<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.07825"
                        y3="0.5335"
                        z3="-1.29264"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.55316"
                        y3="-0.10551"
                        z3="0.7351"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.91949"
                        y3="-0.12377"
                        z3="1.25292"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74741"
                        y3="0.22381"
                        z3="-0.15588"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43686"
                        y3="-0.9701"
                        z3="0.14401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.71283"
                        y3="0.24638"
                        z3="-0.3516"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.45251"
                        y3="1.43144"
                        z3="-0.28087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83146"
                        y3="-0.92697"
                        z3="0.30771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70562"
                        y3="-2.26322"
                        z3="0.28383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83779"
                        y3="1.45934"
                        z3="-0.11305"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5255"
                        y3="0.27738"
                        z3="0.18137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.35426"
                        y3="0.59418"
                        z3="-1.50939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83593"
                        y3="0.00915"
                        z3="0.40408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.91088"
                        y3="2.35095"
                        z3="-0.50358"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.37495"
                        y3="-1.84103"
                        z3="0.5389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01825"
                        y3="-2.22303"
                        z3="1.14705"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.37155"
                        y3="-3.12052"
                        z3="0.43373"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.08682"
                        y3="-2.47489"
                        z3="-0.59984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37923"
                        y3="2.39772"
                        z3="-0.20823"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.60635"
                        y3="0.29657"
                        z3="0.31379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91485"
                        y3="0.87186"
                        z3="-2.44989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.79503"
                        y3="-0.43016"
                        z3="0.85198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.73019"
                        y3="-0.5152"
                        z3="2.17108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C10H10N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</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/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/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-21215.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=000220174.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">000220174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 13 6 13 13 22 23 5 6 7 8 9 12 10 14 11 15 16 17 18 11 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7386 1.7924 1.4181 1.3297 1.3829 1.0105 1.0159 1.4109 1.4735 1.404 1.4048 1.4921 1.3685 1.3957 1.0902 1.3957 1.0883 1.1042 1.0959 1.0994 1.3988 1.0876 1.0891 1.0746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">12 6 13 13 22 5 5 6 4 4 8 2 2 4 4 4 10 5 5 11 5 5 5 16 16 17 7 7 11 8 8 10 1 1 6 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">13 13 22 23 23 6 7 7 8 9 9 4 12 12 10 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 6 21 21 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">89.6655 111.0688 117.6771 116.4743 113.7785 121.6991 120.0905 118.2099 118.9392 120.9161 120.1446 118.7949 115.6989 125.5038 120.3285 119.6152 120.055 120.6353 119.652 119.7122 110.2909 113.1409 111.5547 107.4469 106.5585 107.5402 119.7619 120.0574 120.1805 120.2442 119.8469 119.9088 110.5125 121.5742 127.9131 113.036 120.2159 126.4976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 13 12 12 13 13 6 6 22 22 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 4 8 8 8 2 2 4 4 4 4 14 14 5 5 15 15 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 2 2 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">12 12 13 13 6 6 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">6 21 2 3 4 12 1 3 1 2 1 2 8 9 8 9 2 12 2 12 10 14 10 14 11 15 11 15 16 17 18 16 17 18 1 21 1 21 11 19 11 19 10 20 10 20 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">0.4998 -179.3476 0.3546 -174.2598 -177.9488 1.5259 -1.0766 173.1328 -33.5483 152.6198 -173.8887 12.2794 -179.4589 0.398 0.2724 -179.8707 -63.182 117.3994 117.0818 -62.3369 -0.1576 179.4325 179.5831 -0.8269 -0.2481 179.9803 179.8939 0.1223 64.4549 -175.1711 -53.7578 -115.69 4.6841 126.0974 -1.2414 178.5937 178.1932 -1.9717 0.0131 179.8364 -179.5751 0.2482 0.1069 -179.8188 179.8784 -0.0473 0.0128 179.9385 -179.8103 0.1154</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>
                  </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">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 26408 LenC2= 4883 LenP2D= 16630.</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= 158 RedAO= T EigKep= 6.89D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 122</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="63">0.00341 0.00633 0.00931 0.01543 0.01721 0.01737 0.01881 0.01949 0.01988 0.02080 0.02083 0.02101 0.02123 0.02125 0.02138 0.02148 0.02483 0.04014 0.07238 0.07321 0.13833 0.15879 0.15998 0.15999 0.16000 0.16007 0.16024 0.16041 0.16076 0.17316 0.20669 0.21984 0.22457 0.24341 0.24620 0.25060 0.25361 0.25476 0.27652 0.28045 0.31573 0.33379 0.33515 0.34021 0.34258 0.34830 0.34947 0.35064 0.35408 0.35960 0.37143 0.41446 0.42761 0.43213 0.45124 0.45595 0.45901 0.45917 0.46558 0.47792 0.49208 0.53941 0.59277</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.67463388D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090399 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="112">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="112">3.41243 3.50367 2.67438 2.49658 2.60102 1.91782 1.92240 2.70642 2.80843 2.68811 2.67969 2.86892 2.62359 2.66419 2.07102 2.66963 2.07269 2.08504 2.08590 2.08948 2.66920 2.07036 2.07088 2.05450 1.50602 1.95870 2.12924 2.06136 2.09244 2.13763 2.08241 2.06310 2.06388 2.13653 2.08258 2.11504 2.00795 2.15965 2.12072 2.07172 2.09032 2.13004 2.06804 2.08507 1.93778 1.93234 1.94415 1.90439 1.85132 1.89140 2.08348 2.09614 2.10345 2.08579 2.09554 2.10185 1.95158 2.08620 2.24438 2.00049 2.09867 2.18400 0.00203 -3.09489 0.00286 -3.13086 -3.09862 0.00864 -0.00688 3.12640 -0.00914 3.14120 3.11414 -0.01870 -3.13380 -0.01366 -0.00265 3.11750 -0.73380 2.44520 2.41812 -0.68606 -0.00609 3.10419 3.12551 -0.04739 0.00654 3.13942 -3.11429 0.01860 1.13726 -3.02780 -0.92184 -2.02600 0.09212 2.19808 -0.00635 3.08550 3.09991 -0.09142 0.01101 3.13636 -3.09894 0.02641 -0.00170 -3.14102 -3.13450 0.00936 -0.00706 3.13226 -3.13234 0.00697</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="112">0.00017 0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00000 -0.00006 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00006 0.00011 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="112">0.00065 0.00032 -0.00011 -0.00010 0.00004 -0.00001 0.00006 0.00011 0.00009 -0.00010 -0.00012 0.00005 -0.00010 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00011 -0.00002 -0.00001 -0.00003 -0.00014 -0.00002 0.00006 -0.00022 0.00015 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00022 -0.00021 -0.00001 0.00004 -0.00003 -0.00001 0.00008 -0.00007 -0.00002 -0.00009 -0.00011 0.00005 0.00013 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00005 0.00002 -0.00014 -0.00013 0.00027 0.00008 -0.00001 -0.00007 -0.00020 -0.00013 0.00005 -0.00001 0.00004 -0.00026 0.00010 0.00016 0.00111 0.00105 0.00043 0.00036 0.00007 -0.00009 -0.00003 -0.00019 -0.00068 -0.00036 -0.00058 -0.00026 0.00001 0.00007 -0.00009 -0.00003 -0.00003 -0.00001 0.00012 0.00014 0.00076 0.00075 0.00067 0.00059 0.00059 0.00051 0.00030 0.00021 -0.00001 -0.00010 0.00007 0.00016 0.00001 0.00010 0.00010 0.00001 0.00008 -0.00002 -0.00012 -0.00002 -0.00021 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="112">0.00026 -0.00010 -0.00003 0.00006 0.00003 0.00001 -0.00004 -0.00008 0.00003 -0.00004 0.00000 -0.00001 -0.00009 0.00007 0.00001 0.00007 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00011 0.00021 -0.00008 0.00019 -0.00014 -0.00014 0.00003 0.00011 0.00004 -0.00012 0.00009 -0.00004 -0.00002 0.00005 -0.00002 0.00007 -0.00005 -0.00004 0.00007 -0.00004 0.00001 0.00008 0.00011 -0.00017 -0.00005 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00011 -0.00030 0.00041 -0.00019 -0.00006 0.00025 -0.00005 -0.00007 -0.00008 -0.00006 -0.00013 -0.00022 0.00018 0.00016 0.00135 0.00137 -0.00057 -0.00055 -0.00026 0.00008 -0.00007 0.00027 -0.00043 -0.00033 -0.00062 -0.00052 0.00009 -0.00007 0.00027 0.00012 0.00015 0.00010 -0.00018 -0.00022 0.00099 0.00084 0.00097 0.00133 0.00118 0.00132 0.00016 0.00016 0.00006 0.00006 -0.00018 -0.00011 -0.00003 0.00004 -0.00024 -0.00005 -0.00020 -0.00001 0.00025 0.00006 0.00018 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="112">0.00091 0.00022 -0.00013 -0.00004 0.00007 0.00000 0.00002 0.00003 0.00012 -0.00014 -0.00012 0.00004 -0.00019 0.00008 -0.00001 0.00008 -0.00002 0.00001 -0.00002 -0.00005 -0.00010 -0.00001 -0.00001 -0.00004 -0.00003 0.00019 -0.00002 -0.00003 0.00001 -0.00013 0.00002 0.00010 0.00003 -0.00012 0.00009 -0.00006 0.00020 -0.00016 -0.00003 0.00011 -0.00008 -0.00005 0.00015 -0.00011 -0.00001 0.00000 0.00000 -0.00011 0.00009 0.00004 0.00001 -0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00025 -0.00043 0.00068 -0.00010 -0.00007 0.00018 -0.00025 -0.00019 -0.00002 -0.00006 -0.00008 -0.00048 0.00028 0.00032 0.00246 0.00242 -0.00014 -0.00019 -0.00019 -0.00001 -0.00009 0.00009 -0.00111 -0.00069 -0.00121 -0.00078 0.00009 0.00000 0.00019 0.00009 0.00012 0.00009 -0.00005 -0.00008 0.00175 0.00159 0.00165 0.00193 0.00178 0.00183 0.00047 0.00037 0.00006 -0.00004 -0.00011 0.00005 -0.00002 0.00014 -0.00014 -0.00004 -0.00011 -0.00002 0.00013 0.00004 -0.00003 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="112">3.41334 3.50389 2.67424 2.49654 2.60109 1.91782 1.92243 2.70645 2.80855 2.68797 2.67957 2.86896 2.62341 2.66427 2.07101 2.66971 2.07267 2.08504 2.08589 2.08943 2.66909 2.07035 2.07088 2.05446 1.50599 1.95889 2.12921 2.06133 2.09245 2.13750 2.08243 2.06321 2.06391 2.13641 2.08267 2.11498 2.00816 2.15949 2.12069 2.07183 2.09024 2.13000 2.06819 2.08497 1.93777 1.93234 1.94415 1.90428 1.85141 1.89144 2.08349 2.09609 2.10350 2.08580 2.09547 2.10191 1.95133 2.08577 2.24506 2.00039 2.09859 2.18418 0.00178 -3.09509 0.00284 -3.13092 -3.09870 0.00815 -0.00660 3.12672 -0.00668 -3.13957 3.11400 -0.01889 -3.13399 -0.01367 -0.00274 3.11758 -0.73491 2.44452 2.41691 -0.68684 -0.00599 3.10419 3.12570 -0.04730 0.00665 3.13951 -3.11434 0.01852 1.13901 -3.02620 -0.92019 -2.02407 0.09390 2.19991 -0.00589 3.08587 3.09997 -0.09146 0.01090 3.13641 -3.09896 0.02655 -0.00183 -3.14107 -3.13461 0.00934 -0.00693 3.13229 -3.13237 0.00685</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">0.000167 0.000026 0.004264 0.000904</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">-2.401420e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 13 6 13 13 22 23 5 6 7 8 9 12 10 14 11 15 16 17 18 11 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8058 1.8541 1.4152 1.3211 1.3764 1.0149 1.0173 1.4322 1.4862 1.4225 1.418 1.5182 1.3883 1.4098 1.0959 1.4127 1.0968 1.1034 1.1038 1.1057 1.4125 1.0956 1.0959 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">12 6 13 13 22 5 5 6 4 4 8 2 2 4 4 4 10 5 5 11 5 5 5 16 16 17 7 7 11 8 8 10 1 1 6 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">13 13 22 23 23 6 7 7 8 9 9 4 12 12 10 14 14 11 15 15 16 17 18 17 18 18 11 19 19 10 20 20 6 21 21 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">86.2885 112.2254 121.9963 118.1074 119.8881 122.4771 119.3133 118.2071 118.2516 122.4141 119.3231 121.1826 115.0472 123.7387 121.5082 118.7011 119.7665 122.0424 118.4898 119.4659 111.0264 110.7149 111.3913 109.1135 106.0729 108.369 119.3745 120.1001 120.5188 119.5069 120.0656 120.4274 111.8173 119.5302 128.5934 114.6196 120.2447 125.134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 13 12 12 13 13 6 6 22 22 23 23 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 4 8 8 8 2 2 4 4 4 4 14 14 5 5 15 15 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 2 2 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 12 13 13 6 6 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">6 21 2 3 4 12 1 3 1 2 1 2 8 9 8 9 2 12 2 12 10 14 10 14 11 15 11 15 16 17 18 16 17 18 1 21 1 21 11 19 11 19 10 20 10 20 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">0.1161 -177.3243 0.1641 -179.3848 -177.5378 0.4948 -0.394 179.1295 -0.5238 -180.0224 178.4273 -1.0712 -179.5536 -0.7826 -0.1517 178.6193 -42.0436 140.0999 138.5482 -39.3083 -0.3486 177.8572 179.0788 -2.7153 0.3745 179.8756 -178.4356 1.0655 65.1603 -173.48 -52.8176 -116.0814 5.2783 125.9407 -0.364 176.7863 177.6119 -5.2377 0.6309 179.7003 -177.5562 1.5132 -0.0972 -179.9673 -179.5936 0.5364 -0.4045 179.465 -179.47</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.078255"
                                 y3="0.533499"
                                 z3="-1.292644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.553163"
                                 y3="-0.105508"
                                 z3="0.735104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.919486"
                                 y3="-0.123768"
                                 z3="1.252921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.747412"
                                 y3="0.223809"
                                 z3="-0.155876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.436861"
                                 y3="-0.970097"
                                 z3="0.144014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.712832"
                                 y3="0.246376"
                                 z3="-0.3516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.452506"
                                 y3="1.43144"
                                 z3="-0.280865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.831464"
                                 y3="-0.926967"
                                 z3="0.307712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.705623"
                                 y3="-2.263215"
                                 z3="0.283831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.837786"
                                 y3="1.459338"
                                 z3="-0.113052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.525502"
                                 y3="0.27738"
                                 z3="0.181365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.354259"
                                 y3="0.594184"
                                 z3="-1.509393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.835925"
                                 y3="0.009151"
                                 z3="0.404079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.910876"
                                 y3="2.350951"
                                 z3="-0.503575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.374952"
                                 y3="-1.841033"
                                 z3="0.538901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.018252"
                                 y3="-2.22303"
                                 z3="1.147049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.371551"
                                 y3="-3.120517"
                                 z3="0.433731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.086815"
                                 y3="-2.474885"
                                 z3="-0.599841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.379229"
                                 y3="2.397715"
                                 z3="-0.208227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.606354"
                                 y3="0.296573"
                                 z3="0.313791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.914851"
                                 y3="0.871862"
                                 z3="-2.449888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.795027"
                                 y3="-0.43016"
                                 z3="0.851983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.730185"
                                 y3="-0.515196"
                                 z3="2.171082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C10H10N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6264633 0.4099284 0.3687031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.04298 -0.02864 -0.02336 0.00422 0.02333 0.03848 0.08232 0.10597 0.10878 0.11830 0.12239 0.12888 0.14190 0.15043 0.15613 0.17055 0.17942 0.18596 0.19559 0.21820 0.22342 0.23124 0.24728 0.25710 0.26127 0.27616 0.28484 0.29952 0.29975 0.31107 0.32420 0.33659 0.34608 0.35226 0.36806 0.37052 0.38006 0.38989 0.39894 0.40107 0.40700 0.41475 0.42575 0.43290 0.43971 0.45016 0.45628 0.47906 0.49062 0.50237 0.50842 0.51903 0.53148 0.54673 0.54992 0.56618 0.60027 0.61923 0.63104 0.64399 0.64923 0.66841 0.67997 0.68747 0.72230 0.74620 0.74918 0.80146 0.81999 0.85536 0.88851 0.91643 0.91870 0.94910 0.96852 0.97631 0.99284 1.02554 1.03767 1.09743 1.12307 1.13581 1.18781 1.19309 1.22882 1.24837 1.32307 1.33350 1.35945 1.46613 1.48913 5.09026 5.11586 5.21215 7.38762 22.30348 22.44142 22.50806 22.58960 22.59747 22.65567 22.68001 22.70425 22.72265 22.81694 31.44752 31.54756 191.64265</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                                 z3="-1.20864">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.599263"
                                 y3="-0.306383"
                                 z3="0.609955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.937728"
                                 y3="-0.548619"
                                 z3="1.063538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.745975"
                                 y3="0.233794"
                                 z3="-0.163064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.420608"
                                 y3="-0.961327"
                                 z3="0.246425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7296"
                                 y3="0.30103"
                                 z3="-0.326839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.507001"
                                 y3="1.403651"
                                 z3="-0.438278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.833279"
                                 y3="-0.927658"
                                 z3="0.364874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.681553"
                                 y3="-2.257184"
                                 z3="0.528174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.912183"
                                 y3="1.412278"
                                 z3="-0.324266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.581317"
                                 y3="0.237627"
                                 z3="0.085063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.36065"
                                 y3="0.982894"
                                 z3="-1.358509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.871023"
                                 y3="-0.094348"
                                 z3="0.321744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.978031"
                                 y3="2.322306"
                                 z3="-0.716374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.354123"
                                 y3="-1.84134"
                                 z3="0.676204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.01496"
                                 y3="-2.151042"
                                 z3="1.400972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.393317"
                                 y3="-3.079935"
                                 z3="0.714925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.032371"
                                 y3="-2.543783"
                                 z3="-0.319773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.475102"
                                 y3="2.32776"
                                 z3="-0.537166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.672301"
                                 y3="0.227562"
                                 z3="0.187874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.91355"
                                 y3="1.483355"
                                 z3="-2.213865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.898196"
                                 y3="-0.357573"
                                 z3="0.797156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.742111"
                                 y3="-1.077123"
                                 z3="1.910474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C10H10N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.687712 0.000000 2.811194 2.394333 0.000000 4.098829 2.527745 4.904467 0.000000 5.157265 3.111387 5.435969 1.432175 0.000000 2.655526 1.415220 3.598213 1.486157 2.558431 0.000000 4.754462 3.697551 5.975942 1.422487 2.463616 2.496111 0.000000 6.462596 4.482576 6.817503 2.446329 1.418029 3.831742 2.799833 0.000000 5.273358 3.002405 4.954147 2.585910 1.518167 3.044152 3.875191 2.534608 0.000000 6.155425 4.917287 7.258953 2.471288 2.860854 3.807553 1.409826 2.440581 4.378049 0.000000 6.896199 5.235443 7.623098 2.846180 2.476326 4.331014 2.436449 1.412707 3.850852 1.412479 0.000000 1.805778 2.365168 3.853982 2.535372 3.753825 1.388346 3.040935 4.920295 4.269458 4.417140 5.202149 0.000000 1.854062 1.321135 1.376401 3.664068 4.378975 2.272153 4.689214 5.765009 4.164285 6.011050 6.465208 2.502984 0.000000 4.398268 3.913004 5.964476 2.172989 3.450377 2.674564 1.095935 3.895293 4.754843 2.173210 3.430056 2.770522 4.661879 0.000000 7.317886 5.186185 7.415676 3.437002 2.167398 4.719389 3.896652 1.096822 2.708776 3.432532 2.173285 5.860498 6.475343 4.992097 0.000000 5.124920 2.575693 4.278477 2.944153 2.173533 3.090689 4.271401 3.242390 1.103353 4.905874 4.489572 4.396430 3.704541 5.041974 3.430920 0.000000 6.352723 4.081562 5.911780 3.488655 2.169962 4.125891 4.630912 2.613106 1.103813 4.854570 4.023715 5.328231 5.220433 5.604042 2.319564 1.798157 0.000000 4.787046 2.921058 4.653592 2.872059 2.179896 2.945100 4.215544 3.305403 1.105708 4.893235 4.527157 3.931530 3.852398 4.972965 3.538281 1.765081 1.791713 0.000000 6.816452 5.831276 8.110848 3.460170 3.956394 4.672407 2.176506 3.438511 5.473626 1.095587 2.183371 5.086037 6.846725 2.503500 4.343765 5.982360 5.928298 5.969220 0.000000 7.984033 6.308389 8.689180 3.941983 3.462715 5.426864 3.434294 2.178959 4.713368 2.182625 1.095864 6.273621 7.551376 4.342032 2.501283 5.368444 4.687116 5.428352 2.523846 0.000000 2.525493 3.412818 4.900606 2.919112 4.180645 2.234412 3.003020 5.147971 4.904566 4.267537 5.200071 1.087195 3.570737 2.554290 6.133444 5.209417 5.892628 4.549747 4.773323 6.208631 0.000000 2.942861 3.304637 1.014868 5.755728 6.371429 4.367416 6.756830 7.764508 5.900379 8.086531 8.530151 4.354076 2.098746 6.633443 8.385521 5.265001 6.855739 5.507952 8.894018 9.607706 5.322844 0.000000 3.745073 2.622439 1.017292 5.114780 5.425507 3.997512 6.262910 6.756255 4.782479 7.447873 7.661154 4.538863 2.061239 6.382490 7.243203 3.940619 5.640321 4.622965 8.346995 8.687455 5.618450 1.758909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5751040 0.4132968 0.3457800</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 26408 LenC2= 4868 LenP2D= 16533.</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= 158 RedAO= T EigKep= 7.30D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-893.591911150458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.510485564627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081425585831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.737092493684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226606929057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.724728720018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012363773666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.855856002791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131127282773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.869642584359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013786581568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.870929304734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001286720375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871199336098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270031364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871223001615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023665517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871225236734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002235119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249238879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249549308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249512615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249683500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249697789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249698086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249698159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249698174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.871249698177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-893.871249698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.909387660987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.744526260178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.137089592933e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.34924329e-01 -5.02660026e-01 1.58897366e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040374978 0.007427357 -0.020955998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269899 -0.000225163 0.002468756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053605 -0.008634279 0.001101085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004297375 0.004462677 -0.003692548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991531 -0.005127947 0.001997233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003088897 -0.008737879 0.018944202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187472 0.005534998 -0.002967108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011558 -0.003843006 0.001455538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009402623 -0.009418612 0.004689619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432137 0.008130532 -0.000864413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012127236 0.002716663 0.001194011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014073580 0.002509967 -0.002260172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012864138 0.000374865 0.008349383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625896 0.002582565 -0.000479988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829624 -0.004986712 0.000802519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001901760 -0.000072333 -0.000052806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005336025 -0.002268036 0.000085099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003412559 -0.000723918 -0.003271697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002922985 0.004752275 -0.000431789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004890309 0.000254631 0.000546926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620795 0.001349927 -0.007819514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009660119 0.002031621 -0.004333066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004913376 0.001909807 0.005494728</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040374978</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007730336</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881415851827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435211844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019360017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881433940886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001270958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435548653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001607767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435569507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435587118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435587827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435587835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435587846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-893.881435588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.903251780324e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.723189457085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.126853238033e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-88.115829 -14.033239 -13.993289 -10.001076 -9.940729 -9.921564 -9.911640 -9.910147 -9.899184 -9.898757 -9.897782 -9.895419 -9.875785 -7.717212 -5.739150 -5.735080 -5.728161 -0.900524 -0.835620 -0.772647 -0.725618 -0.698245 -0.687042 -0.640758 -0.606435 -0.558411 -0.549711 -0.525239 -0.511654 -0.480003 -0.452069 -0.442686 -0.408864 -0.400182 -0.379034 -0.374064 -0.362303 -0.357252 -0.354745 -0.333887 -0.328915 -0.307187 -0.294376 -0.291559 -0.281834 -0.247027 -0.225589 -0.217598 -0.209163 -0.177749 -0.053725 -0.028047 -0.024023 -0.016294 0.027624 0.034465 0.070027 0.106435 0.106670 0.114905 0.121532 0.126932 0.141378 0.147794 0.155815 0.172235 0.182262 0.184769 0.196577 0.217185 0.221237 0.239345 0.244803 0.251964 0.263592 0.271751 0.286661 0.292774 0.297903 0.304625 0.319611 0.341517 0.353258 0.358796 0.359938 0.368904 0.380716 0.381514 0.386894 0.390002 0.402209 0.408450 0.424090 0.430065 0.436753 0.437916 0.449341 0.466931 0.469769 0.490939 0.514420 0.518611 0.528963 0.550549 0.567689 0.575724 0.581300 0.621178 0.625493 0.640678 0.643232 0.658504 0.681430 0.702340 0.735849 0.763922 0.768648 0.802994 0.830631 0.869444 0.891834 0.910412 0.921221 0.949664 0.970919 0.988752 1.010891 1.029965 1.081456 1.101337 1.124357 1.146144 1.180126 1.203287 1.227940 1.245592 1.312673 1.325659 1.342125 1.462027 1.481026 5.091412 5.113333 5.197520 7.387650 22.299248 22.441436 22.508380 22.583752 22.598904 22.649903 22.663266 22.698699 22.713082 22.795185 31.444958 31.549593 191.638013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">121.096053 22.046741 22.045886 15.956923 15.955130 15.954037 15.954139 15.955581 15.955932 15.954419 15.955886 15.954893 15.955607 18.392207 17.454529 17.459442 17.471144 1.868667 1.920460 1.504796 2.158556 1.654205 1.570609 1.793284 1.511830 1.578816 1.643740 1.417499 1.590305 1.533412 1.312917 1.386846 1.364939 1.385984 1.378930 1.253131 1.589738 0.993167 1.254091 1.656817 1.265966 1.066529 1.412386 1.484844 1.371501 1.667589 1.933513 1.316997 1.241725 1.560251 1.560983 1.488683 1.806219 1.911202 1.980438 1.801540 1.778806 1.180525 1.705091 1.348244 1.186252 1.299805 1.131807 1.144359 1.179111 1.105252 1.275161 0.995873 1.679139 1.316635 1.357324 1.204706 1.200191 1.240778 1.319815 1.417383 1.579384 1.292524 1.248204 1.701186 1.481182 1.607439 1.612088 1.666769 1.756590 1.758516 1.586688 1.942221 2.126913 1.960157 1.992635 1.917747 1.893737 1.807132 1.951251 2.112783 2.499831 2.186875 2.289094 2.332341 1.966959 1.968552 2.795294 1.989722 2.324262 2.526798 2.102852 2.388597 2.060650 2.787993 3.083997 2.326985 2.158698 2.169519 2.598941 2.471968 2.559159 2.508176 2.697548 2.787399 2.798899 3.215761 2.996584 2.913449 3.042102 2.900755 2.971507 2.960119 2.529074 2.665174 2.573811 2.678459 2.927953 2.573134 3.055187 2.677985 2.764204 2.756199 3.401829 3.816047 3.129553 13.839918 13.894142 13.873849 29.754683 57.409467 57.400957 57.405291 57.405986 57.406277 57.396498 57.404249 57.392719 57.391535 57.381804 80.072719 80.070002 495.211865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.903251780324D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1227.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 06:42:05 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.288248 -0.053140 -0.531234 0.277382 0.306383 0.262449 -0.402138 -0.433840 -0.839213 -0.245739 -0.229498 -0.729646 -0.262833 0.250776 0.238005 0.260444 0.222799 0.229902 0.230892 0.228266 0.298080 0.311232 0.322423</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="45">-9.92156 -9.91164 -9.91015 -9.89918 -9.89876 -9.89778 -9.89542 -9.87579 -7.71721 -5.73915 -5.73508 -5.72816 -0.90052 -0.83562 -0.77265 -0.72562 -0.69824 -0.68704 -0.64076 -0.60644 -0.55841 -0.54971 -0.52524 -0.51165 -0.48000 -0.45207 -0.44269 -0.40886 -0.40018 -0.37903 -0.37406 -0.36230 -0.35725 -0.35474 -0.33389 -0.32892 -0.30719 -0.29438 -0.29156 -0.28183 -0.24703 -0.22559 -0.21760 -0.20916 -0.17775</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.05373 -0.02805 -0.02402 -0.01629 0.02762 0.03446 0.07003 0.10644 0.10667 0.11490 0.12153 0.12693 0.14138 0.14779 0.15582 0.17224 0.18226 0.18477 0.19658 0.21718 0.22124 0.23935 0.24480 0.25196 0.26359 0.27175 0.28666 0.29277 0.29790 0.30463 0.31961 0.34152 0.35326 0.35880 0.35994 0.36890 0.38072 0.38151 0.38689 0.39000 0.40221 0.40845 0.42409 0.43006 0.43675 0.43792 0.44934 0.46693 0.46977 0.49094 0.51442 0.51861 0.52896 0.55055 0.56769 0.57572 0.58130 0.62118 0.62549 0.64068 0.64323 0.65850 0.68143 0.70234 0.73585 0.76392 0.76865 0.80299 0.83063 0.86944 0.89183 0.91041 0.92122 0.94966 0.97092 0.98875 1.01089 1.02997 1.08146 1.10134 1.12436 1.14614 1.18013 1.20329 1.22794 1.24559 1.31267 1.32566 1.34213 1.46203 1.48103 5.09141 5.11333 5.19752 7.38765 22.29925 22.44144 22.50838 22.58375 22.59890 22.64990 22.66327 22.69870 22.71308 22.79519 31.44496 31.54959 191.63801</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-88.11583 -14.03324 -13.99329 -10.00108 -9.94073 -9.92156 -9.91164 -9.91015 -9.89918 -9.89876 -9.89778 -9.89542 -9.87579 -7.71721 -5.73915 -5.73508 -5.72816 -0.90052 -0.83562 -0.77265 -0.72562 -0.69824 -0.68704 -0.64076 -0.60644 -0.55841 -0.54971 -0.52524 -0.51165 -0.48000 -0.45207 -0.44269 -0.40886 -0.40018 -0.37903 -0.37406 -0.36230 -0.35725 -0.35474 -0.33389 -0.32892 -0.30719 -0.29438 -0.29156 -0.28183 -0.24703 -0.22559 -0.21760 -0.20916 -0.17775 -0.05373 -0.02805 -0.02402 -0.01629 0.02762 0.03446 0.07003 0.10644 0.10667 0.11490 0.12153 0.12693 0.14138 0.14779 0.15582 0.17224 0.18226 0.18477 0.19658 0.21718 0.22124 0.23935 0.24480 0.25196 0.26359 0.27175 0.28666 0.29277 0.29790 0.30463 0.31961 0.34152 0.35326 0.35880 0.35994 0.36890 0.38072 0.38151 0.38689 0.39000 0.40221 0.40845 0.42409 0.43006 0.43675 0.43792 0.44934 0.46693 0.46977 0.49094 0.51442 0.51861 0.52896 0.55055 0.56769 0.57572 0.58130 0.62118 0.62549 0.64068 0.64323 0.65850 0.68143 0.70234 0.73585 0.76392 0.76865 0.80299 0.83063 0.86944 0.89183 0.91041 0.92122 0.94966 0.97092 0.98875 1.01089 1.02997 1.08146 1.10134 1.12436 1.14614 1.18013 1.20329 1.22794 1.24559 1.31267 1.32566 1.34213 1.46203 1.48103 5.09141 5.11333 5.19752 7.38765 22.29925 22.44144 22.50838 22.58375 22.59890 22.64990 22.66327 22.69870 22.71308 22.79519 31.44496 31.54959 191.63801</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="158">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00010 -0.00173 0.00001 0.00662 -0.00322 -0.00196 0.02376 0.00668 0.00589 -0.00856 -0.00239 -0.01000 0.00517 -0.00113 0.00824 -0.00694 -0.00385 -0.00049 -0.00493 -0.00063 0.00244 -0.00157 0.00662 -0.00071 0.00117 0.00894 0.00370 0.00163 -0.00035 0.00259 -0.00016 -0.00020 -0.00016 -0.00007 -0.00011 -0.00009 0.00017 0.00076 -0.00050 -0.00157 0.01195 0.00620 0.00789 -0.00304 -0.00238 0.00430 0.00098 -0.00506 -0.00064 0.00015 0.00139 -0.00022 -0.00084 0.00139 0.00278 0.00047 -0.00269 -0.00152 0.00152 -0.00040 0.00253 0.00064 0.00101 0.00007 -0.00092 -0.00145 -0.00215 -0.00102 -0.00060 -0.00139 0.00289 0.00063 0.00070 -0.00302 -0.00165 -0.00303 -0.00276 0.00053 0.00482 -0.00572 -0.00175 0.00053 0.00286 0.00520 -0.00283 0.00347 0.00380 0.00235 -0.00415 -0.00182 0.00135 0.00083 -0.00281 -0.00044 -0.00311 0.00136 0.00148 0.00369 0.00632 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                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">0.74106 1.22732 0.97801 1.00762 1.09167 0.83129 1.79522 1.80302 1.79698 0.21076 0.21015 0.21082 0.66533 0.75755 0.68336 0.44954 0.75003 0.56239 1.15968 0.83041 0.87719 0.73745 0.91891 0.98560 1.04365 -0.07306 0.29820 0.28461 1.15902 0.83144 0.81686 0.71399 0.96665 1.15197 1.04364 0.16478 0.43632 0.28284 1.17434 0.81384 0.75196 0.47469 0.88763 0.91180 0.80444 -0.08785 -0.17255 0.19323 1.17443 0.81387 0.75711 0.42018 0.91388 0.88956 0.76080 -0.08158 -0.12877 0.16901 1.17440 0.81395 0.76552 0.37326 0.90749 0.82682 0.83963 -0.21787 0.17444 0.02948 1.17440 0.81399 0.75299 0.55226 0.92424 0.91506 0.76996 0.07580 0.15798 0.25113 1.17440 0.81404 0.75325 0.53929 0.91367 0.91760 0.77834 0.08499 0.18463 0.25604 1.17419 0.81428 0.72342 0.73310 0.92965 0.87381 0.93035 0.21044 0.17463 0.24435 1.17440 0.81416 0.75338 0.52618 0.91773 0.91677 0.77528 0.02528 0.11237 0.23384 1.17442 0.81415 0.75606 0.52060 0.93576 0.89947 0.76711 0.14830 -0.00993 0.22553 1.17437 0.81408 0.73933 0.72601 0.78751 0.88888 0.93515 0.11336 0.29379 0.25385 1.17450 0.81418 0.77091 0.45507 0.87768 0.81944 0.82818 0.06703 0.21694 0.19242 0.51641 0.23945 0.51694 0.25535 0.50534 0.23510 0.51301 0.27422 0.50765 0.26441 0.51623 0.25768 0.51627 0.25828 0.50653 0.21317 0.49113 0.18097 0.48647 0.18019</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.227882 -0.062642 -0.567503 0.248473 0.311508 0.312890 -0.387803 -0.416254 -0.808212 -0.249383 -0.231460 -0.726331 -0.216359 0.244147 0.227711 0.259557 0.212772 0.227945 0.226091 0.225443 0.280293 0.327902 0.333335</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">8.80416494e-01 -2.24145550e-01 2.24375225e-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">2.2378 -0.5697 0.5703</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2221 -80.1832 -83.9652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8976 6.0835 -5.5345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2347 -4.7264 -8.5083 -3.8976 6.0835 -5.5345</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.2987 -17.5144 36.7199 -35.0781 -22.6122 49.1374 -6.2216 -7.3308 9.7920 -3.6932</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2496.9208 -685.7124 -378.5857 -142.2688 214.9160 -64.8850 134.4522 103.0863 127.7946 -634.2292 -595.2702 -170.9314 2.6936 33.8406 -31.7934</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">-893.8814356</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.261E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.673E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.8396865,-3.5139402,-6.3257463,-2.8977466,4.5229456,-4.1147448</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H10N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8804165 -0.2241456 0.2243752</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="3.15879934"
                        y3="0.91196027"
                        z3="-1.20863952">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000163932 0.000008286 -0.000002050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015489 0.000079364 -0.000062449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016941 -0.000037524 -0.000023466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041903 0.000034446 -0.000019008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045689 0.000008348 -0.000011358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000146149 -0.000034705 -0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059449 -0.000038330 0.000003753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000055270 -0.000040619 0.000022786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000088 0.000008847 -0.000025284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037378 -0.000020310 0.000026321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002346 0.000055339 -0.000022542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000345570 -0.000005714 0.000021747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040936 -0.000054281 0.000055589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015968 0.000006403 0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010810 0.000020121 -0.000001580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014262 -0.000013048 0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006123 0.000000826 -0.000001418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003760 0.000006133 0.000015434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010844 0.000000541 -0.000004498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004229 -0.000004442 0.000000273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000079751 0.000008043 -0.000015647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011172 0.000006271 0.000007348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015647 0.000006003 0.000024854</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.59926348"
                        y3="-0.3063831"
                        z3="0.60995458"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.9377281"
                        y3="-0.54861854"
                        z3="1.06353794"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74597514"
                        y3="0.23379399"
                        z3="-0.16306385"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42060756"
                        y3="-0.96132729"
                        z3="0.24642456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72959956"
                        y3="0.30103031"
                        z3="-0.32683898"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.50700083"
                        y3="1.4036509"
                        z3="-0.43827778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83327948"
                        y3="-0.92765768"
                        z3="0.36487356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68155294"
                        y3="-2.25718433"
                        z3="0.52817375"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91218289"
                        y3="1.41227776"
                        z3="-0.3242665"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.58131665"
                        y3="0.23762686"
                        z3="0.08506343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36064991"
                        y3="0.98289357"
                        z3="-1.35850942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87102316"
                        y3="-0.09434804"
                        z3="0.32174365"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.97803089"
                        y3="2.32230577"
                        z3="-0.71637373"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.35412291"
                        y3="-1.84133985"
                        z3="0.67620379"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01496018"
                        y3="-2.15104244"
                        z3="1.40097161"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3933174"
                        y3="-3.07993491"
                        z3="0.71492509"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03237099"
                        y3="-2.54378299"
                        z3="-0.31977278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.4751022"
                        y3="2.32775982"
                        z3="-0.53716599"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.67230079"
                        y3="0.22756217"
                        z3="0.18787372"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91355014"
                        y3="1.48335531"
                        z3="-2.21386532"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.89819631"
                        y3="-0.35757294"
                        z3="0.79715604"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.74211086"
                        y3="-1.07712263"
                        z3="1.91047415"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.1588"
                        y3="0.91196"
                        z3="-1.20864"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.59926"
                        y3="-0.30638"
                        z3="0.60996"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.93773"
                        y3="-0.54862"
                        z3="1.06354"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.74598"
                        y3="0.23379"
                        z3="-0.16306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42061"
                        y3="-0.96133"
                        z3="0.24643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7296"
                        y3="0.30103"
                        z3="-0.32684"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5070"
                        y3="1.40365"
                        z3="-0.43828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83328"
                        y3="-0.92766"
                        z3="0.36487"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68155"
                        y3="-2.25718"
                        z3="0.52817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91218"
                        y3="1.41228"
                        z3="-0.32427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.58132"
                        y3="0.23763"
                        z3="0.08506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36065"
                        y3="0.98289"
                        z3="-1.35851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87102"
                        y3="-0.09435"
                        z3="0.32174"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.97803"
                        y3="2.32231"
                        z3="-0.71637"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.35412"
                        y3="-1.84134"
                        z3="0.6762"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01496"
                        y3="-2.15104"
                        z3="1.40097"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.39332"
                        y3="-3.07993"
                        z3="0.71493"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03237"
                        y3="-2.54378"
                        z3="-0.31977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.4751"
                        y3="2.32776"
                        z3="-0.53717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.6723"
                        y3="0.22756"
                        z3="0.18787"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91355"
                        y3="1.48336"
                        z3="-2.21387"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.8982"
                        y3="-0.35757"
                        z3="0.79716"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.74211"
                        y3="-1.07712"
                        z3="1.91047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C10H10N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</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/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/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-2589.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=000220174-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">000220174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000337 0.000062 0.009115 0.002639</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">-7.345918e-07</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">812.1295962289</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.158799"
                                 y3="0.91196"
                                 z3="-1.20864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.599263"
                                 y3="-0.306383"
                                 z3="0.609955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.937728"
                                 y3="-0.548619"
                                 z3="1.063538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.745975"
                                 y3="0.233794"
                                 z3="-0.163064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.420608"
                                 y3="-0.961327"
                                 z3="0.246425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7296"
                                 y3="0.30103"
                                 z3="-0.326839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.507001"
                                 y3="1.403651"
                                 z3="-0.438278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.833279"
                                 y3="-0.927658"
                                 z3="0.364874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.681553"
                                 y3="-2.257184"
                                 z3="0.528174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.912183"
                                 y3="1.412278"
                                 z3="-0.324266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.581317"
                                 y3="0.237627"
                                 z3="0.085063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.36065"
                                 y3="0.982894"
                                 z3="-1.358509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.871023"
                                 y3="-0.094348"
                                 z3="0.321744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.978031"
                                 y3="2.322306"
                                 z3="-0.716374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.354123"
                                 y3="-1.84134"
                                 z3="0.676204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.01496"
                                 y3="-2.151042"
                                 z3="1.400972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.393317"
                                 y3="-3.079935"
                                 z3="0.714925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.032371"
                                 y3="-2.543783"
                                 z3="-0.319773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.475102"
                                 y3="2.32776"
                                 z3="-0.537166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.672301"
                                 y3="0.227562"
                                 z3="0.187874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.91355"
                                 y3="1.483355"
                                 z3="-2.213865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.898196"
                                 y3="-0.357573"
                                 z3="0.797156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.742111"
                                 y3="-1.077123"
                                 z3="1.910474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C10H10N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.687713 0.000000 2.811194 2.394334 0.000000 4.098829 2.527744 4.904467 0.000000 5.157265 3.111387 5.435970 1.432175 0.000000 2.655526 1.415220 3.598213 1.486158 2.558431 0.000000 4.754462 3.697551 5.975942 1.422487 2.463616 2.496112 0.000000 6.462595 4.482575 6.817502 2.446329 1.418028 3.831742 2.799834 0.000000 5.273358 3.002405 4.954146 2.585910 1.518167 3.044152 3.875191 2.534607 0.000000 6.155425 4.917287 7.258953 2.471289 2.860854 3.807553 1.409826 2.440582 4.378049 0.000000 6.896199 5.235443 7.623099 2.846181 2.476326 4.331015 2.436449 1.412708 3.850852 1.412478 0.000000 1.805777 2.365168 3.853982 2.535371 3.753825 1.388346 3.040935 4.920295 4.269458 4.417141 5.202150 0.000000 1.854062 1.321135 1.376401 3.664067 4.378975 2.272152 4.689214 5.765009 4.164285 6.011050 6.465208 2.502984 0.000000 4.398268 3.913004 5.964477 2.172990 3.450377 2.674565 1.095935 3.895293 4.754843 2.173210 3.430056 2.770522 4.661880 0.000000 7.317886 5.186185 7.415676 3.437003 2.167398 4.719390 3.896652 1.096823 2.708776 3.432533 2.173285 5.860498 6.475343 4.992097 0.000000 5.124920 2.575692 4.278477 2.944153 2.173533 3.090689 4.271401 3.242389 1.103353 4.905874 4.489572 4.396430 3.704541 5.041974 3.430920 0.000000 6.352723 4.081562 5.911779 3.488655 2.169962 4.125891 4.630912 2.613106 1.103813 4.854570 4.023716 5.328231 5.220433 5.604042 2.319564 1.798158 0.000000 4.787046 2.921058 4.653592 2.872059 2.179897 2.945099 4.215544 3.305403 1.105708 4.893236 4.527157 3.931530 3.852398 4.972966 3.538281 1.765081 1.791712 0.000000 6.816451 5.831276 8.110848 3.460171 3.956394 4.672407 2.176506 3.438511 5.473626 1.095587 2.183370 5.086036 6.846724 2.503499 4.343765 5.982360 5.928299 5.969220 0.000000 7.984033 6.308388 8.689180 3.941983 3.462715 5.426865 3.434294 2.178959 4.713368 2.182626 1.095864 6.273621 7.551376 4.342033 2.501283 5.368444 4.687116 5.428352 2.523846 0.000000 2.525493 3.412818 4.900606 2.919111 4.180645 2.234412 3.003020 5.147971 4.904566 4.267537 5.200071 1.087195 3.570737 2.554290 6.133443 5.209416 5.892628 4.549746 4.773322 6.208631 0.000000 2.942861 3.304637 1.014868 5.755728 6.371429 4.367415 6.756830 7.764507 5.900379 8.086531 8.530151 4.354076 2.098746 6.633443 8.385521 5.265000 6.855739 5.507952 8.894018 9.607706 5.322844 0.000000 3.745074 2.622439 1.017292 5.114780 5.425508 3.997511 6.262911 6.756254 4.782478 7.447873 7.661155 4.538863 2.061238 6.382491 7.243203 3.940619 5.640320 4.622965 8.346995 8.687455 5.618450 1.758909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10N2S</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="2.909222"
                                 y3="-1.130512"
                                 z3="0.439107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.224504"
                                 y3="0.763087"
                                 z3="-0.455213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.529444"
                                 y3="1.337802"
                                 z3="-0.754864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.061365"
                                 y3="-0.231817"
                                 z3="-0.03753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.80052"
                                 y3="0.961873"
                                 z3="0.245099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.421444"
                                 y3="-0.290212"
                                 z3="0.043287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.762208"
                                 y3="-1.415948"
                                 z3="-0.398255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.214521"
                                 y3="0.914248"
                                 z3="0.149506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.126944"
                                 y3="2.255656"
                                 z3="0.666109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.169543"
                                 y3="-1.444078"
                                 z3="-0.477162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.902381"
                                 y3="-0.267626"
                                 z3="-0.205128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.12358"
                                 y3="-1.370922"
                                 z3="0.559598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.515069"
                                 y3="0.505053"
                                 z3="-0.340071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.185254"
                                 y3="-2.313906"
                                 z3="-0.64699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.784609"
                                 y3="1.825651"
                                 z3="0.367138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.495219"
                                 y3="2.655375"
                                 z3="-0.145394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.878556"
                                 y3="3.014044"
                                 z3="0.945984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.453509"
                                 y3="2.097584"
                                 z3="1.528715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.68553"
                                 y3="-2.367595"
                                 z3="-0.762094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.99633"
                                 y3="-0.267755"
                                 z3="-0.269883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.734516"
                                 y3="-2.266731"
                                 z3="1.037247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.507471"
                                 y3="1.091299"
                                 z3="-0.642368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.276158"
                                 y3="2.216646"
                                 z3="-1.200244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C10H10N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5751038 0.4132968 0.3457800</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= 26408 LenC2= 4868 LenP2D= 16533.</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= 158 RedAO= T EigKep= 7.30D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-893.608114117526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.454307261740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153806855786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.733638197990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279330936249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.746341602502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012703404512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.872096520696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125754918194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.879373931832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007277411136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881145623005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001771691173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881351187891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205564886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881385017330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033829439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881387541757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002524426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435736215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048194459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435810597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435823932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435901363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435913066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435913516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435913578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-893.881435913564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-893.881435914</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.903252015895e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.723189473879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.126853240148e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   939524096 MDV=   860532812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532812 LenY=   860507407</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523704 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=80912349.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.31D+02 9.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 9.61D+01 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 4.97D-01 8.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 3.92D-04 2.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.04D-07 3.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.05D-11 3.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.62D-15 5.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 341 with 72 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 138.75 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">205.761 2.428 140.174 3.123 -4.008 70.311</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.587 -12.766 306.773 14.955 -23.193 121.035</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">PT954.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 06:46:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-88.11582 -14.03324 -13.99329 -10.00108 -9.94073 -9.92156 -9.91164 -9.91015 -9.89918 -9.89876 -9.89778 -9.89542 -9.87578 -7.71721 -5.73914 -5.73508 -5.72816 -0.90052 -0.83562 -0.77265 -0.72562 -0.69825 -0.68704 -0.64076 -0.60643 -0.55841 -0.54971 -0.52524 -0.51165 -0.48000 -0.45207 -0.44269 -0.40887 -0.40018 -0.37904 -0.37406 -0.36230 -0.35725 -0.35474 -0.33389 -0.32891 -0.30719 -0.29438 -0.29156 -0.28183 -0.24703 -0.22559 -0.21760 -0.20916 -0.17775</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.05373 -0.02805 -0.02403 -0.01630 0.02762 0.03446 0.07003 0.10643 0.10667 0.11490 0.12153 0.12693 0.14138 0.14779 0.15581 0.17223 0.18226 0.18475 0.19656 0.21718 0.22124 0.23931 0.24480 0.25197 0.26359 0.27175 0.28667 0.29275 0.29790 0.30461 0.31960 0.34151 0.35327 0.35880 0.35995 0.36890 0.38072 0.38151 0.38690 0.38999 0.40221 0.40845 0.42410 0.43008 0.43675 0.43791 0.44934 0.46693 0.46978 0.49095 0.51443 0.51861 0.52895 0.55054 0.56771 0.57573 0.58129 0.62118 0.62548 0.64070 0.64324 0.65848 0.68141 0.70234 0.73584 0.76393 0.76863 0.80298 0.83059 0.86942 0.89183 0.91042 0.92122 0.94966 0.97091 0.98877 1.01091 1.02999 1.08140 1.10131 1.12435 1.14614 1.18009 1.20328 1.22796 1.24558 1.31267 1.32564 1.34212 1.46202 1.48102 5.09143 5.11334 5.19752 7.38765 22.29925 22.44144 22.50838 22.58375 22.59890 22.64991 22.66326 22.69870 22.71308 22.79518 31.44496 31.54959 191.63802</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N N C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.227913 -0.062606 -0.567414 0.248462 0.311551 0.312940 -0.387864 -0.416251 -0.808260 -0.249370 -0.231454 -0.726331 -0.216554 0.244154 0.227726 0.259584 0.212782 0.227971 0.226082 0.225444 0.280278 0.327900 0.333317</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.227913 -0.062606 0.093803 0.248462 0.311551 0.312940 -0.143710 -0.188525 -0.107923 -0.023288 -0.006011 -0.446052 -0.216554</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">8.60141429e-01 3.57374168e-01 -8.95229682e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05760628e+02 2.42847672e+00 1.40174210e+02 3.12277603e+00 -4.00761434e+00 7.03114634e+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">-8.4906 -6.1824 -0.0013 0.0012 0.0017 2.6508 40.8308 82.6696 102.8631</array>
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               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000109049 0.000018906 0.000009774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000049762 0.000013046 -0.000020993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000136315 -0.000066933 0.000030147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000069368 -0.000029449 0.000019990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000048538 -0.000069453 -0.000009687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000045251 0.000064668 -0.000017983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000039443 -0.000032722 0.000057185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003394 0.000085359 -0.000039359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000336713 -0.000004676 0.000005547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000076354 -0.000033105 0.000048589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000812 -0.000024324 0.000004303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000012497 0.000021011 0.000006884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000012389 0.000013062 0.000011011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000009107 -0.000017675 -0.000005037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004360 -0.000036313 0.000007244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000017356 -0.000002103 -0.000011314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000004598 -0.000006514 0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000096987 0.000035275 -0.000044414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000020096 -0.000003984 -0.000008517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000014639 0.000017981 0.000024326</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.599263"
                        y3="-0.306383"
                        z3="0.609955"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.937728"
                        y3="-0.548619"
                        z3="1.063538"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.745975"
                        y3="0.233794"
                        z3="-0.163064"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.420608"
                        y3="-0.961327"
                        z3="0.246425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7296"
                        y3="0.30103"
                        z3="-0.326839"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.507001"
                        y3="1.403651"
                        z3="-0.438278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.833279"
                        y3="-0.927658"
                        z3="0.364874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.681553"
                        y3="-2.257184"
                        z3="0.528174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.912183"
                        y3="1.412278"
                        z3="-0.324266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.581317"
                        y3="0.237627"
                        z3="0.085063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36065"
                        y3="0.982894"
                        z3="-1.358509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.871023"
                        y3="-0.094348"
                        z3="0.321744"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.978031"
                        y3="2.322306"
                        z3="-0.716374"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.354123"
                        y3="-1.84134"
                        z3="0.676204"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01496"
                        y3="-2.151042"
                        z3="1.400972"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.393317"
                        y3="-3.079935"
                        z3="0.714925"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.032371"
                        y3="-2.543783"
                        z3="-0.319773"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.475102"
                        y3="2.32776"
                        z3="-0.537166"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.672301"
                        y3="0.227562"
                        z3="0.187874"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91355"
                        y3="1.483355"
                        z3="-2.213865"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.898196"
                        y3="-0.357573"
                        z3="0.797156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.742111"
                        y3="-1.077123"
                        z3="1.910474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10N2S/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-6H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,8,7,12,5,4,6,13,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:23SN2NC3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s5;s7;s8s10;s1s6;s1s2s3;s7;s8;s9;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
