867"
                        z3="0.5764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.24286"
                        y3="0.61371"
                        z3="0.07115"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02962"
                        y3="-1.46779"
                        z3="-0.53009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59571"
                        y3="1.02031"
                        z3="-1.43983"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56238"
                        y3="0.93297"
                        z3="0.88521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45742"
                        y3="1.1167"
                        z3="0.85878"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.08726"
                        y3="2.30694"
                        z3="0.32142"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.09297"
                        y3="1.16987"
                        z3="1.68182"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.04376"
                        y3="-1.39581"
                        z3="-0.29151"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.07192"
                        y3="-1.36054"
                        z3="-1.6481"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.48537"
                        y3="-1.27385"
                        z3="0.96207"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.88584"
                        y3="2.07525"
                        z3="-1.48019"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6751"
                        y3="0.93504"
                        z3="-2.04064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.38215"
                        y3="0.44854"
                        z3="-1.93664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.47918"
                        y3="0.49523"
                        z3="1.88793"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.64979"
                        y3="2.01794"
                        z3="0.99948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50316"
                        y3="0.57443"
                        z3="0.45456"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.37961"
                        y3="0.60744"
                        z3="0.54964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6084"
                        y3="2.18852"
                        z3="0.67392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.35008"
                        y3="0.9759"
                        z3="1.93818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.09484"
                        y3="0.56353"
                        z3="-1.74763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59332"
                        y3="-3.24381"
                        z3="1.04001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C7H16N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/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-28188.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=000249591.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 14 14 12 12 12 12 12 12 12 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="27">31.9720718 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 27 7 26 5 8 14 7 8 16 6 9 10 7 12 13 11 15 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8452 1.3536 1.4386 0.982 1.5066 1.4846 1.0298 1.4924 1.4755 1.0284 1.5503 1.5394 1.5405 1.5389 1.1081 1.1071 1.5325 1.1239 1.0948 1.1026 1.0919 1.0973 1.0945 1.095 1.0979 1.0981 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 7 5 5 8 7 7 8 3 3 3 6 6 9 5 5 5 7 7 12 2 2 2 4 4 6 1 1 1 3 3 4 5 5 5 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">27 26 8 14 14 8 16 16 6 9 10 9 10 10 7 12 13 12 13 13 4 6 11 6 11 11 3 4 15 4 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">98.8739 110.7819 114.2018 109.9744 111.0133 113.5839 111.6172 112.246 109.167 111.6055 106.4496 110.226 109.5279 109.7798 114.3674 109.0447 109.2028 108.8629 108.7242 106.3341 106.2003 105.452 108.7762 114.4247 109.3711 112.2364 105.7138 107.6801 107.2706 112.7166 114.6781 108.3992 111.4251 110.9379 112.6567 106.0024 107.2725 108.2366 111.3272 111.2669 111.8211 107.8256 107.0925 107.2795 111.6386 110.0488 112.7779 106.8501 107.4924 107.7739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">27 27 27 26 26 26 8 8 8 14 14 14 5 5 5 14 14 14 8 8 8 16 16 16 7 7 7 16 16 16 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 5 5 5 12 12 12 13 13 13 2 2 2 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 8 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 15 4 6 11 6 9 10 6 9 10 1 4 15 1 4 15 2 6 11 2 6 11 1 3 15 1 3 15 7 12 13 7 12 13 7 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 11 2 4 11 2 4 11 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-30.9068 89.806 -153.7049 -47.7506 -169.5571 69.8681 -53.5099 68.5857 -171.6491 -179.0774 -56.9818 62.7834 174.8274 57.4525 -67.2236 -60.1536 -177.5285 57.7954 -70.8796 45.0114 171.8982 160.9985 -83.1105 43.7763 -167.6348 -51.4281 76.6167 -39.8374 76.3693 -155.5859 46.2042 168.3332 -75.8635 -76.7186 45.4103 161.2136 162.3954 -75.4757 40.3276 169.3373 -72.8087 48.7116 -69.1788 48.6752 170.1955 51.5563 169.4103 -69.0694 51.1494 171.4544 -68.5997 -66.7517 53.5533 173.4992 172.0923 -67.6027 52.3431 72.9269 -43.3969 -168.7928 -49.3013 -165.6251 68.979 -164.7442 78.932 -46.4639 -68.6697 49.8026 170.1791 46.9177 165.3901 -74.2335 175.0345 -66.4931 53.8833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 25478 LenC2= 5051 LenP2D= 17246.</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= 150 RedAO= T EigKep= 2.58D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 7 out of a maximum of 162</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="75">0.00233 0.00245 0.00276 0.00519 0.00611 0.00629 0.00995 0.01191 0.01628 0.02291 0.03515 0.03805 0.04671 0.04885 0.05010 0.05389 0.05445 0.05483 0.05504 0.05517 0.05670 0.05772 0.06469 0.06543 0.06810 0.07749 0.08482 0.08643 0.08995 0.10194 0.10317 0.13588 0.14276 0.14899 0.15584 0.15731 0.16000 0.16000 0.16000 0.16000 0.16011 0.16022 0.16130 0.16208 0.16614 0.17363 0.18114 0.20300 0.21537 0.25635 0.27163 0.27785 0.28438 0.28464 0.28922 0.30081 0.31247 0.31264 0.32850 0.32925 0.33127 0.33541 0.33833 0.33905 0.33992 0.34029 0.34251 0.34279 0.34436 0.34559 0.34752 0.38176 0.43079 0.43575 0.50879</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.78060211D-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">0.00102738 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000166 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">3.58132 2.62519 2.79865 1.87769 2.85213 2.79091 1.95017 2.80494 2.77419 1.94317 2.94228 2.94244 2.92168 2.93285 2.08823 2.09135 2.91044 2.09723 2.08980 2.08241 2.09223 2.08641 2.08881 2.09238 2.08812 2.08395 2.09012 1.63032 1.85087 1.99874 1.93218 1.94133 1.99562 1.96777 1.95539 1.87847 1.96046 1.86163 1.94670 1.90654 1.90749 2.01307 1.90852 1.88652 1.89837 1.87016 1.88298 1.87430 1.85548 1.91567 1.97794 1.89400 1.94446 1.88961 1.93731 1.81110 1.94334 1.99035 1.88829 1.92614 1.94502 1.92482 1.87020 1.88325 1.91264 1.92823 1.93068 1.93433 1.90063 1.88922 1.87941 1.92280 1.91112 1.95021 1.89454 1.89244 1.89162 -0.71475 1.42325 -2.83538 -0.82703 -2.94937 1.22870 -0.95882 1.19065 -3.00308 3.11269 -1.02103 1.06843 -3.09195 1.05692 -1.08588 -0.88499 -3.01932 1.12108 -1.25537 0.78843 2.95805 2.76751 -1.47188 0.69775 -3.04558 -0.93904 1.26131 -0.77913 1.32741 -2.75543 0.79172 2.93726 -1.30033 -1.36616 0.77938 2.82499 2.80651 -1.33113 0.71447 3.05981 -1.14766 0.98069 -1.11269 0.96302 3.09137 0.99727 3.07298 -1.08185 0.95295 3.05885 -1.14103 -1.07262 1.03328 3.11658 3.07633 -1.10096 0.98235 1.32000 -0.73478 -2.87673 -0.83092 -2.88570 1.25553 -2.86218 1.36621 -0.77574 -1.06533 1.01708 3.11302 0.97810 3.06051 -1.12673 -3.11569 -1.03328 1.06266</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00004 0.00017 0.00001 0.00010 0.00006 0.00002 0.00017 -0.00008 0.00003 0.00002 -0.00002 0.00006 -0.00008 0.00008 0.00003 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00007 0.00001 0.00002 0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00008 -0.00006 0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00005 0.00001 -0.00004 0.00000 -0.00003 -0.00004 0.00004 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00043 0.00032 -0.00027 0.00012 0.00029 0.00024 0.00018 0.00012 -0.00018 0.00001 -0.00001 0.00008 0.00001 0.00000 0.00002 -0.00002 0.00020 -0.00006 -0.00006 -0.00009 0.00007 -0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00012 -0.00028 -0.00004 -0.00036 0.00009 -0.00004 0.00000 0.00001 0.00003 0.00006 0.00011 -0.00017 0.00022 -0.00020 -0.00005 0.00007 -0.00004 -0.00021 0.00023 -0.00016 0.00012 -0.00006 0.00023 -0.00007 -0.00003 -0.00019 0.00012 -0.00042 -0.00027 0.00023 0.00026 0.00008 0.00009 -0.00010 0.00002 -0.00025 0.00035 -0.00016 0.00017 -0.00019 -0.00010 0.00000 0.00013 0.00014 0.00003 -0.00024 -0.00009 -0.00015 0.00016 0.00021 0.00013 -0.00261 -0.00273 -0.00262 0.00018 0.00012 -0.00012 0.00000 0.00040 0.00030 0.00027 0.00067 0.00056 -0.00045 0.00000 -0.00039 -0.00065 -0.00020 -0.00059 -0.00044 -0.00021 -0.00022 -0.00050 -0.00028 -0.00028 0.00054 0.00000 0.00035 0.00059 0.00005 0.00040 0.00019 0.00050 0.00051 -0.00014 0.00018 0.00018 -0.00009 0.00022 0.00023 0.00015 0.00052 0.00057 0.00046 0.00084 0.00089 0.00032 0.00070 0.00075 0.00039 0.00037 0.00033 0.00052 0.00049 0.00046 0.00040 0.00037 0.00034 0.00011 0.00006 0.00024 -0.00006 -0.00011 0.00007 -0.00022 -0.00028 -0.00010 -0.00094 -0.00095 -0.00095 -0.00116 -0.00116 -0.00116 -0.00125 -0.00126 -0.00126</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00048 0.00026 0.00032 0.00006 -0.00013 -0.00020 0.00013 -0.00030 0.00024 0.00003 -0.00010 0.00010 -0.00020 0.00021 0.00005 -0.00001 -0.00017 -0.00008 0.00014 0.00013 0.00011 0.00009 0.00010 0.00014 0.00012 0.00010 0.00009 0.00013 -0.00043 0.00024 0.00038 0.00041 0.00000 -0.00002 -0.00027 0.00015 0.00011 0.00006 -0.00023 -0.00011 0.00003 -0.00011 0.00011 -0.00001 0.00000 -0.00002 0.00003 -0.00014 -0.00019 -0.00001 0.00025 0.00004 0.00003 0.00025 0.00013 -0.00011 -0.00007 0.00018 -0.00037 0.00011 -0.00008 -0.00009 0.00007 0.00001 -0.00002 -0.00009 -0.00009 0.00000 0.00001 0.00011 0.00005 0.00015 0.00006 -0.00003 0.00002 -0.00014 -0.00007 -0.00139 -0.00123 -0.00167 -0.00021 -0.00033 -0.00025 0.00018 0.00007 0.00020 -0.00090 -0.00102 -0.00088 0.00011 -0.00018 0.00024 0.00118 0.00090 0.00131 0.00000 -0.00018 0.00007 0.00040 0.00022 0.00047 -0.00015 0.00021 0.00012 -0.00043 -0.00007 -0.00016 -0.00050 -0.00048 -0.00040 -0.00059 -0.00057 -0.00049 -0.00040 -0.00038 -0.00030 -0.00115 -0.00104 -0.00117 -0.00104 -0.00093 -0.00106 -0.00131 -0.00120 -0.00134 0.00024 0.00014 0.00015 0.00008 -0.00002 -0.00001 0.00042 0.00032 0.00033 0.00021 0.00037 0.00010 0.00013 0.00029 0.00003 0.00011 0.00027 0.00001 -0.00025 -0.00009 -0.00016 -0.00041 -0.00025 -0.00032 -0.00004 0.00012 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00005 0.00058 0.00005 0.00017 0.00016 0.00004 0.00032 -0.00018 0.00007 0.00004 -0.00011 0.00018 -0.00019 0.00021 0.00008 -0.00004 0.00004 -0.00014 0.00008 0.00004 0.00018 0.00004 0.00008 0.00010 0.00014 0.00009 -0.00002 -0.00015 -0.00046 -0.00011 0.00048 0.00037 0.00001 -0.00001 -0.00023 0.00021 0.00022 -0.00011 -0.00001 -0.00031 -0.00002 -0.00004 0.00007 -0.00022 0.00023 -0.00018 0.00015 -0.00020 0.00004 -0.00008 0.00022 -0.00016 0.00016 -0.00017 -0.00014 0.00012 0.00019 0.00026 -0.00028 0.00001 -0.00007 -0.00034 0.00042 -0.00016 0.00015 -0.00028 -0.00019 0.00000 0.00015 0.00026 0.00008 -0.00009 -0.00002 -0.00018 0.00018 0.00008 0.00005 -0.00400 -0.00396 -0.00429 -0.00003 -0.00021 -0.00037 0.00019 0.00047 0.00050 -0.00063 -0.00035 -0.00031 -0.00034 -0.00018 -0.00015 0.00053 0.00070 0.00072 -0.00044 -0.00040 -0.00015 -0.00010 -0.00006 0.00019 0.00038 0.00021 0.00047 0.00015 -0.00002 0.00024 -0.00031 0.00002 0.00011 -0.00072 -0.00040 -0.00031 -0.00049 -0.00016 -0.00007 -0.00100 -0.00051 -0.00060 -0.00058 -0.00009 -0.00018 -0.00099 -0.00050 -0.00059 0.00063 0.00051 0.00048 0.00060 0.00048 0.00045 0.00082 0.00070 0.00067 0.00032 0.00042 0.00034 0.00008 0.00018 0.00010 -0.00011 -0.00001 -0.00009 -0.00119 -0.00104 -0.00111 -0.00157 -0.00142 -0.00148 -0.00129 -0.00114 -0.00120</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">3.58128 2.62576 2.79871 1.87786 2.85229 2.79095 1.95049 2.80477 2.77426 1.94321 2.94218 2.94262 2.92149 2.93306 2.08830 2.09132 2.91047 2.09709 2.08988 2.08244 2.09241 2.08645 2.08889 2.09248 2.08826 2.08404 2.09010 1.63016 1.85041 1.99862 1.93266 1.94170 1.99563 1.96776 1.95516 1.87868 1.96068 1.86152 1.94669 1.90623 1.90748 2.01303 1.90859 1.88630 1.89860 1.86998 1.88313 1.87410 1.85552 1.91559 1.97816 1.89385 1.94462 1.88945 1.93717 1.81122 1.94353 1.99061 1.88801 1.92614 1.94495 1.92449 1.87061 1.88310 1.91279 1.92795 1.93049 1.93433 1.90077 1.88948 1.87949 1.92271 1.91110 1.95003 1.89472 1.89251 1.89167 -0.71875 1.41928 -2.83967 -0.82706 -2.94958 1.22832 -0.95863 1.19111 -3.00258 3.11206 -1.02138 1.06811 -3.09229 1.05674 -1.08603 -0.88446 -3.01862 1.12180 -1.25581 0.78803 2.95790 2.76740 -1.47194 0.69793 -3.04519 -0.93883 1.26177 -0.77897 1.32739 -2.75519 0.79141 2.93727 -1.30022 -1.36688 0.77899 2.82468 2.80602 -1.33129 0.71440 3.05881 -1.14818 0.98009 -1.11327 0.96292 3.09119 0.99628 3.07247 -1.08244 0.95358 3.05935 -1.14055 -1.07202 1.03375 3.11704 3.07715 -1.10026 0.98302 1.32033 -0.73436 -2.87639 -0.83084 -2.88553 1.25563 -2.86229 1.36620 -0.77583 -1.06652 1.01604 3.11192 0.97653 3.05909 -1.12822 -3.11698 -1.03442 1.06146</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">0.000169 0.000034 0.008760 0.001027</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">-5.914276e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 27 7 26 5 8 14 7 8 16 6 9 10 7 12 13 11 15 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8952 1.3892 1.481 0.9936 1.5093 1.4769 1.032 1.4843 1.468 1.0283 1.557 1.5571 1.5461 1.552 1.105 1.1067 1.5401 1.1098 1.1059 1.102 1.1072 1.1041 1.1054 1.1072 1.105 1.1028 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 7 5 5 8 7 7 8 3 3 3 6 6 9 5 5 5 7 7 12 2 2 2 4 4 6 1 1 1 3 3 4 5 5 5 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">27 26 8 14 14 8 16 16 6 9 10 9 10 10 7 12 13 12 13 13 4 6 11 6 11 11 3 4 15 4 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">93.4102 106.047 114.5193 110.7059 111.2302 114.3407 112.7448 112.0358 107.6284 112.3261 106.6634 111.5378 109.2366 109.2913 115.3402 109.3502 108.0894 108.7687 107.1522 107.887 107.3894 106.3112 109.7598 113.3277 108.5185 111.4093 108.2668 110.9999 103.7686 111.3452 114.0388 108.1908 110.3596 111.4413 110.2842 107.1544 107.9025 109.5864 110.4793 110.62 110.8288 108.8979 108.2444 107.6821 110.1683 109.4992 111.7389 108.5493 108.4287 108.3818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">27 27 27 26 26 26 8 8 8 14 14 14 5 5 5 14 14 14 8 8 8 16 16 16 7 7 7 16 16 16 3 3 3 9 9 9 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 5 5 5 12 12 12 13 13 13 2 2 2 4 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 8 8 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 4 15 4 6 11 6 9 10 6 9 10 1 4 15 1 4 15 2 6 11 2 6 11 1 3 15 1 3 15 7 12 13 7 12 13 7 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 11 2 4 11 2 4 11 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-40.9523 81.5461 -162.4554 -47.3854 -168.9866 70.3992 -54.9363 68.2192 -172.0637 178.3438 -58.5006 61.2165 -177.1556 60.5569 -62.2162 -50.7064 -172.994 64.2329 -71.9276 45.1735 169.484 158.5664 -84.3325 39.978 -174.4987 -53.8029 72.2675 -44.6407 76.0551 -157.8744 45.362 168.2923 -74.5032 -78.275 44.6554 161.8599 160.8013 -76.2684 40.9361 175.3143 -65.7563 56.1894 -63.7526 55.1768 177.1225 57.1392 176.0686 -61.9857 54.6001 175.2591 -65.3763 -61.4565 59.2025 178.5671 176.2607 -63.0803 56.2843 75.6307 -42.1 -164.8247 -47.608 -165.3387 71.9366 -163.9911 78.2783 -44.4465 -61.0387 58.2744 178.3631 56.041 175.3541 -64.5571 -178.5158 -59.2027</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.047406"
                                 y3="-3.273743"
                                 z3="-0.151938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.367065"
                                 y3="1.043833"
                                 z3="-1.29601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.207227"
                                 y3="-0.93783"
                                 z3="0.09709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.255711"
                                 y3="-0.87829"
                                 z3="0.04103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.352071"
                                 y3="0.559153"
                                 z3="0.00849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.074299"
                                 y3="1.228666"
                                 z3="0.576398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.242857"
                                 y3="0.61371"
                                 z3="0.071145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.029623"
                                 y3="-1.467786"
                                 z3="-0.530085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.595706"
                                 y3="1.02031"
                                 z3="-1.439827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.562378"
                                 y3="0.932968"
                                 z3="0.88521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.457415"
                                 y3="1.116701"
                                 z3="0.858776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.087256"
                                 y3="2.306937"
                                 z3="0.321415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.092971"
                                 y3="1.169865"
                                 z3="1.681822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.043756"
                                 y3="-1.395814"
                                 z3="-0.291511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.071923"
                                 y3="-1.360535"
                                 z3="-1.648098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.485373"
                                 y3="-1.273847"
                                 z3="0.962074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.885835"
                                 y3="2.075245"
                                 z3="-1.480193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.675101"
                                 y3="0.93504"
                                 z3="-2.040637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.382153"
                                 y3="0.448542"
                                 z3="-1.936638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.479179"
                                 y3="0.49523"
                                 z3="1.887925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.649788"
                                 y3="2.017938"
                                 z3="0.999481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.503156"
                                 y3="0.574427"
                                 z3="0.454558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.379611"
                                 y3="0.60744"
                                 z3="0.549641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.608398"
                                 y3="2.188522"
                                 z3="0.673918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.350078"
                                 y3="0.975904"
                                 z3="1.93818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.094836"
                                 y3="0.563526"
                                 z3="-1.747628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.593318"
                                 y3="-3.243813"
                                 z3="1.040012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H16N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0703655 0.8415262 0.5882645</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="150">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">0.74100 1.22742 0.97656 1.00960 1.06701 0.87009 1.80806 1.79365 1.79628 0.20985 0.21219 0.21096 0.81963 0.63302 0.67966 0.92489 0.45224 0.55942 1.13228 0.85951 0.93724 0.91376 1.19215 1.25616 1.02036 0.40196 0.47899 0.27033 1.15947 0.83081 0.83702 0.79290 0.91146 0.92257 1.18573 0.06975 0.17857 0.43476 1.15944 0.83080 0.83964 0.75864 1.06727 0.92081 1.04634 0.27227 0.11648 0.23565 1.17443 0.81399 0.73568 0.46385 0.88263 0.76502 0.88515 0.01350 -0.04282 -0.02208 1.17426 0.81409 0.72410 0.63077 0.85878 0.90694 0.91119 0.03360 0.19095 0.20006 1.17452 0.81396 0.75328 0.44170 0.92667 0.80015 0.75061 0.09277 0.00288 0.00704 1.17444 0.81415 0.71918 0.80331 0.79901 0.80485 0.93775 0.09335 0.09766 0.32747 1.17421 0.81424 0.72413 0.69014 0.94061 0.91345 0.87561 0.24153 0.23314 0.15361 1.17424 0.81420 0.72702 0.70152 0.88882 0.92377 0.90863 0.17446 0.24527 0.21308 1.17420 0.81421 0.72610 0.69349 0.88930 0.92990 0.91560 0.17999 0.24073 0.21244 0.50932 0.27262 0.51230 0.27618 0.50317 0.22711 0.50566 0.21482 0.49931 0.22784 0.51492 0.26778 0.50523 0.21179 0.51712 0.27971 0.51242 0.25196 0.51465 0.26761 0.51545 0.27056 0.51095 0.25347 0.50932 0.24853 0.51469 0.26893 0.48603 0.16346 0.50323 0.38267</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3853 1.4211 1.2708</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9450</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.8167 -84.1070 -73.9883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6744 1.0382 -0.8983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8206 -7.4697 2.6490 2.6744 1.0382 -0.8983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.5590 92.0749 13.8493 -7.7634 24.2128 -0.4367 13.1450 14.4629 24.9751 0.3568</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1069.4246 -1493.6793 -379.0775 31.5375 -23.2107 27.3437 -82.3628 -29.8168 -23.4881 -430.6032 -238.1963 -302.1727 -10.3977 -6.2598 -0.4600</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.024565"
                                 y3="-3.335715"
                                 z3="-0.310533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.455039"
                                 y3="1.058022"
                                 z3="-1.345611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.187085"
                                 y3="-0.913826"
                                 z3="0.129656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.243403"
                                 y3="-0.862372"
                                 z3="0.060713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361186"
                                 y3="0.578964"
                                 z3="-0.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.068761"
                                 y3="1.256799"
                                 z3="0.533648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.264684"
                                 y3="0.621783"
                                 z3="0.056806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.028148"
                                 y3="-1.451595"
                                 z3="-0.51471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.65773"
                                 y3="1.006158"
                                 z3="-1.476591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.557343"
                                 y3="0.971033"
                                 z3="0.888775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.452003"
                                 y3="1.096233"
                                 z3="0.915404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.072304"
                                 y3="2.326496"
                                 z3="0.256424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.084506"
                                 y3="1.191894"
                                 z3="1.638328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.032055"
                                 y3="-1.411176"
                                 z3="-0.192313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.059298"
                                 y3="-1.30514"
                                 z3="-1.614369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.466324"
                                 y3="-1.260746"
                                 z3="0.982105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.862097"
                                 y3="2.091795"
                                 z3="-1.527485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.797775"
                                 y3="0.806051"
                                 z3="-2.13595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.55009"
                                 y3="0.473586"
                                 z3="-1.858513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.396913"
                                 y3="0.61735"
                                 z3="1.922296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.690565"
                                 y3="2.068241"
                                 z3="0.902486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.496691"
                                 y3="0.522896"
                                 z3="0.510919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.39304"
                                 y3="0.653317"
                                 z3="0.54222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.533467"
                                 y3="2.194406"
                                 z3="0.856207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.328935"
                                 y3="0.812352"
                                 z3="1.977289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.203342"
                                 y3="0.511392"
                                 z3="-1.704129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.431045"
                                 y3="-3.275901"
                                 z3="1.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H16N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.735248 0.000000 2.743613 3.611843 0.000000 2.782233 2.389655 2.432010 0.000000 4.163650 3.153940 1.509284 2.977614 0.000000 4.670390 2.427569 2.474969 2.536993 1.556988 0.000000 4.163487 1.480983 2.893885 1.484312 2.627042 1.551999 0.000000 1.895154 3.004096 1.476886 1.468040 2.511819 2.905830 2.480836 0.000000 4.800174 3.115954 2.547130 3.777735 1.557070 2.574627 3.322582 3.131764 0.000000 5.162622 4.593392 2.450829 4.300318 1.546085 2.529983 3.927091 3.810992 2.530907 0.000000 5.199765 2.471353 4.230922 2.455065 3.957572 2.554559 1.540137 3.796278 4.756013 5.010981 0.000000 5.691350 2.551140 3.429065 3.455180 2.187578 1.105041 2.175646 3.857293 2.694477 2.900442 2.884429 0.000000 4.930437 3.360359 2.815285 2.910709 2.172337 1.106697 2.155587 3.411202 3.494603 2.593363 2.639252 1.788052 0.000000 2.819133 4.425705 1.031987 3.330742 2.108164 3.391112 3.881170 2.085668 2.762787 2.668258 5.255561 4.244076 3.730975 0.000000 2.413386 2.757691 2.179041 2.098582 2.853955 3.345730 2.821136 1.109806 2.882579 4.277090 4.229821 4.087293 4.103157 2.531253 0.000000 2.838148 3.285586 2.808487 1.028280 3.515891 2.982555 2.107309 2.084521 4.576434 4.602112 2.555653 3.970175 2.975087 3.693311 2.953535 0.000000 5.873528 3.479246 3.497930 4.570953 2.201269 2.856841 3.801010 4.141781 1.105877 2.752778 5.056710 2.537868 3.740592 3.752649 3.903648 5.349389 0.000000 4.600284 2.400686 2.870977 3.431526 2.212063 2.803817 3.015936 2.899575 1.101962 3.503179 4.467217 2.926007 3.860415 3.196446 2.337466 4.372649 1.776555 0.000000 4.851378 4.079913 2.781279 4.456322 2.201263 3.534522 4.271172 3.487039 1.107160 2.791970 5.753542 3.747753 4.338544 2.568445 3.167393 5.216186 1.789277 1.805024 0.000000 5.145465 5.070596 2.649857 4.348215 2.191765 2.785234 4.109425 4.012537 3.500000 1.104081 4.975455 3.331684 2.399576 2.952899 4.715606 4.397249 3.789592 4.366030 3.786641 0.000000 6.168151 4.822915 3.427892 4.977267 2.194509 2.769176 4.295511 4.667879 2.802637 1.105352 5.233639 2.709129 2.846224 3.706557 5.027525 5.326182 2.567426 3.795771 3.191516 1.797590 0.000000 5.287997 5.315326 2.746601 4.958846 2.198583 3.505686 4.784004 4.168336 2.750549 1.107238 5.989933 3.878681 3.655355 2.525932 4.528093 5.294801 3.047694 3.790811 2.551998 1.791764 1.786408 0.000000 5.290198 2.735606 4.858363 2.673967 4.786644 3.514020 2.183236 4.107341 5.450722 5.968928 1.104985 3.858733 3.685763 5.850926 4.427219 2.751249 5.828324 4.975827 6.412224 5.952266 6.256361 6.891037 0.000000 6.183698 2.702291 4.902192 3.411886 4.304234 2.784733 2.173015 4.631345 4.941660 5.235842 1.102780 2.677168 2.910417 5.911312 4.946926 3.618386 5.001349 4.688038 6.014438 5.285102 5.225760 6.267055 1.792320 0.000000 5.267895 3.444664 4.330800 2.767010 4.197205 2.833828 2.203906 4.077884 5.278290 5.008568 1.106044 3.319633 2.466505 5.354390 4.747107 2.456058 5.611165 5.166729 6.215547 4.730190 5.284680 6.014312 1.793609 1.791294 0.000000 4.635668 0.993629 4.109624 2.433799 3.947675 3.275016 1.998538 3.162199 3.899288 5.440454 2.695519 3.509549 4.107232 4.890854 2.811542 3.301442 4.365395 3.046309 4.756089 5.858715 5.759215 6.115305 2.545900 3.081694 3.695834 0.000000 1.389188 5.276762 2.628551 3.084155 4.091943 4.571053 4.354068 2.415506 5.096717 4.750795 5.237820 5.662960 4.526385 2.731872 3.310835 2.767886 6.103322 5.160799 5.169399 4.457783 5.803006 4.905985 5.502032 6.223616 5.028470 5.347742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0477153 0.8165877 0.5747067</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 25478 LenC2= 5046 LenP2D= 17212.</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= 150 RedAO= T EigKep= 2.47D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-858.138593668806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.205366314524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066772645719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.410300642936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204934328412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.415959222133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005658579197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422359039721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006399817588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422466926835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107887114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422480241062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013314227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422481246957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547011280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065764323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547215299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547209008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547241322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547242409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547242455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547242469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.422547242461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-858.422547242</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.554080043289e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.623579172663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.107780752865e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 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">-1.51587239e-01 5.59090568e-01 4.99983405e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 7 7 6 6 6 6 6 6 6 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">0.010070081 -0.029184439 -0.021400013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133385 0.015974596 -0.022992883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007881904 0.008812267 0.000497703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004336423 0.010739363 0.003911967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190122 -0.000751179 0.001879314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301445 0.002379989 0.007086758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009081428 -0.007042013 0.004836461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282007 0.005418428 0.005370112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007341908 0.003582690 -0.009568990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622288 -0.000860388 0.003045780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710422 0.001031398 0.003438991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242047 -0.001949602 -0.001059398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398124 -0.002703001 -0.000373937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317362 -0.001871078 -0.000563388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965500 -0.002271018 0.009045797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202519 -0.002745456 0.000131256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002386026 0.007426313 0.001531724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509281 -0.000697432 0.000869416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008909973 -0.006323680 -0.001083185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771142 -0.002584551 0.004112161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190288 0.007518467 -0.000745037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005954782 -0.002996870 -0.005008973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481455 -0.004492450 -0.003585285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002508596 0.003787042 -0.000880267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001758303 -0.001650792 0.007910057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007049952 -0.006115625 0.001103904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007085315 0.007569021 0.012489958</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029184439</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006986851</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430989960754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.431023022028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033061274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.431023191558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978507976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044683582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978537456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978708915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978773999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978775103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978775276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978775300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430978775302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-858.430978775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.550455869121e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.607470685702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.099909613787e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-88.077894 -18.755140 -13.992005 -13.987982 -9.988690 -9.983578 -9.942257 -9.894343 -9.891849 -9.883856 -9.874211 -7.680170 -5.703478 -5.698638 -5.688815 -0.934550 -0.862014 -0.796223 -0.733183 -0.672459 -0.667809 -0.626843 -0.614228 -0.565027 -0.537515 -0.501276 -0.461566 -0.449710 -0.429997 -0.416333 -0.395749 -0.394013 -0.374366 -0.358754 -0.352773 -0.343228 -0.336217 -0.332333 -0.328386 -0.316151 -0.303853 -0.295655 -0.281358 -0.273049 -0.228326 -0.207511 -0.193040 -0.183245 -0.004542 0.025242 0.053787 0.074688 0.081406 0.095874 0.105689 0.111658 0.116668 0.120446 0.127992 0.133732 0.137424 0.147478 0.159304 0.169172 0.177588 0.183373 0.188355 0.194853 0.196575 0.208059 0.218959 0.220853 0.225134 0.248224 0.258913 0.279944 0.288168 0.291333 0.305215 0.325601 0.338536 0.342441 0.351949 0.373465 0.398080 0.400301 0.409770 0.415041 0.441603 0.448146 0.467371 0.486890 0.504729 0.515220 0.515941 0.542489 0.564592 0.576191 0.621341 0.623330 0.650716 0.684581 0.700066 0.744746 0.763419 0.781499 0.839070 0.845926 0.882258 0.892392 0.907149 0.921138 0.942764 0.967224 0.981497 0.993943 1.034174 1.059044 1.066981 1.076875 1.090891 1.113099 1.115816 1.134700 1.148645 1.187234 1.190617 1.227129 1.273963 1.292128 1.320404 1.444430 1.492120 1.549344 1.760638 5.117377 5.151116 5.174563 7.363158 22.454889 22.560589 22.570296 22.630003 22.648525 22.663058 22.694713 31.503618 31.547606 41.540180 191.592189</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">121.096078 29.117716 22.046785 22.047942 15.962500 15.960722 15.961510 15.955431 15.955040 15.955776 15.956024 18.390763 17.451363 17.458131 17.472520 2.351754 1.839146 1.898768 1.584345 1.547744 2.083377 1.371663 1.340546 1.710983 1.600859 1.420388 1.521422 1.255385 1.251314 1.404245 1.233495 1.131910 1.224382 1.172347 1.278595 1.199248 1.162797 1.334909 1.332462 1.196352 1.735318 1.380528 1.580900 1.900735 2.182913 1.913244 1.831122 1.761296 1.879407 1.669595 1.549265 1.214009 1.311831 1.465596 1.316633 1.533139 1.417432 1.238374 1.378412 1.286906 1.484663 1.148409 1.182510 1.152986 1.333302 1.218486 1.183055 1.388879 1.322654 1.464257 1.679298 1.433873 1.530945 1.644602 1.540326 1.411699 1.505540 1.527788 1.810142 1.826037 1.726339 1.881575 2.131741 2.152568 2.401513 2.154748 2.309507 2.040397 1.963400 2.379061 2.062570 2.129223 2.556745 2.164384 2.117727 2.268347 2.423127 2.366504 2.156413 2.270825 2.347719 2.357684 2.310088 2.500258 2.507007 2.579021 2.964150 2.693477 3.022674 2.638382 2.960853 2.893646 2.683891 3.122789 3.049555 3.014172 2.871772 2.714260 2.594495 2.637003 2.750065 2.697470 2.714978 2.810797 2.835258 2.756366 2.704603 2.791109 2.677091 2.876278 2.767929 3.150446 3.668779 4.118571 5.036511 13.844257 13.877452 13.898701 29.681662 57.408682 57.412057 57.402316 57.386066 57.397814 57.387101 57.388861 80.074667 80.071897 105.848377 495.119463</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.550455869121D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT918S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 08:14:14 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O N N C C C C C C C 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="27">0.008455 -0.462727 -0.323041 -0.247341 0.330642 -0.444746 0.236424 -0.571165 -0.760677 -0.771017 -0.775977 0.218053 0.211517 0.269716 0.279523 0.272850 0.217300 0.282982 0.203167 0.235618 0.217738 0.213995 0.235576 0.242150 0.216374 0.350508 0.114102</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.98358 -9.94226 -9.89434 -9.89185 -9.88386 -9.87421 -7.68017 -5.70348 -5.69864 -5.68882 -0.93455 -0.86201 -0.79622 -0.73318 -0.67246 -0.66781 -0.62684 -0.61423 -0.56503 -0.53751 -0.50128 -0.46157 -0.44971 -0.43000 -0.41633 -0.39575 -0.39401 -0.37437 -0.35875 -0.35277 -0.34323 -0.33622 -0.33233 -0.32839 -0.31615 -0.30385 -0.29566 -0.28136 -0.27305 -0.22833 -0.20751 -0.19304 -0.18325</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.00454 0.02524 0.05379 0.07469 0.08141 0.09587 0.10569 0.11166 0.11667 0.12045 0.12799 0.13373 0.13742 0.14748 0.15930 0.16917 0.17759 0.18337 0.18836 0.19485 0.19657 0.20806 0.21896 0.22085 0.22513 0.24822 0.25891 0.27994 0.28817 0.29133 0.30521 0.32560 0.33854 0.34244 0.35195 0.37346 0.39808 0.40030 0.40977 0.41504 0.44160 0.44815 0.46737 0.48689 0.50473 0.51522 0.51594 0.54249 0.56459 0.57619 0.62134 0.62333 0.65072 0.68458 0.70007 0.74475 0.76342 0.78150 0.83907 0.84593 0.88226 0.89239 0.90715 0.92114 0.94276 0.96722 0.98150 0.99394 1.03417 1.05904 1.06698 1.07688 1.09089 1.11310 1.11582 1.13470 1.14864 1.18723 1.19062 1.22713 1.27396 1.29213 1.32040 1.44443 1.49212 1.54934 1.76064 5.11738 5.15112 5.17456 7.36316 22.45489 22.56059 22.57030 22.63000 22.64853 22.66306 22.69471 31.50362 31.54761 41.54018 191.59219</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-88.07789 -18.75514 -13.99201 -13.98798 -9.98869 -9.98358 -9.94226 -9.89434 -9.89185 -9.88386 -9.87421 -7.68017 -5.70348 -5.69864 -5.68882 -0.93455 -0.86201 -0.79622 -0.73318 -0.67246 -0.66781 -0.62684 -0.61423 -0.56503 -0.53751 -0.50128 -0.46157 -0.44971 -0.43000 -0.41633 -0.39575 -0.39401 -0.37437 -0.35875 -0.35277 -0.34323 -0.33622 -0.33233 -0.32839 -0.31615 -0.30385 -0.29566 -0.28136 -0.27305 -0.22833 -0.20751 -0.19304 -0.18325 -0.00454 0.02524 0.05379 0.07469 0.08141 0.09587 0.10569 0.11166 0.11667 0.12045 0.12799 0.13373 0.13742 0.14748 0.15930 0.16917 0.17759 0.18337 0.18836 0.19485 0.19657 0.20806 0.21896 0.22085 0.22513 0.24822 0.25891 0.27994 0.28817 0.29133 0.30521 0.32560 0.33854 0.34244 0.35195 0.37346 0.39808 0.40030 0.40977 0.41504 0.44160 0.44815 0.46737 0.48689 0.50473 0.51522 0.51594 0.54249 0.56459 0.57619 0.62134 0.62333 0.65072 0.68458 0.70007 0.74475 0.76342 0.78150 0.83907 0.84593 0.88226 0.89239 0.90715 0.92114 0.94276 0.96722 0.98150 0.99394 1.03417 1.05904 1.06698 1.07688 1.09089 1.11310 1.11582 1.13470 1.14864 1.18723 1.19062 1.22713 1.27396 1.29213 1.32040 1.44443 1.49212 1.54934 1.76064 5.11738 5.15112 5.17456 7.36316 22.45489 22.56059 22.57030 22.63000 22.64853 22.66306 22.69471 31.50362 31.54761 41.54018 191.59219</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O N N C C C C C C C 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="27">0.007807 -0.459432 -0.309502 -0.235288 0.305776 -0.430877 0.218309 -0.588282 -0.720664 -0.742458 -0.744907 0.216811 0.205004 0.269041 0.281881 0.270672 0.212041 0.265161 0.196061 0.231225 0.211938 0.207257 0.230968 0.238675 0.208088 0.345921 0.108772</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.52149140e-01 4.54246769e-01 6.33836917e-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">-0.3867 1.1546 1.6111</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0194</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.0481 -83.4882 -75.0354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4297 1.7130 -0.9018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8091 -6.6310 1.8218 1.4297 1.7130 -0.9018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.8397 89.1045 21.7656 -6.5747 24.1517 2.0675 12.9439 14.0623 27.9285 1.0181</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1082.1207 -1507.4514 -399.9987 30.3950 -28.7671 19.4039 -101.0562 -31.0247 -39.1222 -445.1461 -247.1199 -313.8144 -16.5031 -2.1014 -3.6002</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">-858.4309788</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.367E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.52E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5754781,-4.9299568,1.3544787,1.0629398,1.2736056,-0.670482</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H16N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1521491 0.4542468 0.6338369</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.02456454"
                        y3="-3.33571532"
                        z3="-0.31053328">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028163 0.000028056 -0.000150443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000078246 0.000078099 -0.000011095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012051 -0.000028605 0.000019463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000130762 0.000088645 -0.000082306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000060281 -0.000008548 0.000069511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000095284 0.000088957 0.000013581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011135 -0.000122894 0.000065267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000059570 0.000012519 -0.000050545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000087385 0.000106951 -0.000075615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035625 -0.000030543 0.000023585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017725 -0.000016088 0.000018231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013435 0.000032104 -0.000001368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001980 -0.000032795 -0.000013259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000142666 -0.000097521 -0.000017676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000046165 0.000025151 0.000045859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014814 -0.000031473 0.000007268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000054793 0.000022822 0.000026456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010378 -0.000024320 0.000019978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000078618 -0.000021482 0.000015700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000051148 -0.000015868 0.000011736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017358 0.000023611 -0.000009965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000024152 -0.000013142 -0.000019550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000037170 -0.000044182 -0.000027790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005169 0.000033856 -0.000006694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015019 -0.000004593 -0.000024428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000078271 -0.000062241 -0.000001942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000021562 0.000013524 0.000156040</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.45503868"
                        y3="1.05802234"
                        z3="-1.34561052"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1870845"
                        y3="-0.9138257"
                        z3="0.12965626"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.24340346"
                        y3="-0.86237199"
                        z3="0.06071288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36118625"
                        y3="0.57896398"
                        z3="-0.00892817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06876122"
                        y3="1.25679947"
                        z3="0.53364824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26468444"
                        y3="0.62178278"
                        z3="0.05680561"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02814816"
                        y3="-1.45159493"
                        z3="-0.51470963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.65772957"
                        y3="1.00615792"
                        z3="-1.47659064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55734288"
                        y3="0.97103275"
                        z3="0.88877496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45200336"
                        y3="1.09623342"
                        z3="0.91540431"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.07230444"
                        y3="2.32649594"
                        z3="0.25642395"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.08450611"
                        y3="1.19189445"
                        z3="1.63832814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03205541"
                        y3="-1.41117636"
                        z3="-0.19231331"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.05929794"
                        y3="-1.30513959"
                        z3="-1.61436852"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.46632376"
                        y3="-1.26074576"
                        z3="0.98210546"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.86209696"
                        y3="2.0917947"
                        z3="-1.5274854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.79777473"
                        y3="0.80605076"
                        z3="-2.13595012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.55008963"
                        y3="0.47358638"
                        z3="-1.85851287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.3969132"
                        y3="0.61734985"
                        z3="1.92229631"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6905654"
                        y3="2.06824106"
                        z3="0.90248612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4966914"
                        y3="0.52289618"
                        z3="0.51091949"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.39304022"
                        y3="0.65331701"
                        z3="0.54222004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53346664"
                        y3="2.19440628"
                        z3="0.85620661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.32893536"
                        y3="0.81235187"
                        z3="1.97728918"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.20334248"
                        y3="0.51139201"
                        z3="-1.7041286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.43104536"
                        y3="-3.27590052"
                        z3="1.00045352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H16N2OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.02457"
                        y3="-3.33571"
                        z3="-0.31053"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.45504"
                        y3="1.05802"
                        z3="-1.34561"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.18709"
                        y3="-0.91383"
                        z3="0.12966"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2434"
                        y3="-0.86237"
                        z3="0.06071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36119"
                        y3="0.57896"
                        z3="-0.00893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.06876"
                        y3="1.2568"
                        z3="0.53365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.26468"
                        y3="0.62178"
                        z3="0.05681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02815"
                        y3="-1.4516"
                        z3="-0.51471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.65773"
                        y3="1.00616"
                        z3="-1.47659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55734"
                        y3="0.97103"
                        z3="0.88878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4520"
                        y3="1.09623"
                        z3="0.9154"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.0723"
                        y3="2.3265"
                        z3="0.25642"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.08451"
                        y3="1.19189"
                        z3="1.63833"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.03206"
                        y3="-1.41118"
                        z3="-0.19231"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0593"
                        y3="-1.30514"
                        z3="-1.61437"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.46632"
                        y3="-1.26075"
                        z3="0.98211"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8621"
                        y3="2.09179"
                        z3="-1.52749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.79778"
                        y3="0.80605"
                        z3="-2.13595"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.55009"
                        y3="0.47359"
                        z3="-1.85851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39691"
                        y3="0.61735"
                        z3="1.9223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.69057"
                        y3="2.06824"
                        z3="0.90249"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.49669"
                        y3="0.5229"
                        z3="0.51092"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.39304"
                        y3="0.65332"
                        z3="0.54222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53347"
                        y3="2.19441"
                        z3="0.85621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.32893"
                        y3="0.81235"
                        z3="1.97729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.20334"
                        y3="0.51139"
                        z3="-1.70413"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.43105"
                        y3="-3.2759"
                        z3="1.00045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C7H16N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/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-27193.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=000249591-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 14 14 12 12 12 12 12 12 12 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="27">31.9720718 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000175 0.000065 0.010331 0.002596</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">-1.476428e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">794.0845254830</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.024565"
                                 y3="-3.335715"
                                 z3="-0.310533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.455039"
                                 y3="1.058022"
                                 z3="-1.345611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.187085"
                                 y3="-0.913826"
                                 z3="0.129656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.243403"
                                 y3="-0.862372"
                                 z3="0.060713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361186"
                                 y3="0.578964"
                                 z3="-0.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.068761"
                                 y3="1.256799"
                                 z3="0.533648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.264684"
                                 y3="0.621783"
                                 z3="0.056806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.028148"
                                 y3="-1.451595"
                                 z3="-0.51471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.65773"
                                 y3="1.006158"
                                 z3="-1.476591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.557343"
                                 y3="0.971033"
                                 z3="0.888775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.452003"
                                 y3="1.096233"
                                 z3="0.915404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.072304"
                                 y3="2.326496"
                                 z3="0.256424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.084506"
                                 y3="1.191894"
                                 z3="1.638328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.032055"
                                 y3="-1.411176"
                                 z3="-0.192313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.059298"
                                 y3="-1.30514"
                                 z3="-1.614369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.466324"
                                 y3="-1.260746"
                                 z3="0.982105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.862097"
                                 y3="2.091795"
                                 z3="-1.527485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.797775"
                                 y3="0.806051"
                                 z3="-2.13595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.55009"
                                 y3="0.473586"
                                 z3="-1.858513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.396913"
                                 y3="0.61735"
                                 z3="1.922296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.690565"
                                 y3="2.068241"
                                 z3="0.902486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.496691"
                                 y3="0.522896"
                                 z3="0.510919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.39304"
                                 y3="0.653317"
                                 z3="0.54222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.533467"
                                 y3="2.194406"
                                 z3="0.856207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.328935"
                                 y3="0.812352"
                                 z3="1.977289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.203342"
                                 y3="0.511392"
                                 z3="-1.704129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.431045"
                                 y3="-3.275901"
                                 z3="1.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H16N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.735247 0.000000 2.743612 3.611844 0.000000 2.782232 2.389655 2.432010 0.000000 4.163650 3.153941 1.509284 2.977614 0.000000 4.670389 2.427569 2.474969 2.536992 1.556988 0.000000 4.163487 1.480984 2.893886 1.484313 2.627042 1.551998 0.000000 1.895154 3.004096 1.476887 1.468040 2.511819 2.905829 2.480836 0.000000 4.800174 3.115955 2.547131 3.777735 1.557070 2.574627 3.322582 3.131765 0.000000 5.162622 4.593393 2.450829 4.300318 1.546085 2.529984 3.927090 3.810992 2.530908 0.000000 5.199763 2.471353 4.230922 2.455065 3.957571 2.554559 1.540136 3.796278 4.756013 5.010981 0.000000 5.691349 2.551141 3.429066 3.455180 2.187578 1.105042 2.175645 3.857293 2.694478 2.900442 2.884428 0.000000 4.930436 3.360359 2.815285 2.910708 2.172337 1.106697 2.155586 3.411202 3.494603 2.593363 2.639251 1.788052 0.000000 2.819133 4.425704 1.031986 3.330741 2.108163 3.391111 3.881169 2.085668 2.762787 2.668258 5.255560 4.244076 3.730974 0.000000 2.413385 2.757691 2.179041 2.098582 2.853956 3.345730 2.821137 1.109806 2.882580 4.277091 4.229820 4.087293 4.103157 2.531253 0.000000 2.838147 3.285586 2.808488 1.028280 3.515891 2.982555 2.107309 2.084521 4.576435 4.602113 2.555653 3.970176 2.975087 3.693311 2.953535 0.000000 5.873528 3.479246 3.497930 4.570952 2.201269 2.856841 3.801009 4.141781 1.105877 2.752778 5.056709 2.537868 3.740591 3.752649 3.903649 5.349389 0.000000 4.600284 2.400687 2.870977 3.431526 2.212063 2.803817 3.015936 2.899575 1.101962 3.503179 4.467217 2.926007 3.860415 3.196446 2.337466 4.372649 1.776555 0.000000 4.851378 4.079913 2.781279 4.456322 2.201264 3.534523 4.271172 3.487039 1.107160 2.791970 5.753541 3.747754 4.338544 2.568445 3.167393 5.216186 1.789278 1.805024 0.000000 5.145464 5.070596 2.649857 4.348214 2.191764 2.785234 4.109424 4.012537 3.499999 1.104081 4.975454 3.331684 2.399576 2.952899 4.715606 4.397250 3.789592 4.366029 3.786641 0.000000 6.168151 4.822916 3.427892 4.977266 2.194509 2.769176 4.295510 4.667879 2.802637 1.105351 5.233639 2.709129 2.846224 3.706557 5.027525 5.326182 2.567425 3.795770 3.191516 1.797590 0.000000 5.287996 5.315326 2.746600 4.958845 2.198583 3.505686 4.784003 4.168335 2.750548 1.107238 5.989932 3.878681 3.655354 2.525931 4.528093 5.294801 3.047693 3.790810 2.551998 1.791764 1.786408 0.000000 5.290197 2.735606 4.858363 2.673967 4.786644 3.514019 2.183236 4.107341 5.450722 5.968928 1.104985 3.858732 3.685762 5.850925 4.427219 2.751249 5.828324 4.975827 6.412224 5.952265 6.256361 6.891036 0.000000 6.183697 2.702291 4.902192 3.411886 4.304234 2.784734 2.173015 4.631345 4.941661 5.235843 1.102780 2.677168 2.910417 5.911312 4.946926 3.618386 5.001350 4.688039 6.014439 5.285102 5.225760 6.267055 1.792319 0.000000 5.267894 3.444664 4.330801 2.767010 4.197204 2.833828 2.203906 4.077884 5.278290 5.008568 1.106044 3.319632 2.466504 5.354389 4.747108 2.456059 5.611164 5.166729 6.215547 4.730189 5.284680 6.014312 1.793609 1.791293 0.000000 4.635667 0.993628 4.109624 2.433799 3.947674 3.275016 1.998539 3.162199 3.899288 5.440454 2.695519 3.509549 4.107231 4.890853 2.811542 3.301442 4.365395 3.046309 4.756089 5.858714 5.759214 6.115304 2.545900 3.081694 3.695834 0.000000 1.389189 5.276762 2.628552 3.084155 4.091943 4.571053 4.354068 2.415507 5.096718 4.750796 5.237820 5.662961 4.526385 2.731872 3.310836 2.767886 6.103323 5.160800 5.169400 4.457783 5.803006 4.905985 5.502032 6.223616 5.028470 5.347743 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H16N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.073619"
                                 y3="-0.01411"
                                 z3="0.007684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.224212"
                                 y3="-1.468281"
                                 z3="1.362896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.611021"
                                 y3="1.151869"
                                 z3="-0.314051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.600152"
                                 y3="-1.275756"
                                 z3="-0.168468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.872456"
                                 y3="1.310908"
                                 z3="-0.086143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.563928"
                                 y3="-0.00643"
                                 z3="-0.54516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.880311"
                                 y3="-1.316069"
                                 z3="-0.069541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.206421"
                                 y3="-0.035664"
                                 z3="0.331284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.210446"
                                 y3="1.647467"
                                 z3="1.396071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.338183"
                                 y3="2.47337"
                                 z3="-0.992875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.390352"
                                 y3="-2.535575"
                                 z3="-0.85991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.613911"
                                 y3="-0.008071"
                                 z3="-0.200703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.569175"
                                 y3="-0.024254"
                                 z3="-1.651701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.115103"
                                 y3="2.012807"
                                 z3="-0.050077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.130202"
                                 y3="-0.034447"
                                 z3="1.438469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.942796"
                                 y3="-1.522096"
                                 z3="-1.106162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.293617"
                                 y3="1.839283"
                                 z3="1.509697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.956329"
                                 y3="0.811116"
                                 z3="2.067086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.668133"
                                 y3="2.55809"
                                 z3="1.716175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.048147"
                                 y3="2.285417"
                                 z3="-2.041469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.435924"
                                 y3="2.59192"
                                 z3="-0.940805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.881082"
                                 y3="3.429737"
                                 z3="-0.672879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.91081"
                                 y3="-3.458737"
                                 z3="-0.487347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.48126"
                                 y3="-2.629331"
                                 z3="-0.728555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.175976"
                                 y3="-2.441976"
                                 z3="-1.940935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.644966"
                                 y3="-2.197936"
                                 z3="1.708402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.924346"
                                 y3="0.399647"
                                 z3="-1.310029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H16N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0477153 0.8165878 0.5747067</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= 5253 NPrTT= 25478 LenC2= 5046 LenP2D= 17212.</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= 150 RedAO= T EigKep= 2.47D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-858.152771609369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.210237715856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057466106486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.415699101117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205461385261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.423445013855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007745912739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430846175124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007401161269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430986084760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139909635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.431000178851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014094092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.431001613691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001434839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430960689849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040923842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430960967448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430960943656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430961019685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430961021501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430961021584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430961021609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-858.430961021591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-858.430961022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.550456249020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.607470765116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.099909653709e+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=65943031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88156 IEndB=       88156 NGot=   939524096 MDV=   875302466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302466 LenY=   875279525</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=  11325 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523672 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=65862789.</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= 11325 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.27D+02 2.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 1.19D+01 6.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 9.97D-02 6.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 3.73D-05 4.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 2.15D-09 4.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 1.57D-13 7.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 1.44D-16 1.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 84 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 109.27 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">124.018 -1.948 107.381 -1.072 -0.560 96.408</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.220 -3.416 156.463 -6.186 -5.451 168.554</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">PT1120.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 08:19:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-88.07789 -18.75515 -13.99200 -13.98799 -9.98870 -9.98357 -9.94226 -9.89435 -9.89185 -9.88385 -9.87421 -7.68016 -5.70347 -5.69863 -5.68881 -0.93455 -0.86201 -0.79622 -0.73318 -0.67246 -0.66781 -0.62684 -0.61423 -0.56503 -0.53752 -0.50128 -0.46157 -0.44971 -0.43000 -0.41633 -0.39575 -0.39401 -0.37436 -0.35875 -0.35277 -0.34323 -0.33622 -0.33233 -0.32839 -0.31615 -0.30385 -0.29565 -0.28136 -0.27305 -0.22833 -0.20751 -0.19304 -0.18325</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.00454 0.02524 0.05378 0.07469 0.08141 0.09587 0.10569 0.11165 0.11667 0.12045 0.12799 0.13374 0.13743 0.14748 0.15931 0.16917 0.17759 0.18337 0.18836 0.19486 0.19657 0.20806 0.21896 0.22085 0.22514 0.24822 0.25892 0.27995 0.28817 0.29133 0.30522 0.32560 0.33854 0.34244 0.35195 0.37347 0.39808 0.40030 0.40977 0.41504 0.44161 0.44814 0.46737 0.48688 0.50474 0.51522 0.51594 0.54248 0.56457 0.57621 0.62134 0.62334 0.65073 0.68458 0.70006 0.74476 0.76341 0.78150 0.83907 0.84593 0.88226 0.89238 0.90715 0.92114 0.94276 0.96723 0.98150 0.99394 1.03417 1.05904 1.06698 1.07687 1.09089 1.11309 1.11582 1.13470 1.14863 1.18724 1.19062 1.22712 1.27396 1.29213 1.32041 1.44442 1.49212 1.54935 1.76061 5.11737 5.15110 5.17457 7.36315 22.45489 22.56059 22.57030 22.63000 22.64853 22.66306 22.69471 31.50362 31.54760 41.54017 191.59219</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O N N C C C C C C C 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="27">0.007747 -0.459334 -0.309659 -0.235181 0.306124 -0.430822 0.217888 -0.588071 -0.720776 -0.742524 -0.744841 0.216815 0.205036 0.269038 0.281839 0.270648 0.212035 0.265164 0.196057 0.231234 0.211930 0.207248 0.230956 0.238670 0.208081 0.345921 0.108777</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.116524 -0.113413 -0.040620 0.035467 0.306124 -0.008971 0.217888 -0.306232 -0.047521 -0.092112 -0.067134</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.95652136e-01 1.26414048e-01 -6.07967203e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24018453e+02 -1.94792446e+00 1.07380849e+02 -1.07155959e+00 -5.59742469e-01 9.64078876e+01</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">-13.7323 -8.2361 -0.0011 -0.0009 0.0025 5.3177 81.4535 108.5512 147.1936</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">81.4286 108.5228 147.1896 188.2193 200.8317 215.0902 227.4309 239.0032 265.2678 281.2164 298.7480 320.5795 321.8137 366.8248 416.1062 427.0108 437.6932 469.6993 478.2659 533.1034 548.3339 652.4194 670.4604 729.9339 785.2299 810.1618 841.3912 877.7792 916.3595 928.0073 936.2252 948.0089 975.9178 999.7419 1031.0945 1058.7623 1097.9331 1115.7390 1131.0721 1191.5923 1203.8009 1244.1604 1262.8634 1277.3018 1297.8541 1317.4284 1347.1090 1374.6464 1382.3440 1388.6373 1412.7624 1426.7081 1436.8892 1455.7834 1463.7691 1465.7664 1470.6637 1478.9614 1492.9015 2408.2972 2966.1736 2971.9223 2975.7758 2982.6355 2998.2324 3059.5876 3065.1083 3069.1061 3078.2310 3089.2131 3100.1497 3102.2407 3410.0175 3460.1143 3527.9145</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.3814 3.1379 3.0395 3.4801 1.1058 1.0637 1.1852 1.3569 2.2132 1.9613 3.3351 2.7640 2.9101 1.4767 2.2441 2.1309 2.2013 2.9517 1.7856 2.6633 2.4733 2.3597 1.8703 5.3641 4.3043 2.4827 1.6521 2.0896 1.8888 1.6545 1.8643 1.6282 1.6538 1.3898 3.0354 1.9603 2.1268 1.9390 2.9920 2.3218 2.3434 2.7368 1.5430 1.4703 1.3945 1.3299 1.7983 1.2094 1.2373 1.2392 1.2877 1.1908 1.0965 1.0550 1.0637 1.0582 1.0694 1.0583 1.0688 1.0372 1.0811 1.0381 1.0377 1.0370 1.0602 1.0998 1.1001 1.0979 1.0990 1.1000 1.0982 1.0993 1.0740 1.0751 1.0645</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0171 0.0218 0.0388 0.0726 0.0263 0.0290 0.0361 0.0457 0.0918 0.0914 0.1754 0.1674 0.1776 0.1171 0.2289 0.2289 0.2485 0.3837 0.2406 0.4460 0.4382 0.5918 0.4954 1.6839 1.5637 0.9601 0.6891 0.9486 0.9345 0.8395 0.9628 0.8622 0.9280 0.8184 1.9014 1.2947 1.5105 1.4222 2.2552 1.9424 2.0008 2.4960 1.4499 1.4133 1.3840 1.3600 1.9227 1.3465 1.3930 1.4079 1.5143 1.4280 1.3339 1.3174 1.3428 1.3395 1.3628 1.3639 1.4035 3.5442 5.6040 5.4022 5.4139 5.4356 5.6153 6.0659 6.0894 6.0928 6.1358 6.1848 6.2189 6.2334 7.3583 7.5837 7.8061</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">2.0757 3.9611 2.7745 0.4323 0.3732 0.4079 11.0526 4.5324 3.5846 13.0389 3.4749 3.8115 2.7501 72.3057 10.5013 21.3126 20.8502 21.8005 89.2259 42.5745 34.6419 57.7915 95.5564 2.2377 9.1638 17.0976 4.3493 19.8927 10.6946 2.7523 9.1955 3.7928 7.5237 4.7721 31.9956 54.0444 34.9171 5.5681 53.5441 42.9200 51.3417 88.8148 6.2117 17.7760 18.1427 21.9629 42.5307 28.2034 35.4707 35.4300 12.6569 57.4468 0.3410 1.3496 6.2417 17.2309 4.8327 2.0672 16.7646 15.7277 21.6957 25.6131 53.1631 15.4857 28.4997 1.5168 10.8256 68.5639 31.2916 35.8161 13.8392 20.8016 1.5901 2.9028 3.3912</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">176.09834</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-858.203747</scalar>
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                             units="nonsi:hartree">-858.190658</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-858.241439</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</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">2.000</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.435</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000249591</scalar>
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               </property>
            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.804E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.515E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2272137</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2403031</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H16N2O1S1)]</scalar>
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                         units="nonsi:debye">-0.1521037 0.4543107 0.6338311</array>
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                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h5,8-11H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,8,5,7,3,4,2,1/E:(1,2)/rA:27SONNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s4s6;s1s3s4;s5;s5;s7;s6;s6;s3;s8;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
