<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.84783"
                        y3="1.27889"
                        z3="-0.08119"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.11875"
                        y3="-0.79632"
                        z3="0.1720"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.14944"
                        y3="1.05844"
                        z3="-0.00786"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.47868"
                        y3="-0.98316"
                        z3="0.01143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.8671"
                        y3="-0.23225"
                        z3="-0.06767"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.88533"
                        y3="-1.42152"
                        z3="-0.01255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.30609"
                        y3="0.30046"
                        z3="-0.01732"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19347"
                        y3="0.5605"
                        z3="0.03859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22147"
                        y3="1.52233"
                        z3="0.03913"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.50745"
                        y3="-0.81499"
                        z3="0.08231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.85451"
                        y3="-0.24285"
                        z3="0.12595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55997"
                        y3="1.12338"
                        z3="0.08295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83449"
                        y3="-1.21766"
                        z3="0.12593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.24791"
                        y3="0.10789"
                        z3="0.17628"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.49535"
                        y3="-0.25658"
                        z3="-0.97503"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.5398"
                        y3="-0.21068"
                        z3="0.8073"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.06551"
                        y3="-2.04484"
                        z3="0.89368"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.02075"
                        y3="-2.09073"
                        z3="-0.89349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25337"
                        y3="2.0741"
                        z3="-0.03672"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98951"
                        y3="2.58539"
                        z3="0.0056"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.28384"
                        y3="-1.57266"
                        z3="0.08235"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34316"
                        y3="1.87456"
                        z3="0.08291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.10385"
                        y3="-2.27251"
                        z3="0.16018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.09376"
                        y3="-0.59115"
                        z3="0.21573"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.22447"
                        y3="0.74308"
                        z3="1.06616"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.26952"
                        y3="0.69536"
                        z3="-0.74585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</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/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/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-12211.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=000291787.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">000291787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 7 11 14 7 8 19 6 7 6 15 16 17 18 9 10 12 20 13 21 12 13 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8228 1.8271 1.3809 1.4466 1.3829 1.433 1.0214 1.4736 1.2955 1.5431 1.1039 1.1039 1.1146 1.1146 1.4078 1.4116 1.3974 1.0886 1.3875 1.0955 1.3983 1.4109 1.0852 1.0892 1.098 1.0936 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 11 7 7 8 6 1 1 1 6 6 15 4 4 4 5 5 17 1 1 3 3 3 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 14 8 19 19 7 6 15 16 15 16 16 5 17 18 17 18 18 3 4 4 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">91.5836 117.6589 126.4111 117.3693 116.2195 114.934 106.4644 109.2941 109.2955 111.9903 111.9906 107.7652 112.2493 107.9061 107.9067 110.9279 110.9288 106.6919 114.3609 114.7687 130.8703 116.5464 123.2336 120.22 120.2919 120.7693 118.9388 119.7706 120.8816 119.3478 125.8397 112.6416 121.5187 118.7962 119.5819 121.622 119.4027 121.2365 119.3608 101.7398 110.41 110.409 110.9192 110.9204 111.9971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">7 7 7 5 5 14 14 11 11 11 8 8 19 19 7 7 19 19 7 7 7 6 6 1 1 1 15 15 15 16 16 16 3 3 10 10 3 3 9 9 8 8 20 20 8 8 21 21 2 2 13 13 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 7 7 11 11 14 14 14 7 7 7 7 8 8 8 8 6 6 6 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 15 16 3 4 12 13 24 25 26 1 4 1 4 9 10 9 10 5 17 18 1 3 4 17 18 4 17 18 4 17 18 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-0.007 -121.1488 121.1359 -179.9959 0.0043 -0.0165 179.986 -179.9991 62.1977 -62.1951 -179.9973 0.0024 -0.005 179.9947 179.9794 -0.0228 -0.013 179.9848 -0.0061 -122.537 122.5263 0.0004 -179.9993 0.0086 120.8125 -120.7966 119.41 -119.7861 -1.3952 -119.3947 1.4091 119.8001 179.9969 -0.0024 -0.001 179.9998 -179.9975 0.0021 0.0002 179.9998 0.001 -179.9985 -179.9998 0.0007 0.0006 179.9996 -179.999 0.0 -179.9975 0.002 -0.0002 179.9993 179.997 -0.002 -0.0006 -179.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 31704 LenC2= 5578 LenP2D= 18435.</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= 172 RedAO= T EigKep= 5.15D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 5 out of a maximum of 138</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="72">0.00271 0.01075 0.01255 0.01332 0.01587 0.01749 0.01871 0.01918 0.01945 0.01971 0.02013 0.02051 0.02053 0.02090 0.02106 0.02117 0.02153 0.04088 0.04473 0.04798 0.06129 0.09946 0.10445 0.10588 0.10767 0.11281 0.12523 0.14473 0.15880 0.16000 0.16000 0.16000 0.16005 0.16076 0.16422 0.16860 0.22003 0.22155 0.22588 0.23146 0.23943 0.24160 0.24579 0.24948 0.25643 0.27445 0.28557 0.32075 0.32122 0.33245 0.33255 0.33413 0.33904 0.34241 0.34402 0.34438 0.34899 0.34971 0.35518 0.36375 0.39785 0.40966 0.41436 0.44090 0.44360 0.44637 0.45399 0.45819 0.49169 0.51161 0.53899 0.65965</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38188744D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00228254 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.57425 3.58285 2.66012 2.76411 2.61015 2.69301 1.92903 2.78003 2.45481 2.99061 2.07914 2.07913 2.09052 2.09049 2.67856 2.68783 2.66587 2.07477 2.65573 2.06333 2.67739 2.67572 2.06708 2.06825 2.07874 2.09411 2.09412 1.54037 2.04625 2.24242 2.02425 2.01652 2.00334 1.87223 1.88339 1.88323 1.95215 1.95198 1.91771 1.96388 1.89824 1.89830 1.91345 1.91402 1.87368 2.00447 2.04494 2.23378 2.05371 2.14908 2.08039 2.11255 2.09321 2.07743 2.08960 2.07658 2.11700 2.17790 2.01758 2.08770 2.08522 2.07919 2.11878 2.11090 2.10421 2.06807 1.83670 1.94468 1.94478 1.91326 1.91340 1.90971 -0.00303 -2.10911 2.10276 -3.13905 0.00215 0.00107 -3.14015 3.14139 1.06911 -1.06930 3.13943 -0.00172 -0.00012 -3.14127 -3.13838 0.00325 0.00117 -3.14039 -0.00227 -2.12577 2.12199 -0.00030 3.14084 0.00363 2.11846 -2.11167 2.06559 -2.10277 -0.04971 -2.05802 0.05681 2.10987 3.14125 -0.00043 -0.00037 3.14113 -3.14126 0.00004 0.00037 -3.14152 0.00001 -3.14148 -3.14150 0.00020 0.00001 3.14114 -3.14128 -0.00015 -3.14083 0.00065 0.00037 -3.14133 3.14086 -0.00029 -0.00038 -3.14153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00006 0.00003 -0.00032 -0.00003 -0.00018 -0.00002 -0.00006 -0.00019 -0.00038 -0.00012 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00010 0.00022 0.00001 0.00011 0.00005 -0.00011 0.00024 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00019 -0.00058 0.00030 0.00029 0.00014 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00008 -0.00005 0.00002 0.00002 0.00005 0.00006 -0.00011 0.00006 -0.00003 -0.00003 0.00020 -0.00036 0.00016 -0.00009 0.00003 0.00006 -0.00001 0.00009 -0.00008 -0.00016 0.00005 0.00011 -0.00003 0.00008 -0.00005 -0.00013 0.00010 0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00004 0.00007 0.00001 -0.00003 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00032 -0.00022 -0.00005 0.00002 0.00000 -0.00018 0.00002 0.00031 0.00011 0.00008 0.00006 0.00005 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00006 -0.00002 0.00002 0.00015 0.00001 0.00004 0.00006 0.00000 0.00007 0.00007 0.00000 -0.00011 -0.00031 0.00028 0.00003 -0.00033 0.00008 0.00022 0.00022 -0.00014 -0.00014 -0.00020 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00025 0.00025 -0.00050 0.00016 -0.00030 0.00013 -0.00013 0.00011 0.00002 -0.00003 -0.00001 0.00003 0.00006 -0.00002 -0.00004 0.00007 -0.00009 0.00002 -0.00001 0.00003 -0.00002 -0.00015 0.00001 0.00000 0.00004 0.00005 0.00005 0.00011 0.00011 0.00011 -0.00008 -0.00005 0.00001 0.00000 0.00003 0.00007 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00006 -0.00006 -0.00002 -0.00002 0.00013 0.00013 0.00012 -0.00003 -0.00001 -0.00016 -0.00014 -0.00018 0.00008 0.00009 0.00006 -0.00039 -0.00038 -0.00042 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00033 0.00045 -0.00054 -0.00014 -0.00026 0.00043 -0.00019 -0.00109 -0.00070 -0.00067 -0.00007 -0.00007 0.00013 0.00016 -0.00003 -0.00020 0.00043 -0.00010 0.00024 0.00005 -0.00059 0.00047 0.00004 -0.00022 -0.00001 -0.00018 -0.00018 -0.00008 -0.00051 -0.00149 0.00051 0.00098 0.00104 -0.00003 0.00003 0.00002 0.00030 0.00036 -0.00068 -0.00017 0.00026 0.00021 0.00036 0.00046 -0.00118 -0.00035 -0.00077 0.00111 0.00025 -0.00047 0.00022 -0.00008 -0.00015 0.00023 0.00004 0.00052 -0.00056 -0.00073 0.00020 0.00053 -0.00024 0.00060 -0.00036 -0.00048 0.00038 0.00010 0.00000 0.00011 0.00010 -0.00024 -0.00026 0.00026 -0.00150 -0.00185 -0.00108 0.00077 0.00092 -0.00003 0.00001 -0.00013 0.00010 -0.00039 0.00008 -0.00009 0.00019 0.00002 0.00016 0.00019 0.00005 0.00008 -0.00136 -0.00189 -0.00074 0.00010 0.00028 0.00192 0.00239 0.00144 0.00211 0.00258 0.00163 0.00171 0.00218 0.00123 0.00005 0.00008 0.00002 0.00005 -0.00005 -0.00006 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00001 0.00022 -0.00059 -0.00012 -0.00026 0.00025 -0.00016 -0.00078 -0.00059 -0.00059 -0.00002 -0.00002 0.00011 0.00014 -0.00006 -0.00020 0.00042 -0.00005 0.00022 0.00007 -0.00043 0.00049 0.00008 -0.00016 -0.00001 -0.00011 -0.00011 -0.00008 -0.00061 -0.00180 0.00079 0.00101 0.00070 0.00005 0.00025 0.00024 0.00016 0.00021 -0.00088 -0.00016 0.00027 0.00024 0.00035 0.00044 -0.00120 -0.00010 -0.00052 0.00062 0.00041 -0.00077 0.00036 -0.00021 -0.00004 0.00025 0.00002 0.00051 -0.00053 -0.00067 0.00018 0.00049 -0.00018 0.00052 -0.00034 -0.00048 0.00040 0.00008 -0.00015 0.00011 0.00010 -0.00019 -0.00021 0.00031 -0.00139 -0.00174 -0.00097 0.00069 0.00087 -0.00001 0.00001 -0.00010 0.00017 -0.00039 0.00013 -0.00007 0.00020 0.00000 0.00010 0.00013 0.00003 0.00006 -0.00124 -0.00176 -0.00062 0.00007 0.00027 0.00176 0.00225 0.00126 0.00219 0.00267 0.00168 0.00132 0.00180 0.00081 0.00006 0.00007 0.00002 0.00003 -0.00006 -0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.57425 3.58307 2.65953 2.76399 2.60988 2.69326 1.92887 2.77924 2.45422 2.99002 2.07912 2.07911 2.09063 2.09064 2.67850 2.68763 2.66629 2.07472 2.65594 2.06340 2.67696 2.67620 2.06717 2.06809 2.07873 2.09400 2.09401 1.54029 2.04564 2.24062 2.02504 2.01752 2.00405 1.87228 1.88364 1.88347 1.95231 1.95219 1.91683 1.96372 1.89851 1.89854 1.91380 1.91445 1.87249 2.00437 2.04443 2.23439 2.05413 2.14831 2.08075 2.11234 2.09317 2.07767 2.08962 2.07709 2.11648 2.17723 2.01776 2.08819 2.08505 2.07970 2.11844 2.11042 2.10461 2.06815 1.83654 1.94479 1.94488 1.91307 1.91319 1.91003 -0.00441 -2.11085 2.10178 -3.13836 0.00301 0.00105 -3.14014 3.14130 1.06928 -1.06969 3.13955 -0.00179 0.00008 -3.14127 -3.13828 0.00338 0.00120 -3.14032 -0.00350 -2.12753 2.12137 -0.00023 3.14111 0.00540 2.12071 -2.11041 2.06778 -2.10009 -0.04803 -2.05670 0.05861 2.11068 3.14130 -0.00037 -0.00035 3.14116 -3.14131 -0.00002 0.00035 -3.14155 -0.00001 -3.14147 -3.14152 0.00021 0.00002 3.14113 -3.14127 -0.00015 -3.14081 0.00065 0.00037 -3.14136 3.14084 -0.00029 -0.00037 -3.14150</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">0.000584 0.000105 0.007289 0.002283</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">-2.197828e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 7 11 14 7 8 19 6 7 6 15 16 17 18 9 10 12 20 13 21 12 13 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8914 1.896 1.4077 1.4627 1.3812 1.4251 1.0208 1.4711 1.299 1.5826 1.1002 1.1002 1.1063 1.1062 1.4174 1.4223 1.4107 1.0979 1.4053 1.0919 1.4168 1.4159 1.0939 1.0945 1.1 1.1082 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-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="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 11 7 7 8 6 1 1 1 6 6 15 4 4 4 5 5 17 1 1 3 3 3 9 8 8 12 8 8 13 2 2 12 9 9 11 10 10 11 2 2 2 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 14 8 19 19 7 6 15 16 15 16 16 5 17 18 17 18 18 3 4 4 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">88.2565 117.2415 128.481 115.981 115.5379 114.7832 107.2709 107.9106 107.9009 111.8502 111.8401 109.8766 112.5223 108.761 108.7644 109.6327 109.6651 107.3541 114.8475 117.1666 127.9859 117.6691 123.1332 119.1977 121.0403 119.932 119.0277 119.7254 118.9793 121.2954 124.7846 115.599 119.6165 119.4745 119.1287 121.3969 120.9458 120.5624 118.4918 105.235 111.4217 111.4277 109.622 109.6296 109.4184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 7 7 5 5 14 14 11 11 11 8 8 19 19 7 7 19 19 7 7 7 6 6 1 1 1 15 15 15 16 16 16 3 3 10 10 3 3 9 9 8 8 20 20 8 8 21 21 2 2 13 13 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 5 5 7 7 11 11 14 14 14 7 7 7 7 8 8 8 8 6 6 6 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">6 15 16 3 4 12 13 24 25 26 1 4 1 4 9 10 9 10 5 17 18 1 3 4 17 18 4 17 18 4 17 18 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-0.1734 -120.8431 120.4791 -179.8543 0.1231 0.0611 -179.9175 179.9885 61.2558 -61.2665 179.8758 -0.0988 -0.007 -179.9816 -179.8159 0.186 0.0673 -179.9308 -0.1299 -121.7975 121.5811 -0.0172 179.9569 0.2082 121.379 -120.9896 118.3497 -120.4796 -2.8481 -117.9158 3.2549 120.8864 179.9803 -0.0249 -0.0215 179.9733 -179.9809 0.0022 0.021 -179.9959 0.0003 -179.9938 -179.9945 0.0114 0.0005 179.9743 -179.9822 -0.0084 -179.9565 0.0375 0.0213 -179.9848 179.9579 -0.0164 -0.0218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.847834"
                                 y3="1.278891"
                                 z3="-0.081189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.118751"
                                 y3="-0.79632"
                                 z3="0.171999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.149436"
                                 y3="1.058435"
                                 z3="-0.007859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.478682"
                                 y3="-0.983155"
                                 z3="0.011427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.867098"
                                 y3="-0.232246"
                                 z3="-0.067668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.885325"
                                 y3="-1.421521"
                                 z3="-0.012553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.306092"
                                 y3="0.300462"
                                 z3="-0.017322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.193471"
                                 y3="0.560504"
                                 z3="0.038586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.221467"
                                 y3="1.522327"
                                 z3="0.039129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.507452"
                                 y3="-0.814988"
                                 z3="0.082314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.854512"
                                 y3="-0.242845"
                                 z3="0.125951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.559966"
                                 y3="1.123375"
                                 z3="0.08295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.834487"
                                 y3="-1.217659"
                                 z3="0.125929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.24791"
                                 y3="0.107892"
                                 z3="0.176278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.49535"
                                 y3="-0.256583"
                                 z3="-0.975028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.539803"
                                 y3="-0.210679"
                                 z3="0.807302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.065507"
                                 y3="-2.04484"
                                 z3="0.89368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.020748"
                                 y3="-2.090731"
                                 z3="-0.893491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.253374"
                                 y3="2.074096"
                                 z3="-0.036719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.989506"
                                 y3="2.585393"
                                 z3="0.005597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.283841"
                                 y3="-1.572658"
                                 z3="0.082351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.34316"
                                 y3="1.874559"
                                 z3="0.082908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.103852"
                                 y3="-2.272507"
                                 z3="0.160183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.093763"
                                 y3="-0.591149"
                                 z3="0.215732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.224468"
                                 y3="0.743083"
                                 z3="1.066164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.269524"
                                 y3="0.695364"
                                 z3="-0.745852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.18479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 8.236327 0.000000 2.708381 5.588046 0.000000 2.645753 6.602031 2.436259 0.000000 1.822805 9.006725 3.935790 2.504925 0.000000 2.701544 8.030577 3.692600 1.473562 1.543143 0.000000 1.827121 6.520535 1.382919 1.295487 2.616307 2.336498 0.000000 4.106406 4.155309 1.433001 3.086101 5.123388 4.535153 2.513675 0.000000 5.076569 3.713224 2.416316 4.468703 6.337236 5.894763 3.733606 1.407792 0.000000 4.835243 3.612461 2.502623 2.991705 5.408130 4.435467 3.028231 1.411550 2.444325 0.000000 6.876048 1.380853 4.212224 5.385549 7.724044 6.843527 5.191102 2.781032 2.406285 2.416183 0.000000 6.411788 2.474463 3.711082 5.461736 7.551270 6.930180 4.936169 2.432918 1.397377 2.823130 1.398272 0.000000 6.210027 2.323254 3.755303 4.321057 6.776412 5.725119 4.412438 2.421245 2.809066 1.387468 1.410926 2.451246 0.000000 9.174426 1.446588 6.470199 7.804985 10.123665 9.262329 7.558936 5.076531 4.269857 4.830370 2.419484 2.874884 3.662114 0.000000 2.423002 9.697315 4.642376 3.255962 1.103900 2.208080 3.376221 5.835900 7.022013 6.120737 8.422146 8.240857 7.474108 10.810920 0.000000 2.423013 9.697126 4.642247 3.255856 1.103888 2.208076 3.376116 5.835759 7.021978 6.120465 8.421983 8.240791 7.473850 10.810848 1.783475 0.000000 3.470582 8.310337 4.352764 2.103226 2.202779 1.114563 3.070164 5.065362 6.434830 4.804457 7.191888 7.388624 6.006963 9.585857 2.955399 2.354816 0.000000 3.470459 8.310368 4.352703 2.103228 2.202784 1.114555 3.070101 5.065319 6.434655 4.804613 7.191880 7.388485 6.007100 9.585738 2.354824 2.955473 1.788320 0.000000 2.713955 6.094471 1.021373 3.294007 4.287094 4.375739 2.062612 2.095231 2.536738 3.385481 4.719047 3.931889 4.516303 6.795441 4.930198 4.930116 5.073398 5.073283 0.000000 5.011421 4.610406 2.628090 4.976233 6.499559 6.310283 4.010287 2.175991 1.088595 3.435237 3.389935 2.147050 3.897650 4.929619 7.147854 7.147911 6.912373 6.912101 2.300810 0.000000 4.567288 4.471415 2.771289 2.273735 4.777599 3.605903 2.758263 2.186349 3.441911 1.095540 3.408748 3.918652 2.148310 5.782157 5.478132 5.477744 3.896435 3.896812 3.775313 4.349332 0.000000 7.217489 2.782638 4.567025 6.485791 8.477596 7.945077 5.865311 3.413099 2.151178 3.908312 2.173483 1.085205 3.440895 2.599597 9.153155 9.153141 8.420652 8.420453 4.602418 2.459868 5.003843 0.000000 6.934930 2.497816 4.659109 4.762791 7.266961 6.051798 5.108746 3.419107 3.897951 2.163081 2.164299 3.427247 1.089236 3.943559 7.943584 7.943259 6.216980 6.217234 5.495698 4.986467 2.489362 4.328974 0.000000 10.120304 1.986122 7.432029 8.583835 10.970397 10.016178 8.450257 6.014244 5.313872 5.592385 3.259160 3.930006 4.306044 1.098036 11.654930 11.654809 10.285115 10.285060 7.819698 6.015648 6.454067 3.696373 4.330062 0.000000 9.160250 2.095687 6.471447 7.964351 10.201791 9.425363 7.620970 5.138111 4.205477 5.064167 2.733632 2.865467 4.027471 1.093579 10.958115 10.809542 9.700820 9.866345 6.704505 4.738545 6.055742 2.405483 4.433151 1.805293 0.000000 9.160158 2.095674 6.471437 7.964019 10.201544 9.424977 7.620805 5.138078 4.205571 5.064025 2.733598 2.865626 4.027299 1.093579 10.809313 10.957863 9.866083 9.700169 6.704623 4.738717 6.055552 2.405872 4.432904 1.805306 1.813204 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2615714 0.2360745 0.2146455</array>
                  </module>
               </module>
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">0.74102 1.22738 0.97720 1.00836 1.07460 0.83433 1.78936 1.79651 1.81141 0.21199 0.21108 0.20922 0.58813 0.67710 0.86153 0.31151 0.54337 0.95693 1.13229 0.85938 0.94365 0.89231 0.96796 1.16632 1.31555 0.14038 0.36316 0.47919 1.15905 0.83126 0.81509 0.73946 0.95404 0.98053 1.20296 0.07147 0.16169 0.47707 1.15965 0.83050 0.87146 0.72088 1.00054 0.99157 0.95587 0.13394 0.08769 0.30252 1.17429 0.81421 0.72174 0.76922 0.91025 0.80220 0.96219 0.15620 0.09046 0.30493 1.17436 0.81421 0.73939 0.61164 0.77127 0.89895 0.95953 0.09741 0.09787 0.23069 1.17445 0.81423 0.77533 0.42464 0.85493 0.88309 0.82096 0.11118 0.10196 0.22405 1.17436 0.81410 0.76288 0.30554 0.81143 0.94165 0.83135 -0.09217 -0.22086 0.19968 1.17430 0.81408 0.74449 0.55732 0.91785 0.92598 0.80021 0.11938 0.15077 0.26280 1.17432 0.81406 0.75176 0.53603 0.95653 0.91872 0.76558 0.05456 0.09442 0.23511 1.17442 0.81403 0.77691 0.28891 0.79030 0.94236 0.82294 -0.06191 -0.07814 0.20124 1.17427 0.81414 0.74594 0.50434 0.93334 0.91491 0.81178 0.07563 0.08821 0.28242 1.17433 0.81405 0.74938 0.55564 0.92052 0.93857 0.77959 0.03648 0.16383 0.24680 1.17432 0.81428 0.75118 0.67889 0.79350 0.88856 0.97143 0.12508 0.16108 0.18311 0.51103 0.21274 0.51103 0.21272 0.50987 0.25831 0.50987 0.25830 0.49449 0.18735 0.51979 0.25712 0.50408 0.18052 0.51924 0.23571 0.51349 0.23135 0.51435 0.24227 0.51738 0.26224 0.51738 0.26224</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2334 1.6363 -0.0373</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6533</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.6976 -85.1108 -93.9969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3493 0.3716 0.1564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2375 -3.1757 -12.0618 12.3493 0.3716 0.1564</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.0659 -22.0831 -10.6385 33.2923 -22.3781 -1.3137 24.7642 -13.9908 -3.4161 0.1618</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4715.6456 -637.3992 -126.3930 317.0147 -48.7541 69.3959 5.9979 -68.4316 8.4579 -1088.8203 -966.6765 -144.6281 8.4119 -22.1576 32.5427</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.916003"
                                 y3="1.373676"
                                 z3="-0.087052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.187707"
                                 y3="-0.826185"
                                 z3="0.174909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.162153"
                                 y3="1.035888"
                                 z3="-0.012867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.493991"
                                 y3="-0.971503"
                                 z3="0.008776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.92178"
                                 y3="-0.227984"
                                 z3="-0.063989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.89214"
                                 y3="-1.428646"
                                 z3="-0.011506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.342296"
                                 y3="0.31827"
                                 z3="-0.021988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.17449"
                                 y3="0.543933"
                                 z3="0.034183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.225968"
                                 y3="1.494459"
                                 z3="0.037589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.491786"
                                 y3="-0.841893"
                                 z3="0.077199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.884647"
                                 y3="-0.295865"
                                 z3="0.126452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.575528"
                                 y3="1.086142"
                                 z3="0.083289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.836473"
                                 y3="-1.247794"
                                 z3="0.122704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.298178"
                                 y3="0.125818"
                                 z3="0.182199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.536081"
                                 y3="-0.254934"
                                 z3="-0.976359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.571299"
                                 y3="-0.206687"
                                 z3="0.823802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.079722"
                                 y3="-2.039963"
                                 z3="0.891212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.039503"
                                 y3="-2.084119"
                                 z3="-0.890374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.256369"
                                 y3="2.051915"
                                 z3="-0.041923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994787"
                                 y3="2.567245"
                                 z3="0.004221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.320962"
                                 y3="-1.571005"
                                 z3="0.074357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.362064"
                                 y3="1.846324"
                                 z3="0.084692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.096171"
                                 y3="-2.310468"
                                 z3="0.156543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.207824"
                                 y3="-0.491423"
                                 z3="0.222222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.258132"
                                 y3="0.787577"
                                 z3="1.070159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.307744"
                                 y3="0.743721"
                                 z3="-0.737653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.18479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 8.401079 0.000000 2.775481 5.667767 0.000000 2.744297 6.685343 2.409125 0.000000 1.891411 9.132232 3.966709 2.540132 0.000000 2.803441 8.104421 3.677874 1.471126 1.582561 0.000000 1.895961 6.632457 1.381230 1.299028 2.637024 2.335346 0.000000 4.175560 4.242987 1.425078 3.068874 5.155333 4.520026 2.527507 0.000000 5.144900 3.765122 2.432274 4.463171 6.385290 5.894233 3.757590 1.417433 0.000000 4.936024 3.697245 2.503935 2.989372 5.450093 4.423908 3.063958 1.422336 2.449312 0.000000 7.005840 1.407677 4.262577 5.422184 7.809044 6.872195 5.264991 2.838789 2.442206 2.454863 0.000000 6.500128 2.502901 3.739255 5.471698 7.613031 6.940020 4.978524 2.461988 1.410717 2.838897 1.416814 0.000000 6.325115 2.389306 3.771650 4.340764 6.837312 5.733038 4.464930 2.445467 2.810678 1.405350 1.415928 2.448472 0.000000 9.302192 1.462705 6.527032 7.870964 10.229043 9.322865 7.645624 5.142850 4.298486 4.903966 2.450725 2.888742 3.724748 0.000000 2.463309 9.808353 4.661093 3.276930 1.100233 2.238545 3.382255 5.854059 7.057887 6.147332 8.492734 8.289725 7.519858 10.902678 0.000000 2.463170 9.800155 4.656671 3.273994 1.100228 2.238414 3.378965 5.848164 7.050878 6.141817 8.485121 8.281942 7.513357 10.893472 1.801152 0.000000 3.554819 8.386699 4.334793 2.105906 2.214664 1.106253 3.068199 5.050677 6.432041 4.795485 7.220053 7.397136 6.018263 9.650819 2.965659 2.364371 0.000000 3.552031 8.390721 4.334006 2.105942 2.215076 1.106242 3.066933 5.051653 6.433702 4.797072 7.223270 7.399811 6.021034 9.655387 2.364965 2.968089 1.782587 0.000000 2.745123 6.161854 1.020799 3.267313 4.316673 4.366064 2.045766 2.080182 2.545403 3.382951 4.763238 3.953711 4.525578 6.835361 4.950824 4.946654 5.058214 5.056924 0.000000 5.054582 4.662536 2.645323 4.969339 6.543984 6.312642 4.024264 2.183478 1.097920 3.446818 3.432770 2.167639 3.908580 4.950900 7.181815 7.174950 6.911133 6.912276 2.309848 0.000000 4.649895 4.570882 2.740639 2.255163 4.794827 3.575046 2.768472 2.172568 3.433863 1.091867 3.450308 3.930670 2.182047 5.870738 5.480284 5.476228 3.874977 3.875763 3.743536 4.342952 0.000000 7.295420 2.798594 4.597267 6.499176 8.540898 7.959784 5.906442 3.443748 2.165395 3.932564 2.195141 1.093854 3.449991 2.591946 9.204244 9.195984 8.434090 8.436962 4.624741 2.475925 5.024234 0.000000 7.055388 2.564753 4.673701 4.783749 7.323729 6.055223 5.161601 3.443173 3.904981 2.176479 2.163614 3.431051 1.094470 4.023555 7.984983 7.978799 6.225316 6.228464 5.505388 5.002833 2.529050 4.345868 0.000000 10.298841 2.048213 7.530239 8.717661 11.136399 10.146048 8.591845 6.124413 5.366256 5.728608 3.330303 3.962523 4.437422 1.100020 11.807278 11.797912 10.424928 10.429873 7.890027 6.048035 6.619094 3.685420 4.496546 0.000000 9.265388 2.133427 6.515724 8.019745 10.293117 9.476768 7.692824 5.193845 4.221875 5.134121 2.774502 2.873921 4.092452 1.108153 11.035855 10.877768 9.758203 9.926547 6.728596 4.741261 6.138471 2.384777 4.520020 1.804647 0.000000 9.268097 2.133508 6.516919 8.022856 10.297630 9.480735 7.695212 5.194799 4.222025 5.135328 2.774674 2.873360 4.093418 1.108162 10.892329 11.031545 9.926057 9.766832 6.729263 4.741013 6.140004 2.382782 4.521267 1.804740 1.809024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2011165 0.2307163 0.2096743</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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 31704 LenC2= 5570 LenP2D= 18355.</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= 172 RedAO= T EigKep= 5.25D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26.</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">-969.956047645759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.822277094062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133770551696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.076768260195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254491166132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.159616734243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082848474048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.191357984231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031741249988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.193624563443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002266579212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.193851668008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227104565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.193921842269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070174261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.193927341509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005499240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065301797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137960287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194064863831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000437966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065495075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000631244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065574264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065620611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065623002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065623013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.194065623030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.194065623</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.668863467293e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.127868295706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.266538836286e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 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">9.18148330e-02 6.43782485e-01 -1.46902814e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008852402 0.040955252 -0.001270988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008134595 -0.007444374 0.000408457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004242593 -0.013304981 0.000446028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012185184 -0.011181942 0.000592140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022653530 -0.005507300 -0.000419936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011721411 -0.020871675 0.000822196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366871 -0.000442532 0.000016557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013996101 0.011520224 -0.000614918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003116922 0.000362293 -0.000058154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013460002 -0.011090869 -0.000052065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800999 -0.014995002 0.000299951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004425186 0.004415997 0.000001751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784349 0.004350470 -0.000092402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003702033 -0.013809168 0.000456535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001827928 0.000309543 0.000725829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001894381 0.000268095 -0.000628497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014350 0.002719149 -0.004113524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000164684 0.002910799 0.003964792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856376 -0.001579264 0.000024661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631778 0.005358825 -0.000209100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455883 0.005171396 -0.000186674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004512545 0.003810035 0.000015503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811083 -0.002123960 0.000098246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006543725 0.005361847 0.000019566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767805 0.007564091 0.005394494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003054641 0.007273050 -0.005640448</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040955252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008030005</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202688360093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202742622854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054262761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202737293790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005329063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202744352185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007058394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863603281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119251096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863636642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863625437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863810813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863833215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863833478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863833591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202863833606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-970.202863834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.663416205984e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.105894445392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.255869080767e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   939524096 MDV=   828729798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729798 LenY=   828699773</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-88.087912 -18.786856 -14.044190 -13.986495 -9.993558 -9.957011 -9.948736 -9.948101 -9.937929 -9.934587 -9.910034 -9.907297 -9.898527 -9.895827 -7.689025 -5.712055 -5.707971 -5.698045 -0.961807 -0.899809 -0.838922 -0.769050 -0.710541 -0.692618 -0.676711 -0.657865 -0.626719 -0.573663 -0.557696 -0.548769 -0.511157 -0.486335 -0.465617 -0.431106 -0.430397 -0.414265 -0.408894 -0.400940 -0.388619 -0.377093 -0.370297 -0.370090 -0.357597 -0.344886 -0.340340 -0.325513 -0.311857 -0.301764 -0.280590 -0.276674 -0.230462 -0.224052 -0.216432 -0.192843 -0.169247 -0.036602 -0.030105 -0.029354 0.016610 0.026560 0.046757 0.068371 0.092339 0.094493 0.095770 0.106250 0.113160 0.135361 0.135589 0.147140 0.162701 0.163546 0.170147 0.176813 0.188734 0.196014 0.202115 0.223335 0.233604 0.246678 0.247517 0.250257 0.251956 0.273313 0.281677 0.285912 0.289054 0.300157 0.301462 0.312538 0.314432 0.328424 0.335373 0.344180 0.355055 0.366533 0.370478 0.381360 0.385150 0.393442 0.397778 0.404912 0.412961 0.430148 0.437961 0.444224 0.455462 0.481187 0.494205 0.496979 0.533557 0.552171 0.579972 0.592134 0.601104 0.611375 0.619390 0.629719 0.639174 0.645534 0.655780 0.679562 0.726994 0.762027 0.786837 0.812087 0.835960 0.855511 0.866493 0.884169 0.922394 0.934958 0.940795 0.956045 0.969601 0.991733 1.024353 1.031025 1.039631 1.045757 1.058511 1.067991 1.092256 1.149212 1.159839 1.168062 1.236058 1.248363 1.324943 1.389651 1.422617 1.458231 1.512944 1.792679 5.119484 5.134209 5.197233 7.405337 22.284840 22.431721 22.511069 22.515557 22.549419 22.579892 22.603366 22.630803 22.712591 22.780976 31.495810 31.534611 41.563769 191.654157</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">121.096145 29.116592 22.045360 22.046610 15.956985 15.957151 15.957007 15.958370 15.958697 15.957535 15.954796 15.954999 15.954429 15.954411 18.392574 17.453539 17.459193 17.473362 2.537007 1.895800 1.887792 1.589180 1.877320 1.706221 1.624558 1.766601 1.743245 1.493202 1.673049 1.708849 1.547500 1.309433 1.735406 0.939079 1.554195 1.476712 1.149951 1.328023 1.433857 1.265007 1.179322 1.352083 1.567577 1.097183 1.640295 1.171772 1.481407 1.790319 1.464697 2.069775 1.695021 1.219798 1.945674 1.852793 1.753355 1.396970 1.869900 1.742331 1.971699 2.417295 1.858329 1.510739 1.063073 1.183363 1.315248 1.317366 1.819470 1.254723 1.606136 1.380468 1.320104 1.693900 1.191118 1.554148 1.759524 1.631140 1.625243 1.076333 1.109112 1.343445 1.768687 1.154430 1.596868 1.859051 1.262413 1.517957 1.481905 1.998847 1.594127 1.114639 1.435324 1.635895 1.325217 2.097440 1.163187 1.510467 1.978468 2.371015 1.983340 1.481973 2.187254 1.495286 2.104281 1.812148 2.457524 1.545809 2.389606 2.424648 1.536812 2.206608 3.003750 2.231008 2.225041 2.355288 2.850037 2.296972 3.064473 2.385055 2.117313 2.709522 1.982285 2.499821 2.482596 2.550731 2.778946 2.538246 2.959317 2.780107 2.763441 2.602854 2.719043 2.950839 2.959555 3.052013 2.876427 2.826995 2.851175 2.496983 2.831553 2.496412 2.678625 2.878123 2.743374 2.709568 2.684344 2.885579 2.719849 2.812757 2.724458 2.853949 3.771434 3.416986 3.483733 5.385511 13.843532 13.888064 13.876222 29.747676 57.409230 57.399681 57.409860 57.391276 57.408682 57.407310 57.380755 57.392146 57.397590 57.382719 80.071302 80.070011 105.841383 495.198909</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.663416205984D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT719.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:37:45.000+02:00</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.168953 -0.260187 -0.392620 -0.054620 -0.705670 -0.395317 -0.184810 0.472039 -0.467177 -0.301087 0.328963 -0.344975 -0.379190 -0.541424 0.276234 0.276244 0.231823 0.231825 0.318164 0.223088 0.315403 0.245047 0.255160 0.243382 0.220371 0.220381</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="50">-9.95701 -9.94874 -9.94810 -9.93793 -9.93459 -9.91003 -9.90730 -9.89853 -9.89583 -7.68903 -5.71205 -5.70797 -5.69804 -0.96181 -0.89981 -0.83892 -0.76905 -0.71054 -0.69262 -0.67671 -0.65787 -0.62672 -0.57366 -0.55770 -0.54877 -0.51116 -0.48633 -0.46562 -0.43111 -0.43040 -0.41426 -0.40889 -0.40094 -0.38862 -0.37709 -0.37030 -0.37009 -0.35760 -0.34489 -0.34034 -0.32551 -0.31186 -0.30176 -0.28059 -0.27667 -0.23046 -0.22405 -0.21643 -0.19284 -0.16925</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.03660 -0.03010 -0.02935 0.01661 0.02656 0.04676 0.06837 0.09234 0.09449 0.09577 0.10625 0.11316 0.13536 0.13559 0.14714 0.16270 0.16355 0.17015 0.17681 0.18873 0.19601 0.20212 0.22333 0.23360 0.24668 0.24752 0.25026 0.25196 0.27331 0.28168 0.28591 0.28905 0.30016 0.30146 0.31254 0.31443 0.32842 0.33537 0.34418 0.35506 0.36653 0.37048 0.38136 0.38515 0.39344 0.39778 0.40491 0.41296 0.43015 0.43796 0.44422 0.45546 0.48119 0.49420 0.49698 0.53356 0.55217 0.57997 0.59213 0.60110 0.61137 0.61939 0.62972 0.63917 0.64553 0.65578 0.67956 0.72699 0.76203 0.78684 0.81209 0.83596 0.85551 0.86649 0.88417 0.92239 0.93496 0.94080 0.95605 0.96960 0.99173 1.02435 1.03102 1.03963 1.04576 1.05851 1.06799 1.09226 1.14921 1.15984 1.16806 1.23606 1.24836 1.32494 1.38965 1.42262 1.45823 1.51294 1.79268 5.11948 5.13421 5.19723 7.40534 22.28484 22.43172 22.51107 22.51556 22.54942 22.57989 22.60337 22.63080 22.71259 22.78098 31.49581 31.53461 41.56377 191.65416</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-88.08791 -18.78686 -14.04419 -13.98650 -9.99356 -9.95701 -9.94874 -9.94810 -9.93793 -9.93459 -9.91003 -9.90730 -9.89853 -9.89583 -7.68903 -5.71205 -5.70797 -5.69804 -0.96181 -0.89981 -0.83892 -0.76905 -0.71054 -0.69262 -0.67671 -0.65787 -0.62672 -0.57366 -0.55770 -0.54877 -0.51116 -0.48633 -0.46562 -0.43111 -0.43040 -0.41426 -0.40889 -0.40094 -0.38862 -0.37709 -0.37030 -0.37009 -0.35760 -0.34489 -0.34034 -0.32551 -0.31186 -0.30176 -0.28059 -0.27667 -0.23046 -0.22405 -0.21643 -0.19284 -0.16925 -0.03660 -0.03010 -0.02935 0.01661 0.02656 0.04676 0.06837 0.09234 0.09449 0.09577 0.10625 0.11316 0.13536 0.13559 0.14714 0.16270 0.16355 0.17015 0.17681 0.18873 0.19601 0.20212 0.22333 0.23360 0.24668 0.24752 0.25026 0.25196 0.27331 0.28168 0.28591 0.28905 0.30016 0.30146 0.31254 0.31443 0.32842 0.33537 0.34418 0.35506 0.36653 0.37048 0.38136 0.38515 0.39344 0.39778 0.40491 0.41296 0.43015 0.43796 0.44422 0.45546 0.48119 0.49420 0.49698 0.53356 0.55217 0.57997 0.59213 0.60110 0.61137 0.61939 0.62972 0.63917 0.64553 0.65578 0.67956 0.72699 0.76203 0.78684 0.81209 0.83596 0.85551 0.86649 0.88417 0.92239 0.93496 0.94080 0.95605 0.96960 0.99173 1.02435 1.03102 1.03963 1.04576 1.05851 1.06799 1.09226 1.14921 1.15984 1.16806 1.23606 1.24836 1.32494 1.38965 1.42262 1.45823 1.51294 1.79268 5.11948 5.13421 5.19723 7.40534 22.28484 22.43172 22.51107 22.51556 22.54942 22.57989 22.60337 22.63080 22.71259 22.78098 31.49581 31.53461 41.56377 191.65416</array>
                        <matrix cols="172"
                                dataType="xsd:double"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">0.74106 1.22732 0.97803 1.00805 1.07821 0.85284 1.78877 1.79470 1.81152 0.21245 0.21171 0.20952 0.57433 0.64853 0.85881 0.35435 0.54762 0.97564 1.13233 0.85936 0.94525 0.90231 0.95702 1.15462 1.31668 0.15694 0.35999 0.48229 1.15905 0.83126 0.81627 0.73513 0.95613 0.98563 1.19930 0.05663 0.16694 0.47373 1.15967 0.83048 0.87471 0.72250 1.00153 0.98113 0.95898 0.13932 0.08016 0.30761 1.17439 0.81420 0.72229 0.78108 0.89627 0.76958 0.96033 0.16612 0.10555 0.28842 1.17438 0.81421 0.74039 0.61850 0.76744 0.89211 0.96272 0.09433 0.10221 0.22308 1.17454 0.81420 0.77490 0.44602 0.84087 0.86973 0.80979 0.11568 0.09894 0.22085 1.17437 0.81412 0.76255 0.31197 0.81212 0.93947 0.82622 -0.08595 -0.21381 0.20135 1.17433 0.81409 0.74392 0.56674 0.91018 0.91967 0.79833 0.11922 0.14780 0.26581 1.17435 0.81407 0.75202 0.54620 0.94875 0.91330 0.76418 0.06162 0.09430 0.23999 1.17445 0.81406 0.77429 0.31295 0.78057 0.93230 0.82022 -0.06178 -0.07533 0.20514 1.17432 0.81416 0.74648 0.51864 0.92559 0.90830 0.80278 0.07418 0.07929 0.28419 1.17435 0.81408 0.74884 0.56162 0.91104 0.93680 0.77818 0.03130 0.15575 0.25107 1.17435 0.81432 0.74789 0.68559 0.80346 0.86930 0.96250 0.13390 0.15892 0.18763 0.51209 0.21441 0.51212 0.21424 0.51305 0.25471 0.51306 0.25466 0.49580 0.18807 0.51587 0.26755 0.50536 0.18012 0.51583 0.24439 0.51149 0.24079 0.51317 0.24285 0.51184 0.27005 0.51185 0.27011</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.126527 -0.266810 -0.380055 -0.056095 -0.678225 -0.389375 -0.165529 0.457594 -0.460094 -0.308786 0.323130 -0.327923 -0.363029 -0.537853 0.273505 0.273645 0.232239 0.232274 0.316134 0.216584 0.314521 0.239774 0.247721 0.243980 0.218112 0.218036</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">3.81640683e-02 6.31522299e-01 -1.06724617e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0970 1.6052 -0.0271</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.9769 -85.2071 -94.4571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5712 0.3415 0.1683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2368 -2.9934 -12.2434 13.5712 0.3415 0.1683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.3980 -23.8181 -10.2594 32.4083 -20.3277 -0.7597 24.8750 -14.4260 -3.3586 0.3303</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4797.8691 -656.9236 -127.5112 371.0225 -49.6841 95.4318 6.8633 -71.4721 9.4988 -1117.7503 -993.4718 -148.2711 9.5250 -23.0983 41.7980</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">-970.2028638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.826E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.575E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3282024,-2.2255246,-9.1026778,10.0898551,0.2538988,0.1251074</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0381641 0.6315223 -0.0106725</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="-3.91600309"
                        y3="1.37367605"
                        z3="-0.08705232">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000078902 -0.000037558 -0.000001629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000203151 0.000075034 -0.000016805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000261585 0.000328714 -0.000021242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000207776 0.000387228 0.000005957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000349531 0.000036235 0.000018861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000142374 0.000314017 -0.000013059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000352947 -0.000565334 0.000030261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000230301 -0.000150484 0.000014584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000225912 0.000068701 -0.000001343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000335347 0.000281051 -0.000020099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000299462 0.000191044 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000238913 -0.000158184 0.000010304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000075179 -0.000404223 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000124604 0.000117371 -0.000007103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000104444 -0.000035324 0.000059944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000091565 -0.000035370 -0.000046766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028562 -0.000134136 -0.000060871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022018 -0.000119835 0.000040654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009339 -0.000063307 0.000012845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022766 0.000010148 0.000009188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021867 -0.000091380 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000076903 -0.000006168 0.000006399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022720 0.000042584 -0.000010543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008597 -0.000001756 -0.000007460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000023909 -0.000026727 0.000015418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000022138 -0.000022343 -0.000017256</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.18770697"
                        y3="-0.82618481"
                        z3="0.17490911"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.16215296"
                        y3="1.0358884"
                        z3="-0.0128669"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.49399111"
                        y3="-0.97150319"
                        z3="0.00877606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.92177974"
                        y3="-0.22798443"
                        z3="-0.06398862"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.89214018"
                        y3="-1.4286457"
                        z3="-0.01150573"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.34229613"
                        y3="0.31827002"
                        z3="-0.02198764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17449001"
                        y3="0.54393329"
                        z3="0.03418312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22596815"
                        y3="1.49445898"
                        z3="0.03758921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49178636"
                        y3="-0.84189252"
                        z3="0.07719861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88464675"
                        y3="-0.29586462"
                        z3="0.12645237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57552777"
                        y3="1.08614237"
                        z3="0.08328851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83647264"
                        y3="-1.24779423"
                        z3="0.12270441"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.29817754"
                        y3="0.12581758"
                        z3="0.18219864"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.53608094"
                        y3="-0.25493415"
                        z3="-0.97635894"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.57129937"
                        y3="-0.20668688"
                        z3="0.82380207"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.0797218"
                        y3="-2.03996283"
                        z3="0.89121239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.0395026"
                        y3="-2.08411908"
                        z3="-0.8903741"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25636912"
                        y3="2.05191502"
                        z3="-0.04192312"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99478701"
                        y3="2.56724492"
                        z3="0.00422101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.32096199"
                        y3="-1.57100522"
                        z3="0.07435676"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3620642"
                        y3="1.84632365"
                        z3="0.08469218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09617103"
                        y3="-2.31046816"
                        z3="0.15654331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.20782388"
                        y3="-0.49142311"
                        z3="0.22222242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25813214"
                        y3="0.78757722"
                        z3="1.07015879"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30774358"
                        y3="0.74372142"
                        z3="-0.7376526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2OS)]</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="-3.9160"
                        y3="1.37368"
                        z3="-0.08705"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.18771"
                        y3="-0.82619"
                        z3="0.17491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.16215"
                        y3="1.03589"
                        z3="-0.01287"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.49399"
                        y3="-0.9715"
                        z3="0.00878"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.92178"
                        y3="-0.22798"
                        z3="-0.06399"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.89214"
                        y3="-1.42865"
                        z3="-0.01151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3423"
                        y3="0.31827"
                        z3="-0.02199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.17449"
                        y3="0.54393"
                        z3="0.03418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22597"
                        y3="1.49446"
                        z3="0.03759"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49179"
                        y3="-0.84189"
                        z3="0.0772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88465"
                        y3="-0.29587"
                        z3="0.12645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57553"
                        y3="1.08614"
                        z3="0.08329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83647"
                        y3="-1.24779"
                        z3="0.1227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.29818"
                        y3="0.12582"
                        z3="0.1822"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-5.53608"
                        y3="-0.25493"
                        z3="-0.97636"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.5713"
                        y3="-0.20669"
                        z3="0.8238"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.07972"
                        y3="-2.03996"
                        z3="0.89121"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.0395"
                        y3="-2.08412"
                        z3="-0.89037"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25637"
                        y3="2.05192"
                        z3="-0.04192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99479"
                        y3="2.56725"
                        z3="0.00422"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.32096"
                        y3="-1.57101"
                        z3="0.07436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.36206"
                        y3="1.84632"
                        z3="0.08469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09617"
                        y3="-2.31047"
                        z3="0.15654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.20782"
                        y3="-0.49142"
                        z3="0.22222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25813"
                        y3="0.78758"
                        z3="1.07016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.30774"
                        y3="0.74372"
                        z3="-0.73765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C10H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</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/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/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-12649.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=000291787-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">000291787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000577 0.000160 0.014310 0.005660</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.571664e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">913.4808706688</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-3.916003"
                                 y3="1.373676"
                                 z3="-0.087052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.187707"
                                 y3="-0.826185"
                                 z3="0.174909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.162153"
                                 y3="1.035888"
                                 z3="-0.012867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.493991"
                                 y3="-0.971503"
                                 z3="0.008776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.92178"
                                 y3="-0.227984"
                                 z3="-0.063989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.89214"
                                 y3="-1.428646"
                                 z3="-0.011506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.342296"
                                 y3="0.31827"
                                 z3="-0.021988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.17449"
                                 y3="0.543933"
                                 z3="0.034183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.225968"
                                 y3="1.494459"
                                 z3="0.037589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.491786"
                                 y3="-0.841893"
                                 z3="0.077199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.884647"
                                 y3="-0.295865"
                                 z3="0.126452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.575528"
                                 y3="1.086142"
                                 z3="0.083289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.836473"
                                 y3="-1.247794"
                                 z3="0.122704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.298178"
                                 y3="0.125818"
                                 z3="0.182199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.536081"
                                 y3="-0.254934"
                                 z3="-0.976359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.571299"
                                 y3="-0.206687"
                                 z3="0.823802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.079722"
                                 y3="-2.039963"
                                 z3="0.891212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.039503"
                                 y3="-2.084119"
                                 z3="-0.890374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.256369"
                                 y3="2.051915"
                                 z3="-0.041923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.994787"
                                 y3="2.567245"
                                 z3="0.004221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.320962"
                                 y3="-1.571005"
                                 z3="0.074357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.362064"
                                 y3="1.846324"
                                 z3="0.084692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.096171"
                                 y3="-2.310468"
                                 z3="0.156543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.207824"
                                 y3="-0.491423"
                                 z3="0.222222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.258132"
                                 y3="0.787577"
                                 z3="1.070159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.307744"
                                 y3="0.743721"
                                 z3="-0.737653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.18479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 8.401079 0.000000 2.775481 5.667767 0.000000 2.744297 6.685343 2.409124 0.000000 1.891411 9.132232 3.966709 2.540133 0.000000 2.803442 8.104421 3.677874 1.471126 1.582562 0.000000 1.895961 6.632457 1.381230 1.299027 2.637024 2.335346 0.000000 4.175560 4.242987 1.425078 3.068873 5.155333 4.520026 2.527507 0.000000 5.144899 3.765122 2.432274 4.463171 6.385290 5.894233 3.757589 1.417433 0.000000 4.936024 3.697246 2.503934 2.989372 5.450093 4.423907 3.063958 1.422336 2.449313 0.000000 7.005840 1.407676 4.262577 5.422184 7.809045 6.872195 5.264991 2.838789 2.442207 2.454864 0.000000 6.500128 2.502900 3.739255 5.471698 7.613031 6.940020 4.978524 2.461988 1.410717 2.838897 1.416814 0.000000 6.325115 2.389306 3.771650 4.340764 6.837313 5.733038 4.464930 2.445467 2.810678 1.405350 1.415928 2.448472 0.000000 9.302192 1.462706 6.527033 7.870965 10.229043 9.322866 7.645624 5.142850 4.298486 4.903967 2.450726 2.888742 3.724748 0.000000 2.463309 9.808354 4.661093 3.276931 1.100232 2.238545 3.382255 5.854059 7.057887 6.147332 8.492734 8.289725 7.519858 10.902678 0.000000 2.463170 9.800155 4.656670 3.273994 1.100228 2.238414 3.378964 5.848164 7.050877 6.141816 8.485121 8.281942 7.513357 10.893473 1.801152 0.000000 3.554819 8.386700 4.334793 2.105907 2.214664 1.106253 3.068199 5.050677 6.432041 4.795485 7.220053 7.397136 6.018264 9.650819 2.965659 2.364370 0.000000 3.552031 8.390722 4.334006 2.105942 2.215076 1.106241 3.066933 5.051653 6.433702 4.797072 7.223271 7.399811 6.021035 9.655388 2.364964 2.968088 1.782587 0.000000 2.745123 6.161854 1.020800 3.267313 4.316673 4.366064 2.045766 2.080183 2.545403 3.382951 4.763238 3.953711 4.525578 6.835361 4.950824 4.946654 5.058214 5.056924 0.000000 5.054582 4.662536 2.645324 4.969339 6.543984 6.312642 4.024264 2.183478 1.097920 3.446818 3.432770 2.167639 3.908580 4.950901 7.181815 7.174949 6.911133 6.912276 2.309848 0.000000 4.649894 4.570882 2.740639 2.255163 4.794828 3.575046 2.768471 2.172567 3.433863 1.091866 3.450308 3.930670 2.182047 5.870739 5.480284 5.476228 3.874977 3.875763 3.743535 4.342951 0.000000 7.295420 2.798594 4.597267 6.499176 8.540898 7.959784 5.906442 3.443748 2.165395 3.932564 2.195141 1.093854 3.449991 2.591946 9.204244 9.195983 8.434090 8.436962 4.624740 2.475925 5.024234 0.000000 7.055387 2.564753 4.673700 4.783748 7.323729 6.055222 5.161601 3.443172 3.904981 2.176479 2.163614 3.431051 1.094470 4.023555 7.984983 7.978798 6.225317 6.228464 5.505388 5.002832 2.529050 4.345868 0.000000 10.298841 2.048213 7.530239 8.717661 11.136400 10.146048 8.591845 6.124413 5.366256 5.728608 3.330303 3.962523 4.437422 1.100020 11.807279 11.797911 10.424928 10.429873 7.890026 6.048035 6.619094 3.685421 4.496546 0.000000 9.265387 2.133427 6.515724 8.019745 10.293117 9.476767 7.692824 5.193845 4.221875 5.134121 2.774502 2.873920 4.092451 1.108152 11.035855 10.877768 9.758203 9.926547 6.728596 4.741261 6.138471 2.384778 4.520019 1.804648 0.000000 9.268098 2.133508 6.516920 8.022856 10.297631 9.480735 7.695213 5.194800 4.222026 5.135329 2.774674 2.873361 4.093418 1.108162 10.892329 11.031545 9.926057 9.766833 6.729264 4.741014 6.140004 2.382783 4.521267 1.804740 1.809024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.657011"
                                 y3="-1.165913"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.507529"
                                 y3="0.813585"
                                 z3="0.001034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.894004"
                                 y3="-0.903097"
                                 z3="-0.003575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.169817"
                                 y3="1.140473"
                                 z3="-0.001363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.617977"
                                 y3="0.463179"
                                 z3="0.006316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.555089"
                                 y3="1.635675"
                                 z3="0.001384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.054059"
                                 y3="-0.153386"
                                 z3="-0.001988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.456279"
                                 y3="-0.447483"
                                 z3="-0.002992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.481285"
                                 y3="-1.426501"
                                 z3="-0.00094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.812109"
                                 y3="0.929624"
                                 z3="-0.004402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.189727"
                                 y3="0.318663"
                                 z3="-0.000788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.842168"
                                 y3="-1.054859"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.168052"
                                 y3="1.298982"
                                 z3="-0.003301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.591547"
                                 y3="-0.168451"
                                 z3="0.005527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.254631"
                                 y3="0.483847"
                                 z3="-0.890766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.244736"
                                 y3="0.482699"
                                 z3="0.910358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.702665"
                                 y3="2.274885"
                                 z3="0.89213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.707194"
                                 y3="2.272281"
                                 z3="-0.89045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.016505"
                                 y3="-1.916519"
                                 z3="-0.00353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.220262"
                                 y3="-2.492941"
                                 z3="-0.000279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.019665"
                                 y3="1.680758"
                                 z3="-0.00605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.607537"
                                 y3="-1.836348"
                                 z3="0.001854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.457309"
                                 y3="2.354536"
                                 z3="-0.00394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.518354"
                                 y3="0.424061"
                                 z3="0.006495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.556438"
                                 y3="-0.805891"
                                 z3="0.911309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.560611"
                                 y3="-0.809727"
                                 z3="-0.897707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.18479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2011166 0.2307163 0.2096743</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= 6328 NPrTT= 31704 LenC2= 5570 LenP2D= 18355.</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= 172 RedAO= T EigKep= 5.25D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26.</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">-969.972476361293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.789639690960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182836670333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.079920250529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290280559569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.170599575502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090679324973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199762902172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029163326670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202455678660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002692776487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202687088956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231410296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202763275726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076186770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202770148757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006873031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202881674460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111525703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202880610329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001064131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882037054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001426725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882028186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882083725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882086876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882086912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882086933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.202882086928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.202882087</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">9.663415524294e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.105894339390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.255869034205e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   939524096 MDV=   828729514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729514 LenY=   828699489</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=  14878 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523660 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=113281474.</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= 14878 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 4.52D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.37D+02 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 5.65D-01 7.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 4.35D-04 2.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 8.50D-08 4.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 5.89D-12 2.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.18D-15 5.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 with 81 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 152.17 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">247.307 5.537 141.004 0.000 -0.008 68.211</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">387.355 0.977 324.132 -0.028 -0.028 103.964</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">PT1054.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T18:42:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.08791 -18.78686 -14.04418 -13.98649 -9.99355 -9.95701 -9.94874 -9.94810 -9.93793 -9.93459 -9.91004 -9.90730 -9.89853 -9.89583 -7.68902 -5.71205 -5.70797 -5.69804 -0.96181 -0.89981 -0.83892 -0.76906 -0.71054 -0.69262 -0.67671 -0.65787 -0.62672 -0.57366 -0.55770 -0.54877 -0.51116 -0.48634 -0.46562 -0.43111 -0.43040 -0.41427 -0.40890 -0.40094 -0.38862 -0.37709 -0.37030 -0.37009 -0.35760 -0.34489 -0.34034 -0.32552 -0.31186 -0.30176 -0.28059 -0.27667 -0.23046 -0.22405 -0.21643 -0.19284 -0.16925</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.03660 -0.03010 -0.02935 0.01661 0.02656 0.04675 0.06837 0.09234 0.09449 0.09576 0.10625 0.11316 0.13536 0.13559 0.14714 0.16270 0.16354 0.17015 0.17681 0.18873 0.19601 0.20211 0.22333 0.23360 0.24668 0.24752 0.25025 0.25196 0.27331 0.28163 0.28590 0.28905 0.30015 0.30146 0.31252 0.31443 0.32841 0.33537 0.34418 0.35506 0.36654 0.37048 0.38136 0.38515 0.39345 0.39776 0.40492 0.41291 0.43010 0.43797 0.44423 0.45547 0.48119 0.49421 0.49698 0.53356 0.55219 0.57999 0.59214 0.60111 0.61138 0.61939 0.62972 0.63917 0.64554 0.65579 0.67956 0.72699 0.76202 0.78684 0.81210 0.83596 0.85551 0.86648 0.88417 0.92239 0.93496 0.94079 0.95602 0.96960 0.99174 1.02435 1.03102 1.03961 1.04576 1.05852 1.06799 1.09226 1.14921 1.15984 1.16804 1.23606 1.24836 1.32494 1.38965 1.42261 1.45823 1.51294 1.79269 5.11949 5.13422 5.19725 7.40534 22.28484 22.43173 22.51107 22.51555 22.54942 22.57989 22.60337 22.63080 22.71258 22.78097 31.49582 31.53461 41.56377 191.65416</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.126515 -0.266809 -0.379985 -0.056115 -0.678251 -0.389365 -0.165526 0.457504 -0.460075 -0.308791 0.323154 -0.327931 -0.363018 -0.537870 0.273509 0.273648 0.232242 0.232282 0.316119 0.216591 0.314531 0.239777 0.247725 0.243982 0.218115 0.218041</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.126515 -0.266809 -0.063866 -0.056115 -0.131093 0.075159 -0.165526 0.457504 -0.243484 0.005739 0.323154 -0.088154 -0.115293 0.142268</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">-2.07606446e-02 -6.32375422e-01 5.03884393e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47306951e+02 5.53656169e+00 1.41003825e+02 1.43478720e-05 -7.72697541e-03 6.82107087e+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">-112.3348 -0.0012 0.0007 0.0014 7.5345 9.5386 19.1465 42.2986 55.3878</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">-112.3336 42.2753 55.2522 92.9556 97.4506 153.0465 202.9090 221.0142 225.9570 252.3981 321.4091 365.0706 416.8562 427.0422 497.6190 510.7057 523.6636 531.3203 560.5419 599.1361 630.4451 712.5343 719.6218 724.9469 796.7330 798.0239 798.6824 817.4605 850.0109 909.0478 915.3471 972.3140 987.1152 988.8291 998.6540 1002.0139 1113.0856 1116.8701 1150.3138 1157.8044 1176.7197 1181.0489 1213.6399 1220.3969 1241.5064 1282.0964 1303.6359 1309.5079 1371.3893 1427.4336 1437.3735 1458.2944 1467.0299 1475.0536 1477.2622 1501.0678 1518.3210 1596.3387 1633.3603 1680.2720 2954.1334 2990.2582 3036.2643 3039.1015 3048.5867 3111.0616 3122.4865 3124.7830 3158.4955 3163.1581 3181.5673 3554.6080</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.0618 4.3064 4.6102 3.5061 5.1217 4.4353 3.9103 2.5295 10.0140 1.3489 4.4158 4.3898 3.0572 5.4742 9.5622 1.5857 5.2829 1.7579 8.0365 8.3314 7.1306 5.9279 3.6438 6.5586 1.3712 2.8041 1.5843 6.1427 1.4662 4.3925 1.3795 5.2187 1.3021 8.1426 1.3872 2.7023 1.2602 1.3478 1.1842 1.3289 2.8599 1.3999 1.0630 2.5483 1.2932 2.4690 1.2732 1.3476 5.9558 3.8442 1.1789 1.0841 1.0501 1.0784 1.0841 2.1696 2.0540 4.6204 6.3753 8.4856 1.0332 1.0583 1.1059 1.1036 1.0564 1.0897 1.0989 1.1108 1.0898 1.0932 1.0963 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0153 0.0045 0.0083 0.0178 0.0287 0.0612 0.0949 0.0728 0.3012 0.0506 0.2688 0.3447 0.3130 0.5882 1.3951 0.2437 0.8535 0.2924 1.4878 1.7620 1.6698 1.7732 1.1118 2.0308 0.5128 1.0521 0.5954 2.4185 0.6242 2.1386 0.6810 2.9069 0.7476 4.6909 0.8151 1.5985 0.9199 0.9905 0.9232 1.0496 2.3332 1.1505 0.9225 2.2362 1.1744 2.3912 1.2749 1.3616 6.5995 4.6149 1.4350 1.3584 1.3315 1.3825 1.3939 2.8802 2.7898 6.9372 10.0210 14.1153 5.3126 5.5755 6.0066 6.0055 5.7846 6.2142 6.3129 6.3904 6.4055 6.4446 6.5381 8.0133</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3021 2.2613 0.6976 1.4848 0.5064 6.7551 4.7474 5.8315 3.2256 1.2008 3.4795 8.1736 0.0065 12.7863 4.3716 91.3252 38.0197 6.1005 5.9088 10.9483 0.2214 5.3671 0.0051 0.7147 31.1915 26.9423 20.0714 11.7064 61.9439 0.4399 1.1040 167.9952 1.3079 55.4085 2.1068 37.9628 0.2273 29.5450 0.0054 1.4584 12.7642 49.3647 0.2419 237.2597 20.7396 13.4344 0.3903 23.2121 114.8545 5.5524 17.1351 2.8006 12.9776 105.1941 1.4034 131.0564 437.1049 32.0832 0.2662 420.8888 84.9740 60.6372 17.9910 55.1231 45.9999 23.7585 24.2507 18.1738 4.7278 12.9405 11.8716 29.7580</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.18479999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2OS/c1-13-9-4-2-8(3-5-9)12-10-11-6-7-14-10/h2-5,12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,10,12,13,6,5,8,11,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2/rA:26SONN2CCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s8;s8;s2;s9s11;s10s11;s2;s5;s5;s6;s6;s3;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
