<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-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="4.25935"
                        y3="1.4477"
                        z3="-0.32873"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.54907"
                        y3="-1.47092"
                        z3="0.34191"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.10092"
                        y3="0.7404"
                        z3="0.08596"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.65866"
                        y3="-0.78482"
                        z3="0.10889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58664"
                        y3="-0.4909"
                        z3="0.31708"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29741"
                        y3="0.59717"
                        z3="-0.05155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.01418"
                        y3="-0.85783"
                        z3="0.54024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99018"
                        y3="-1.22103"
                        z3="0.02443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95832"
                        y3="-0.2535"
                        z3="-0.22416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.29693"
                        y3="1.55578"
                        z3="-0.30222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.60679"
                        y3="1.11978"
                        z3="-0.38476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92013"
                        y3="-0.32512"
                        z3="-0.56357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.39957"
                        y3="-0.63538"
                        z3="-0.32914"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.33832"
                        y3="-0.45767"
                        z3="1.53365"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.13251"
                        y3="-1.96017"
                        z3="0.62137"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64511"
                        y3="-2.45574"
                        z3="0.49494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.24484"
                        y3="-2.26719"
                        z3="0.14851"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.02588"
                        y3="2.60341"
                        z3="-0.42368"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.90323"
                        y3="-0.83599"
                        z3="-0.54945"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48275"
                        y3="-0.49418"
                        z3="-1.56628"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.40193"
                        y3="1.8385"
                        z3="-0.57764"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.81122"
                        y3="-0.36764"
                        z3="-1.31337"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5687"
                        y3="-1.71099"
                        z3="-0.19207"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.00476"
                        y3="-0.11539"
                        z3="0.4280"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.98739"
                        y3="1.92701"
                        z3="-0.29548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H12N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14186.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=000262551.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000262551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 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="25">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 25 4 5 16 5 6 6 8 7 10 12 14 15 9 17 11 13 11 18 21 19 20 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8202 1.3597 1.4084 1.4274 1.0013 1.3437 1.4124 1.4374 1.4037 1.4907 1.4074 1.5241 1.119 1.1116 1.3911 1.0838 1.4266 1.4947 1.383 1.0889 1.089 1.108 1.1069 1.0999 1.0974 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 4 4 5 5 2 2 6 2 2 3 3 3 4 5 5 5 12 12 14 4 4 9 8 8 11 6 6 11 9 9 10 1 1 1 7 7 19 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 5 16 16 6 6 8 8 3 7 7 4 10 10 12 14 15 14 15 15 9 17 17 11 13 13 11 18 18 10 21 21 7 19 20 19 20 20 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">99.9131 106.6168 125.922 127.4612 106.3625 105.7428 132.2209 122.0363 111.6772 121.6319 126.6888 109.6005 130.647 119.7524 112.0095 108.8004 110.912 110.2305 109.6446 105.0109 117.0509 121.0605 121.8886 121.2066 120.3927 118.4007 117.9392 119.8928 122.168 122.0146 118.3794 119.606 110.963 106.3837 109.8311 110.9173 111.5801 106.9603 111.1937 112.9701 111.1865 107.0169 107.1548 107.0126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">25 25 25 5 5 16 16 4 4 16 16 6 6 5 5 2 2 8 8 2 2 6 6 2 2 2 3 3 3 3 3 4 4 5 5 5 14 14 14 15 15 15 4 4 17 17 8 8 13 13 8 8 8 11 11 11 6 6 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">7 19 20 6 8 6 8 3 7 3 7 2 7 4 10 3 10 3 10 9 17 9 17 12 14 15 12 14 15 11 18 11 18 1 19 20 1 19 20 1 19 20 11 13 11 13 10 21 10 21 22 23 24 22 23 24 9 21 9 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-56.1675 -176.9078 67.6721 0.1056 -179.9213 -179.9737 -0.0006 -0.0202 179.4937 -179.9393 -0.4254 -0.0763 -179.5601 0.144 -179.9731 -0.1557 179.9466 179.8678 -0.03 -179.9346 0.0632 0.0349 -179.9673 128.1915 -109.6941 5.3284 -52.3718 69.7425 -175.235 -179.8653 0.0984 0.0077 179.9715 78.2684 -163.71 -44.5661 -43.0254 74.9962 -165.86 -158.1534 -40.1318 79.012 -0.0192 179.9828 179.9831 -0.015 -0.0019 -179.9852 179.9962 0.0129 -120.3817 -0.0327 120.3055 59.6202 179.9692 -59.6926 0.0077 179.9908 -179.9552 0.0279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5163 LenP2D= 17422.</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= 162 RedAO= T EigKep= 5.00D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 18 out of a maximum of 140</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="69">0.00025 0.00458 0.00717 0.01287 0.01478 0.01519 0.01742 0.01787 0.01931 0.01963 0.02035 0.02127 0.02150 0.02177 0.03036 0.03958 0.04482 0.04636 0.05808 0.06020 0.07143 0.07242 0.09543 0.10619 0.12702 0.13632 0.15141 0.15351 0.15998 0.16004 0.16008 0.16028 0.16046 0.16296 0.19373 0.22105 0.22634 0.23536 0.24287 0.24765 0.25087 0.25345 0.27259 0.29728 0.30375 0.31716 0.32629 0.32812 0.33137 0.33346 0.33687 0.33796 0.34080 0.34741 0.34978 0.35095 0.35367 0.36201 0.40185 0.40959 0.41740 0.42707 0.43772 0.44028 0.46681 0.47994 0.48376 0.50788 0.56223</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.66207728D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00111708 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">3.57930 2.64847 2.65480 2.65266 1.92466 2.54380 2.67405 2.70975 2.66439 2.84809 2.66925 2.91414 2.09529 2.09896 2.67269 2.07065 2.70672 2.87193 2.66051 2.06750 2.07243 2.08186 2.08264 2.09093 2.08575 2.09051 1.59448 1.88600 2.20630 2.19086 1.84709 1.82633 2.31741 2.13944 1.94568 2.13179 2.20557 1.91967 2.27713 2.08638 1.98112 1.91457 1.90044 1.89748 1.90253 1.86410 2.05390 2.12844 2.10084 2.09031 2.10596 2.08692 2.05942 2.10259 2.12117 2.13692 2.06634 2.07993 1.97725 1.83565 1.88806 1.92088 1.93459 1.90377 1.94148 1.95035 1.94206 1.87878 1.86794 1.87954 -1.04779 3.13680 1.10425 0.00056 3.13966 -3.13301 0.00609 0.00041 3.12502 3.13407 -0.02451 -0.00121 -3.12494 0.00156 -3.14076 -0.00131 3.14092 -3.14073 0.00150 -3.13989 0.00260 -0.00115 3.14133 2.81898 -1.33784 0.69641 -0.34224 1.78413 -2.46482 -3.14144 0.00012 -0.00064 3.14093 1.18840 -3.04538 -0.93782 -0.94746 1.10195 -3.07368 -2.97338 -0.92397 1.18358 0.00001 3.14043 3.14072 -0.00204 0.00082 -3.14052 -3.13962 0.00223 -2.07992 0.02046 2.12222 1.06051 -3.12230 -1.02054 -0.00048 3.14085 3.14114 -0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00011 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00008 0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00028 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00005 -0.00005 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00006 0.00046 0.00017 0.00034 0.00006 -0.00037 -0.00026 -0.00025 -0.00015 0.00010 0.00000 0.00019 -0.00003 -0.00041 -0.00021 -0.00016 0.00003 0.00029 0.00020 -0.00004 -0.00012 0.00093 0.00098 0.00100 0.00105 0.00110 0.00112 0.00025 0.00014 0.00001 -0.00010 -0.00012 -0.00010 -0.00015 -0.00013 -0.00011 -0.00017 -0.00016 -0.00014 -0.00020 0.00000 -0.00004 0.00008 0.00004 0.00004 0.00003 0.00008 0.00007 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 0.00006 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00018 -0.00020 0.00003 -0.00004 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00007 0.00006 -0.00002 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00010 -0.00001 0.00003 -0.00002 0.00006 0.00005 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00008 -0.00001 0.00007 0.00001 -0.00003 0.00004 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00014 0.00011 0.00001 -0.00003 -0.00014 -0.00008 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00027 -0.00038 -0.00035 0.00005 -0.00005 -0.00011 -0.00021 0.00018 -0.00008 0.00034 0.00008 -0.00033 -0.00006 0.00036 0.00019 -0.00025 -0.00010 -0.00017 -0.00001 0.00011 0.00008 0.00000 -0.00004 0.00091 0.00086 0.00095 0.00061 0.00056 0.00065 0.00019 0.00011 0.00000 -0.00008 -0.00025 -0.00005 -0.00026 -0.00019 0.00001 -0.00020 -0.00023 -0.00003 -0.00024 0.00003 0.00005 0.00006 0.00009 -0.00004 0.00005 -0.00006 0.00002 -0.00092 -0.00090 -0.00092 -0.00089 -0.00088 -0.00089 0.00002 -0.00006 0.00011 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00026 -0.00015 -0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00005 0.00005 0.00006 -0.00001 -0.00002 0.00000 0.00003 0.00006 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00018 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00003 0.00006 0.00005 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 0.00014 0.00014 0.00005 -0.00006 -0.00016 -0.00010 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00033 -0.00042 -0.00041 0.00051 0.00012 0.00023 -0.00015 -0.00018 -0.00034 0.00009 -0.00007 -0.00023 -0.00007 0.00056 0.00016 -0.00066 -0.00031 -0.00033 0.00002 0.00040 0.00028 -0.00004 -0.00016 0.00184 0.00185 0.00195 0.00166 0.00167 0.00176 0.00044 0.00025 0.00001 -0.00018 -0.00037 -0.00014 -0.00041 -0.00032 -0.00010 -0.00037 -0.00039 -0.00017 -0.00044 0.00002 0.00001 0.00015 0.00013 0.00001 0.00008 0.00002 0.00009 -0.00091 -0.00089 -0.00090 -0.00092 -0.00090 -0.00091 -0.00002 -0.00010 0.00017 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">3.57904 2.64831 2.65479 2.65263 1.92469 2.54382 2.67404 2.70972 2.66441 2.84814 2.66930 2.91420 2.09527 2.09894 2.67269 2.07067 2.70678 2.87195 2.66050 2.06751 2.07245 2.08185 2.08267 2.09093 2.08576 2.09053 1.59430 1.88600 2.20632 2.19084 1.84710 1.82634 2.31740 2.13944 1.94567 2.13178 2.20559 1.91966 2.27713 2.08639 1.98106 1.91454 1.90049 1.89753 1.90245 1.86417 2.05391 2.12842 2.10085 2.09029 2.10601 2.08688 2.05941 2.10258 2.12119 2.13692 2.06630 2.07996 1.97738 1.83579 1.88811 1.92082 1.93443 1.90368 1.94147 1.95032 1.94204 1.87881 1.86795 1.87956 -1.04812 3.13637 1.10384 0.00106 3.13979 -3.13278 0.00594 0.00023 3.12468 3.13416 -0.02458 -0.00144 -3.12500 0.00212 -3.14060 -0.00197 3.14061 -3.14106 0.00152 -3.13948 0.00288 -0.00119 3.14117 2.82082 -1.33599 0.69835 -0.34058 1.78579 -2.46305 -3.14101 0.00037 -0.00063 3.14074 1.18803 -3.04552 -0.93823 -0.94778 1.10185 -3.07405 -2.97377 -0.92414 1.18315 0.00003 3.14044 3.14087 -0.00191 0.00082 -3.14044 -3.13960 0.00232 -2.08083 0.01957 2.12132 1.05959 -3.12320 -1.02146 -0.00051 3.14076 3.14131 -0.00062</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">0.000113 0.000017 0.004734 0.001117</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">-1.171261e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 25 4 5 16 5 6 6 8 7 10 12 14 15 9 17 11 13 11 18 21 19 20 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8941 1.4015 1.4049 1.4037 1.0185 1.3461 1.415 1.4339 1.4099 1.5071 1.4125 1.5421 1.1088 1.1107 1.4143 1.0957 1.4323 1.5198 1.4079 1.0941 1.0967 1.1017 1.1021 1.1065 1.1037 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 4 4 5 5 2 2 6 2 2 3 3 3 4 5 5 5 12 12 14 4 4 9 8 8 11 6 6 11 9 9 10 1 1 1 7 7 19 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 5 16 16 6 6 8 8 3 7 7 4 10 10 12 14 15 14 15 15 9 17 17 11 13 13 11 18 18 10 21 21 7 19 20 19 20 20 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">91.3568 108.0597 126.4117 125.5268 105.8307 104.6409 132.7779 122.581 111.4792 122.1428 126.3699 109.9893 130.47 119.5407 113.5098 109.6967 108.8871 108.7175 109.0068 106.8049 117.6798 121.9507 120.3694 119.7657 120.6624 119.5718 117.9962 120.4697 121.5341 122.4364 118.3924 119.1711 113.288 105.1752 108.1779 110.0584 110.844 109.0783 111.2385 111.7467 111.2721 107.6461 107.0248 107.6898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">25 25 25 5 5 16 16 4 4 16 16 6 6 5 5 2 2 8 8 2 2 6 6 2 2 2 3 3 3 3 3 4 4 5 5 5 14 14 14 15 15 15 4 4 17 17 8 8 13 13 8 8 8 11 11 11 6 6 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">12 12 12 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">7 19 20 6 8 6 8 3 7 3 7 2 7 4 10 3 10 3 10 9 17 9 17 12 14 15 12 14 15 11 18 11 18 1 19 20 1 19 20 1 19 20 11 13 11 13 10 21 10 21 22 23 24 22 23 24 9 21 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-60.0342 179.7253 63.2688 0.032 179.8895 -179.5084 0.3492 0.0236 179.0505 179.569 -1.4041 -0.0691 -179.0458 0.0895 -179.9522 -0.0749 179.9616 -179.9508 0.0857 -179.9023 0.1488 -0.0659 179.9852 161.5157 -76.6523 39.9011 -19.6089 102.2231 -141.2235 -179.9915 0.0069 -0.0366 179.9618 68.0901 -174.4874 -53.7334 -54.2856 63.1369 -176.1091 -170.3621 -52.9396 67.8143 0.0003 179.9333 179.9501 -0.1169 0.0469 -179.9386 -179.8868 0.1277 -119.1706 1.1723 121.5942 60.7625 -178.8946 -58.4727 -0.0277 179.9577 179.9739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.259347"
                                 y3="1.447702"
                                 z3="-0.328734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.549072"
                                 y3="-1.470917"
                                 z3="0.341905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.100916"
                                 y3="0.740401"
                                 z3="0.085957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.658655"
                                 y3="-0.784819"
                                 z3="0.108893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.586636"
                                 y3="-0.490897"
                                 z3="0.317082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.297408"
                                 y3="0.597169"
                                 z3="-0.051552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.014184"
                                 y3="-0.85783"
                                 z3="0.540244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.990183"
                                 y3="-1.221028"
                                 z3="0.02443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.958323"
                                 y3="-0.2535"
                                 z3="-0.224164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.296933"
                                 y3="1.555781"
                                 z3="-0.302217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.606788"
                                 y3="1.11978"
                                 z3="-0.38476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.920125"
                                 y3="-0.325123"
                                 z3="-0.563565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.399573"
                                 y3="-0.635377"
                                 z3="-0.329135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.338316"
                                 y3="-0.457672"
                                 z3="1.533654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.132506"
                                 y3="-1.960169"
                                 z3="0.621372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.645111"
                                 y3="-2.455744"
                                 z3="0.494943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.244839"
                                 y3="-2.267189"
                                 z3="0.148512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.025884"
                                 y3="2.603413"
                                 z3="-0.423678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.903234"
                                 y3="-0.835993"
                                 z3="-0.549446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.482749"
                                 y3="-0.494175"
                                 z3="-1.566283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.401926"
                                 y3="1.838502"
                                 z3="-0.577637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.811217"
                                 y3="-0.367643"
                                 z3="-1.313367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.568703"
                                 y3="-1.71099"
                                 z3="-0.192073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.004757"
                                 y3="-0.115389"
                                 z3="0.427998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.987392"
                                 y3="1.927008"
                                 z3="-0.295479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.768043 0.000000 3.263117 2.293462 0.000000 5.418709 1.408414 2.328715 0.000000 3.364317 1.427443 1.343666 2.273997 0.000000 4.643733 2.268990 1.412351 1.437405 2.206672 0.000000 2.760622 2.547939 2.534031 3.698803 1.490750 3.665227 0.000000 6.804665 2.571196 3.661404 1.403702 3.662290 2.485377 5.043973 0.000000 7.416184 3.755577 4.190637 2.383632 4.583226 2.798911 6.051477 1.391116 0.000000 5.557394 3.603266 2.562265 2.460654 3.589901 1.407416 5.012084 2.880618 2.457602 0.000000 6.874190 4.147192 3.756670 2.768829 4.546611 2.391106 6.030083 2.454999 1.426627 1.382979 0.000000 1.820199 3.673788 3.083044 4.650672 2.499638 4.347455 1.524106 6.006673 6.887189 5.551918 6.687325 0.000000 8.905959 5.063350 5.685107 3.769439 6.022721 4.292316 7.467871 2.504627 1.494674 3.798457 2.509531 8.328781 0.000000 2.819084 3.197939 2.921843 4.255907 2.132964 4.104151 1.118951 5.590471 6.540587 5.376797 6.443053 2.180458 7.960935 0.000000 3.712958 2.644163 3.421565 4.002122 2.154314 4.330948 1.111635 5.210049 6.381681 5.730170 6.590742 2.167440 7.706540 1.769778 0.000000 5.383125 1.001263 3.254285 2.154259 2.186030 3.241493 2.857952 2.947996 4.283892 4.527619 4.912545 4.047926 5.426019 3.510636 2.539432 0.000000 7.505506 2.911596 4.499287 2.171398 4.226562 3.469447 5.458669 1.083835 2.168615 3.964440 3.447745 6.502727 2.744783 6.030306 5.406820 2.916741 0.000000 5.410947 4.434723 2.872946 3.449435 4.116885 2.166603 5.406616 3.969512 3.454863 1.088923 2.168395 5.749687 4.677657 5.678700 6.261838 5.406585 5.053317 0.000000 2.382974 4.489584 4.164898 5.600950 3.445255 5.417428 2.180920 6.927971 7.889815 6.650096 7.762255 1.108012 9.307578 2.632755 2.402096 4.673965 7.323279 6.855638 0.000000 2.430127 3.633410 3.150746 4.476820 2.672512 4.216044 2.188436 5.745578 6.583815 5.352153 6.409626 1.106942 7.980067 3.103515 2.656622 4.018531 6.236134 5.588235 1.780049 0.000000 7.675271 5.235284 4.682069 3.857288 5.577847 3.384628 7.048853 3.422897 2.167533 2.141678 1.089040 7.635044 2.679017 7.427034 7.652864 5.997457 4.326990 2.500873 8.725216 7.336045 0.000000 9.302694 5.717503 6.175693 4.409153 6.603490 4.785134 8.056864 3.236696 2.152349 4.131849 2.816779 8.763581 1.099930 8.632990 8.329591 6.115690 3.511647 4.893615 9.755690 8.298786 2.719278 0.000000 9.377125 5.151154 6.183138 4.029497 6.295718 4.857088 7.665791 2.633572 2.172241 4.624760 3.449565 8.609230 1.097422 8.189621 7.748058 5.311356 2.413649 5.587422 9.518977 8.258025 3.756184 1.766549 0.000000 9.425472 5.717507 6.174837 4.408919 6.603012 4.785064 8.054020 3.236195 2.152274 4.132068 2.817175 8.982244 1.099948 8.422975 8.345996 6.115779 3.510770 4.893737 9.982132 8.726878 2.719937 1.770153 1.766515 0.000000 1.359673 4.230550 2.261044 4.561927 2.860701 3.552166 2.907658 5.898197 6.333343 4.300383 5.652826 2.452337 7.818836 3.025818 3.996476 5.031855 6.720466 4.071897 3.371813 2.778929 6.396158 8.192669 8.386912 8.280655 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1209000 0.3228564 0.2857157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.92755 -9.92510 -9.92272 -9.91398 -9.90798 -9.90327 -9.89795 -9.88957 -7.65330 -5.67656 -5.67090 -5.66196 -0.93547 -0.81158 -0.78272 -0.74791 -0.69884 -0.68423 -0.65546 -0.61418 -0.57716 -0.56685 -0.53884 -0.52924 -0.48895 -0.45668 -0.43567 -0.41800 -0.40684 -0.39456 -0.39182 -0.38113 -0.37630 -0.36727 -0.34394 -0.33912 -0.32756 -0.32179 -0.31103 -0.29345 -0.27441 -0.26833 -0.22014 -0.20992 -0.19912 -0.18112</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74097 1.22748 0.97580 1.01061 1.05923 0.86604 1.79706 1.79033 1.81150 0.21050 0.21252 0.20968 0.69302 0.59456 0.85871 0.58722 0.37055 1.01221 1.15917 0.83108 0.82880 0.74190 0.97377 0.99877 1.14140 0.14134 0.19140 0.46623 1.15976 0.83028 0.88116 0.77511 0.96037 1.06274 0.90092 0.05299 0.17392 0.29725 1.17432 0.81397 0.76068 0.29529 0.87898 0.89005 0.82921 -0.08707 -0.03422 0.20343 1.17446 0.81408 0.77711 0.29633 0.89131 0.82253 0.81204 -0.11122 0.07044 0.19864 1.17432 0.81396 0.76125 0.38477 0.85964 0.91251 0.83586 -0.03645 0.07458 0.21529 1.17422 0.81420 0.72122 0.64390 0.86356 0.92129 0.90876 0.06571 0.22147 0.15947 1.17428 0.81404 0.74366 0.54070 0.90356 0.93893 0.81500 0.16387 0.23672 0.25882 1.17438 0.81403 0.75921 0.35813 0.90838 0.91353 0.76985 -0.14564 -0.26204 0.19192 1.17434 0.81404 0.75146 0.54001 0.92299 0.94400 0.76854 0.01581 0.18614 0.23082 1.17434 0.81407 0.74980 0.53486 0.93092 0.91317 0.78973 0.13723 0.05737 0.25308 1.17428 0.81425 0.71701 0.77588 0.92538 0.82843 0.91222 0.24924 0.11927 0.20156 1.17416 0.81429 0.72403 0.72864 0.88896 0.93240 0.92863 0.15828 0.25186 0.23031 0.49953 0.23410 0.51065 0.28137 0.49846 0.19974 0.52037 0.23278 0.51557 0.23425 0.50870 0.21368 0.50816 0.22678 0.51898 0.24637 0.51070 0.25711 0.51455 0.26225 0.51067 0.25704 0.48811 0.37075</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6314 -4.6882 0.4287</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3933</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.8012 -75.9115 -88.0305</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.1186 2.4883 -1.9112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5535 8.3363 -3.7828 -13.1186 2.4883 -1.9112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.5583 -32.7866 25.3439 -45.5990 -59.9358 9.7098 -32.5461 -9.0081 11.2551 4.2872</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4514.3187 -611.7537 -178.5284 -454.0531 28.7187 -206.5110 34.2207 -4.6594 58.9171 -858.2856 -773.3578 -159.2405 30.8990 8.1889 -77.6899</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="4.119331"
                                 y3="1.634518"
                                 z3="0.344976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.527299"
                                 y3="-1.502048"
                                 z3="0.352082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.156785"
                                 y3="0.591865"
                                 z3="-0.268851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.670062"
                                 y3="-0.814254"
                                 z3="0.093434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.594488"
                                 y3="-0.619822"
                                 z3="0.121372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.255095"
                                 y3="0.501576"
                                 z3="-0.297162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.030856"
                                 y3="-1.028186"
                                 z3="0.325249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.026062"
                                 y3="-1.195355"
                                 z3="0.156259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.997622"
                                 y3="-0.224908"
                                 z3="-0.182306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.228964"
                                 y3="1.467635"
                                 z3="-0.634045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.583807"
                                 y3="1.090036"
                                 z3="-0.571227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.039619"
                                 y3="-0.108455"
                                 z3="-0.392076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.478651"
                                 y3="-0.563102"
                                 z3="-0.139356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.266377"
                                 y3="-1.038087"
                                 z3="1.408678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.164656"
                                 y3="-2.067874"
                                 z3="-0.041978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.615176"
                                 y3="-2.472626"
                                 z3="0.648002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.331601"
                                 y3="-2.204055"
                                 z3="0.455946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.929381"
                                 y3="2.476368"
                                 z3="-0.933549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.059307"
                                 y3="-0.512367"
                                 z3="-0.288284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.795228"
                                 y3="-0.018076"
                                 z3="-1.462915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.356062"
                                 y3="1.825137"
                                 z3="-0.828068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.944797"
                                 y3="-0.449546"
                                 z3="-1.136397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.651644"
                                 y3="-1.600761"
                                 z3="0.194645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.023619"
                                 y3="0.107602"
                                 z3="0.551266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.762644"
                                 y3="1.850087"
                                 z3="0.067204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.768731 0.000000 3.200091 2.272946 0.000000 5.384983 1.404861 2.333622 0.000000 3.392179 1.403725 1.346122 2.273054 0.000000 4.564153 2.246813 1.415047 1.433936 2.203103 0.000000 2.876658 2.548149 2.547482 3.714338 1.507143 3.677641 0.000000 6.768283 2.579159 3.674968 1.409936 3.666175 2.494292 5.062502 0.000000 7.374720 3.787046 4.234820 2.416794 4.619053 2.839441 6.102902 1.414327 0.000000 5.439723 3.588303 2.567516 2.459392 3.591659 1.412509 5.029457 2.889889 2.489361 0.000000 6.787337 4.153357 3.785715 2.780380 4.567435 2.417498 6.067535 2.462382 1.432334 1.407880 0.000000 1.894084 3.851268 2.969236 4.786958 2.550253 4.338860 1.542097 6.186639 7.041329 5.504595 6.733368 0.000000 8.887598 5.116899 5.754030 3.823952 6.078998 4.358540 7.538226 2.549965 1.519759 3.863816 2.551433 8.534136 0.000000 3.000302 2.972240 3.149798 4.156384 2.151120 4.204904 1.108777 5.440883 6.513845 5.537098 6.532503 2.169063 7.912489 0.000000 3.843025 2.726003 3.340243 4.036702 2.142186 4.285077 1.110724 5.267271 6.433497 5.670473 6.580070 2.174271 7.790632 1.781912 0.000000 5.407362 1.018485 3.244236 2.170157 2.160850 3.239843 2.833035 2.974789 4.335199 4.535433 4.940908 4.289275 5.496661 3.108923 2.672030 0.000000 7.507429 2.945660 4.528945 2.196287 4.246871 3.492777 5.491421 1.095739 2.183569 3.985624 3.459729 6.760409 2.767116 5.796943 5.520445 2.965217 0.000000 5.275683 4.427478 2.888817 3.456896 4.131485 2.181617 5.435987 3.983961 3.484090 1.094073 2.188680 5.627207 4.739878 5.953303 6.181114 5.420286 5.079693 0.000000 2.427692 4.682802 4.055784 5.750001 3.490606 5.410270 2.181079 7.132079 8.062751 6.601690 7.814406 1.101672 9.539255 2.524017 2.463731 4.946671 7.618478 6.724082 0.000000 2.470745 4.021909 2.959594 4.795304 2.777646 4.246661 2.191373 6.155902 6.915602 5.304420 6.535680 1.102085 8.396781 3.092920 2.572617 4.538009 6.782225 5.368837 1.794986 0.000000 7.569271 5.248181 4.711632 3.876872 5.602429 3.413162 7.089733 3.444005 2.179030 2.165640 1.096685 7.656693 2.727309 7.553660 7.635000 6.034921 4.351161 2.514758 8.750641 7.412247 0.000000 9.417866 5.767769 6.250318 4.463054 6.661323 4.858215 8.129100 3.278140 2.179964 4.211336 2.874718 9.021645 1.106471 8.616680 8.341460 6.179824 3.527414 4.972493 10.040186 8.756758 2.791653 0.000000 9.349846 5.182275 6.225776 4.059781 6.323114 4.898095 7.704914 2.656973 2.184228 4.670815 3.478921 8.837944 1.103729 8.030288 7.833819 5.357711 2.411397 5.634806 9.783679 8.752259 3.802794 1.784070 0.000000 9.271869 5.783021 6.253359 4.473576 6.671829 4.859411 8.137301 3.292275 2.180219 4.201673 2.859694 9.114760 1.106252 8.412598 8.493084 6.201850 3.549620 4.957673 10.136795 9.046811 2.762831 1.778997 1.784390 0.000000 1.401508 4.039150 2.067569 4.345443 2.732760 3.325356 2.902237 5.675769 6.127685 4.070744 5.437813 2.382748 7.635608 3.224105 3.940045 4.861563 6.522157 3.876182 3.313943 2.626314 6.183907 8.132750 8.179013 7.993527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0512303 0.3223309 0.2843426</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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5159 LenP2D= 17372.</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= 162 RedAO= T EigKep= 5.43D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25.</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">-894.861859762766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.887553636135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025693873369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.019182084523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131628448388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.608837059183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.410345025340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.043458818572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434621759388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.084620068986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041161250414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085458354309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000838285323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085488928623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030574314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085495044606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006115984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085510778394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015733788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085510886723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085510892539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085511009669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085511022674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085511022938</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">-895.085511022980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.085511022999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-895.085511023</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">8.919230971809e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.753105349599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.140340026558e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.03527131e+00 -1.84448092e+00 1.68649380e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 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">0.029828295 0.026108852 -0.000335809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397015 0.034373834 -0.004726806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002463926 0.000538371 0.000187743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006988257 0.000633222 0.000790733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016604156 -0.013240813 0.001568215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006446846 -0.010930873 0.001834359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990141 -0.010927908 0.014921647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012866526 -0.003788893 0.001959096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008287706 0.006674306 -0.001911076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016195385 0.006898306 0.000774784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011391883 -0.004440223 -0.000586899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983950 -0.013516956 -0.009573380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011586839 -0.002970538 -0.000829609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001026515 -0.000711603 -0.007538141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004458657 0.000986004 -0.001747420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004201886 -0.014913016 0.002555752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004157597 -0.007050223 0.000551224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620848 0.003585805 -0.000470589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050869 0.003920987 0.001726656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000822269 -0.001339776 0.002554783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003947637 0.002941552 -0.000852426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002364580 0.001582198 -0.003529861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741062 -0.004360708 0.000733517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003066930 0.002409619 0.002331163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015217498 -0.002461524 -0.000387654</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034373834</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008749117</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">-895.093597810990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.094027187947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429376958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.094027837746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.094028813110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000975363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.094030773610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001960500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970431537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060342073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970678025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970585293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970703622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970706214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970706330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970706371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093970706384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-895.093970706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.915204093723e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.743472279072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.135768046674e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-88.046196 -14.060377 -13.997404 -9.979978 -9.950377 -9.930834 -9.926185 -9.923937 -9.920228 -9.913646 -9.907817 -9.902948 -9.895428 -7.648604 -5.671571 -5.667079 -5.657586 -0.943272 -0.813052 -0.778844 -0.737293 -0.694008 -0.680832 -0.648235 -0.615022 -0.577806 -0.565654 -0.538350 -0.527914 -0.488848 -0.457315 -0.431149 -0.419745 -0.407939 -0.392407 -0.389587 -0.378177 -0.371487 -0.363679 -0.344140 -0.338332 -0.323140 -0.318749 -0.310534 -0.294050 -0.276602 -0.273550 -0.222331 -0.210067 -0.201810 -0.177463 -0.053100 -0.023147 0.000461 0.020775 0.041812 0.074353 0.081882 0.094841 0.102436 0.107066 0.118158 0.126777 0.141517 0.146441 0.151177 0.155957 0.163857 0.176706 0.178133 0.180957 0.188861 0.194250 0.207769 0.211026 0.235753 0.245018 0.264603 0.266915 0.278937 0.287805 0.296340 0.305889 0.310398 0.324645 0.334954 0.345244 0.360480 0.364148 0.367871 0.374506 0.378523 0.391390 0.392041 0.403226 0.409932 0.421463 0.427823 0.440567 0.451983 0.466889 0.494967 0.502241 0.511968 0.518658 0.523020 0.567265 0.569710 0.594680 0.607549 0.617227 0.628546 0.633856 0.661450 0.678482 0.713034 0.770944 0.786036 0.795799 0.811579 0.838376 0.884269 0.888507 0.925008 0.949173 0.957798 0.975996 0.978052 1.015570 1.019563 1.040906 1.065226 1.075955 1.101836 1.105299 1.130671 1.154119 1.179635 1.202526 1.268520 1.311435 1.360605 1.418050 1.432554 1.529943 5.148410 5.175080 5.185133 7.358955 22.327176 22.459180 22.535623 22.565489 22.579777 22.624663 22.639852 22.649595 22.697307 22.779933 31.478556 31.577657 191.585862</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2360.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 11:00:39 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S 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="25">-0.027981 -0.473850 -0.094491 0.275361 0.254290 0.004265 -0.493811 -0.589577 0.518248 -0.348142 -0.354555 -0.717512 -0.831563 0.266371 0.207979 0.301799 0.246845 0.250181 0.277621 0.265055 0.234644 0.232186 0.223201 0.232294 0.141141</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74101 1.22742 0.97658 1.01023 1.06189 0.88506 1.79668 1.79229 1.80796 0.21056 0.21270 0.21040 0.68546 0.61189 0.81081 0.58979 0.50614 0.92326 1.15915 0.83108 0.82750 0.74460 0.97474 1.00884 1.13714 0.11102 0.21908 0.44537 1.15976 0.83028 0.87952 0.78383 0.96521 1.04107 0.91635 0.06316 0.17229 0.30129 1.17432 0.81398 0.76077 0.29144 0.88225 0.88104 0.83658 -0.09808 -0.01072 0.18967 1.17444 0.81410 0.77669 0.30434 0.89004 0.83101 0.80825 -0.11134 0.07700 0.18456 1.17432 0.81396 0.76092 0.38939 0.85583 0.91087 0.83958 -0.03219 0.06998 0.20892 1.17424 0.81421 0.72258 0.63351 0.85214 0.90365 0.92906 0.06639 0.15521 0.19594 1.17431 0.81407 0.74256 0.55516 0.89635 0.92231 0.81853 0.14943 0.23107 0.26158 1.17443 0.81406 0.75778 0.38789 0.89806 0.89594 0.77301 -0.14126 -0.22078 0.16951 1.17437 0.81406 0.75089 0.55377 0.91555 0.92679 0.77556 0.01878 0.18662 0.23268 1.17438 0.81409 0.74913 0.55239 0.92157 0.90148 0.79115 0.12707 0.07730 0.24461 1.17434 0.81426 0.71411 0.78608 0.91475 0.80348 0.91252 0.22420 0.13357 0.23002 1.17419 0.81432 0.72292 0.73606 0.87604 0.92872 0.92605 0.15745 0.24909 0.23274 0.50497 0.23697 0.50902 0.27952 0.49069 0.20098 0.51503 0.24607 0.51316 0.23948 0.51157 0.22542 0.50872 0.22407 0.51562 0.25521 0.50789 0.26026 0.51182 0.26700 0.50801 0.26035 0.46354 0.40318</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S 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="25">-0.060140 -0.458525 -0.112743 0.278770 0.250906 0.008421 -0.446928 -0.565378 0.491352 -0.349065 -0.353184 -0.707342 -0.817583 0.258051 0.211463 0.308334 0.238892 0.247358 0.263011 0.267212 0.229173 0.231842 0.221177 0.231644 0.133283</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10543366e+00 -1.93559558e+00 9.41303529e-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">-2.8097 -4.9198 0.2393</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6706</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.3448 -77.1529 -88.0564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.0328 -1.0197 -4.1930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1601 7.0318 -3.8717 -14.0328 -1.0197 -4.1930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-178.0831 -38.9252 12.4550 -49.4917 -62.6938 -8.4767 -32.5693 -9.2134 8.2517 0.8512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4387.7290 -664.5466 -185.0263 -470.3144 -131.2791 -248.1922 12.4572 -107.3463 37.3203 -891.3379 -770.9154 -156.4310 -6.8337 -27.0490 -84.1614</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">-895.0939707</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.223E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.197E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3494484,5.2279633,-2.8785149,-10.433065,-0.7581589,-3.1173864</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1054337 -1.9355956 0.0941304</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="4.11933071"
                        y3="1.63451801"
                        z3="0.34497633">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016252 -0.000007641 -0.000006045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003349 0.000030289 -0.000040011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000039850 0.000026047 0.000016880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005766 0.000024981 0.000057935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019889 -0.000023083 -0.000009939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004292 -0.000036138 -0.000037002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012981 -0.000059575 0.000031833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011310 0.000014279 0.000016295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003072 -0.000018192 0.000003833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005081 0.000009397 -0.000021193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014019 0.000007439 -0.000013684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004288 0.000087367 0.000028991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023192 -0.000000590 -0.000008752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000867 0.000009598 0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001047 0.000018373 -0.000007491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010500 -0.000017317 0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004019 -0.000010362 0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000405 0.000004424 -0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007651 -0.000001713 0.000000799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005333 -0.000015976 -0.000011237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006942 0.000002774 -0.000000832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001943 0.000009013 -0.000001207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006098 -0.000008310 -0.000003281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002768 0.000002332 0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000055474 -0.000047416 -0.000007923</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5272986"
                        y3="-1.50204811"
                        z3="0.35208202"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.15678526"
                        y3="0.59186495"
                        z3="-0.26885128"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.67006248"
                        y3="-0.81425379"
                        z3="0.09343366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.59448821"
                        y3="-0.61982239"
                        z3="0.12137157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25509457"
                        y3="0.50157615"
                        z3="-0.29716202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03085614"
                        y3="-1.02818623"
                        z3="0.32524882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02606228"
                        y3="-1.19535478"
                        z3="0.15625934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.99762155"
                        y3="-0.22490807"
                        z3="-0.1823059"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22896407"
                        y3="1.46763474"
                        z3="-0.63404458"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58380699"
                        y3="1.09003575"
                        z3="-0.57122701"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.03961857"
                        y3="-0.10845466"
                        z3="-0.39207632"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47865065"
                        y3="-0.56310222"
                        z3="-0.1393556"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.26637738"
                        y3="-1.03808729"
                        z3="1.4086782"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.16465583"
                        y3="-2.06787379"
                        z3="-0.04197758"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61517553"
                        y3="-2.47262599"
                        z3="0.64800229"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.33160148"
                        y3="-2.20405522"
                        z3="0.45594609"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.92938085"
                        y3="2.47636822"
                        z3="-0.9335492"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.05930677"
                        y3="-0.51236698"
                        z3="-0.28828447"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.79522809"
                        y3="-0.01807574"
                        z3="-1.462915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35606195"
                        y3="1.82513667"
                        z3="-0.82806774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.9447967"
                        y3="-0.44954641"
                        z3="-1.13639677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65164353"
                        y3="-1.6007607"
                        z3="0.19464506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.02361929"
                        y3="0.1076018"
                        z3="0.55126565"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7626443"
                        y3="1.85008708"
                        z3="0.06720445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2S)]</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="4.11933"
                        y3="1.63452"
                        z3="0.34498"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.5273"
                        y3="-1.50205"
                        z3="0.35208"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.15679"
                        y3="0.59187"
                        z3="-0.26885"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.67006"
                        y3="-0.81425"
                        z3="0.09343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.59449"
                        y3="-0.61982"
                        z3="0.12137"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2551"
                        y3="0.50158"
                        z3="-0.29716"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03086"
                        y3="-1.02819"
                        z3="0.32525"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02606"
                        y3="-1.19536"
                        z3="0.15626"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.99762"
                        y3="-0.22491"
                        z3="-0.18231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22896"
                        y3="1.46764"
                        z3="-0.63405"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58381"
                        y3="1.09004"
                        z3="-0.57123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.03962"
                        y3="-0.10846"
                        z3="-0.39208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47865"
                        y3="-0.5631"
                        z3="-0.13936"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.26638"
                        y3="-1.03809"
                        z3="1.40868"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.16466"
                        y3="-2.06787"
                        z3="-0.04198"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61518"
                        y3="-2.47263"
                        z3="0.6480"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3316"
                        y3="-2.20405"
                        z3="0.45595"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.92938"
                        y3="2.47637"
                        z3="-0.93355"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.05931"
                        y3="-0.51237"
                        z3="-0.28828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.79523"
                        y3="-0.01808"
                        z3="-1.46292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.35606"
                        y3="1.82514"
                        z3="-0.82807"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.9448"
                        y3="-0.44955"
                        z3="-1.1364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65164"
                        y3="-1.60076"
                        z3="0.19465"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.02362"
                        y3="0.1076"
                        z3="0.55127"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.76264"
                        y3="1.85009"
                        z3="0.0672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H12N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18539999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5051.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=000262551-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=3GB</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">000262551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 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="25">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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="25">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">0.000140 0.000040 0.112908 0.034105</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.755078e-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">821.0898314782</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="4.119331"
                                 y3="1.634518"
                                 z3="0.344976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.527299"
                                 y3="-1.502048"
                                 z3="0.352082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.156785"
                                 y3="0.591865"
                                 z3="-0.268851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.670062"
                                 y3="-0.814254"
                                 z3="0.093434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.594488"
                                 y3="-0.619822"
                                 z3="0.121372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.255095"
                                 y3="0.501576"
                                 z3="-0.297162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.030856"
                                 y3="-1.028186"
                                 z3="0.325249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.026062"
                                 y3="-1.195355"
                                 z3="0.156259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.997622"
                                 y3="-0.224908"
                                 z3="-0.182306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.228964"
                                 y3="1.467635"
                                 z3="-0.634045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.583807"
                                 y3="1.090036"
                                 z3="-0.571227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.039619"
                                 y3="-0.108455"
                                 z3="-0.392076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.478651"
                                 y3="-0.563102"
                                 z3="-0.139356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.266377"
                                 y3="-1.038087"
                                 z3="1.408678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.164656"
                                 y3="-2.067874"
                                 z3="-0.041978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.615176"
                                 y3="-2.472626"
                                 z3="0.648002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.331601"
                                 y3="-2.204055"
                                 z3="0.455946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.929381"
                                 y3="2.476368"
                                 z3="-0.933549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.059307"
                                 y3="-0.512367"
                                 z3="-0.288284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.795228"
                                 y3="-0.018076"
                                 z3="-1.462915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.356062"
                                 y3="1.825137"
                                 z3="-0.828068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.944797"
                                 y3="-0.449546"
                                 z3="-1.136397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.651644"
                                 y3="-1.600761"
                                 z3="0.194645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.023619"
                                 y3="0.107602"
                                 z3="0.551266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.762644"
                                 y3="1.850087"
                                 z3="0.067204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.768731 0.000000 3.200092 2.272946 0.000000 5.384983 1.404860 2.333622 0.000000 3.392179 1.403724 1.346122 2.273053 0.000000 4.564154 2.246813 1.415047 1.433936 2.203103 0.000000 2.876658 2.548149 2.547482 3.714337 1.507143 3.677641 0.000000 6.768283 2.579159 3.674968 1.409937 3.666175 2.494291 5.062502 0.000000 7.374721 3.787047 4.234821 2.416795 4.619053 2.839441 6.102902 1.414328 0.000000 5.439723 3.588304 2.567516 2.459393 3.591659 1.412509 5.029457 2.889890 2.489362 0.000000 6.787337 4.153358 3.785714 2.780380 4.567434 2.417498 6.067534 2.462382 1.432334 1.407880 0.000000 1.894084 3.851268 2.969236 4.786958 2.550253 4.338861 1.542097 6.186640 7.041330 5.504596 6.733368 0.000000 8.887598 5.116900 5.754030 3.823953 6.078998 4.358540 7.538226 2.549966 1.519759 3.863816 2.551433 8.534137 0.000000 3.000302 2.972239 3.149798 4.156383 2.151120 4.204904 1.108777 5.440882 6.513845 5.537098 6.532502 2.169063 7.912489 0.000000 3.843025 2.726003 3.340244 4.036702 2.142187 4.285077 1.110725 5.267271 6.433497 5.670473 6.580070 2.174270 7.790633 1.781912 0.000000 5.407362 1.018485 3.244236 2.170157 2.160850 3.239843 2.833035 2.974789 4.335200 4.535433 4.940908 4.289275 5.496662 3.108922 2.672030 0.000000 7.507428 2.945660 4.528944 2.196286 4.246870 3.492777 5.491420 1.095738 2.183569 3.985624 3.459729 6.760409 2.767117 5.796942 5.520445 2.965217 0.000000 5.275683 4.427478 2.888817 3.456897 4.131485 2.181617 5.435986 3.983960 3.484089 1.094073 2.188680 5.627207 4.739877 5.953302 6.181114 5.420286 5.079693 0.000000 2.427692 4.682802 4.055784 5.750001 3.490607 5.410271 2.181079 7.132079 8.062752 6.601690 7.814406 1.101672 9.539256 2.524017 2.463731 4.946670 7.618478 6.724083 0.000000 2.470745 4.021908 2.959594 4.795304 2.777647 4.246662 2.191373 6.155902 6.915602 5.304420 6.535680 1.102085 8.396781 3.092920 2.572616 4.538008 6.782224 5.368837 1.794987 0.000000 7.569271 5.248181 4.711632 3.876873 5.602429 3.413161 7.089733 3.444005 2.179030 2.165640 1.096685 7.656694 2.727309 7.553660 7.635001 6.034922 4.351161 2.514758 8.750642 7.412248 0.000000 9.417866 5.767769 6.250318 4.463055 6.661323 4.858215 8.129100 3.278140 2.179964 4.211337 2.874718 9.021646 1.106471 8.616680 8.341461 6.179825 3.527414 4.972493 10.040186 8.756758 2.791653 0.000000 9.349847 5.182276 6.225776 4.059782 6.323114 4.898095 7.704914 2.656974 2.184228 4.670816 3.478922 8.837945 1.103730 8.030289 7.833820 5.357712 2.411398 5.634807 9.783680 8.752259 3.802795 1.784070 0.000000 9.271869 5.783022 6.253359 4.473577 6.671828 4.859410 8.137301 3.292275 2.180219 4.201673 2.859694 9.114760 1.106252 8.412597 8.493084 6.201850 3.549620 4.957672 10.136794 9.046811 2.762831 1.778998 1.784390 0.000000 1.401509 4.039150 2.067568 4.345443 2.732759 3.325356 2.902237 5.675769 6.127685 4.070744 5.437813 2.382748 7.635607 3.224104 3.940045 4.861563 6.522156 3.876182 3.313944 2.626314 6.183906 8.132749 8.179013 7.993526 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2S</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="3.878605"
                                 y3="-1.085795"
                                 z3="-0.398547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.040149"
                                 y3="1.616654"
                                 z3="-0.114067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.791073"
                                 y3="-0.477889"
                                 z3="0.18299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.163251"
                                 y3="0.774616"
                                 z3="-0.057086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.107456"
                                 y3="0.822083"
                                 z3="0.034599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.621678"
                                 y3="-0.539685"
                                 z3="0.131282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.49667"
                                 y3="1.405496"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.54899"
                                 y3="1.019321"
                                 z3="-0.145236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.419937"
                                 y3="-0.090285"
                                 z3="-0.042527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.495331"
                                 y3="-1.644935"
                                 z3="0.232928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.879526"
                                 y3="-1.403542"
                                 z3="0.144267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.567015"
                                 y3="0.482463"
                                 z3="0.616851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.925871"
                                 y3="0.096055"
                                 z3="-0.126828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.781638"
                                 y3="1.630299"
                                 z3="-1.047628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.49428"
                                 y3="2.372377"
                                 z3="0.546724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.048266"
                                 y3="2.627995"
                                 z3="-0.234213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.951666"
                                 y3="2.028187"
                                 z3="-0.289048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.098553"
                                 y3="-2.654414"
                                 z3="0.376153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.538373"
                                 y3="1.001033"
                                 z3="0.651951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.282943"
                                 y3="0.18018"
                                 z3="1.637889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.575312"
                                 y3="-2.247855"
                                 z3="0.220004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.423836"
                                 y3="-0.23872"
                                 z3="0.802814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.198619"
                                 y3="1.152948"
                                 z3="-0.290549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.357586"
                                 y3="-0.494907"
                                 z3="-0.956394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.543122"
                                 y3="-1.485293"
                                 z3="-0.253246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18539999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)12-10(11-8)4-5-13/h2-3,6,12-13H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,12,8,9,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25SNN2C3C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s4;s8;s6;s9s10;s1s7;s9;s7;s7;s2;s8;s10;s12;s12;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0512302 0.3223309 0.2843426</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= 5671 NPrTT= 28274 LenC2= 5159 LenP2D= 17372.</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= 162 RedAO= T EigKep= 5.43D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25.</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">-894.881274203570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.901760087635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020485884065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.028483422547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126723334912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-894.651516742101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.376966680446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.056146769009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404630026908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093082955327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036936186317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093877392832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794437506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093921035200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043642367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093926583432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005548232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924666446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001916986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924760440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924825431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924933086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924950892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924951474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924951505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.093924951499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-895.093924951</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">8.915205389536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.743472594160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.135768298776e+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=89431042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99544 IEndB=       99544 NGot=   402653184 MDV=   315387435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387435 LenY=   315360750</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=  13203 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652768 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=89338994.</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= 13203 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.70D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.05D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 4.15D-01 5.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 2.08D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.06D-08 2.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.07D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 7.18D-16 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 361 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 138.88 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">207.555 9.679 136.454 -0.640 0.347 72.633</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.244 24.647 292.464 -2.431 -3.126 117.810</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">PT935S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 11:04:48 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-88.04620 -14.06037 -13.99740 -9.97997 -9.95037 -9.93083 -9.92618 -9.92393 -9.92022 -9.91364 -9.90781 -9.90294 -9.89543 -7.64860 -5.67157 -5.66708 -5.65759 -0.94327 -0.81305 -0.77884 -0.73729 -0.69401 -0.68083 -0.64823 -0.61502 -0.57780 -0.56565 -0.53835 -0.52791 -0.48884 -0.45731 -0.43115 -0.41974 -0.40794 -0.39240 -0.38958 -0.37818 -0.37149 -0.36368 -0.34414 -0.33833 -0.32314 -0.31875 -0.31053 -0.29405 -0.27660 -0.27355 -0.22232 -0.21006 -0.20181 -0.17746</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.05310 -0.02315 0.00047 0.02078 0.04182 0.07436 0.08189 0.09484 0.10244 0.10707 0.11816 0.12678 0.14152 0.14645 0.15118 0.15597 0.16387 0.17671 0.17814 0.18096 0.18888 0.19427 0.20779 0.21104 0.23576 0.24502 0.26461 0.26693 0.27893 0.28783 0.29635 0.30591 0.31040 0.32465 0.33496 0.34527 0.36049 0.36417 0.36789 0.37453 0.37853 0.39139 0.39207 0.40320 0.40994 0.42148 0.42783 0.44058 0.45199 0.46691 0.49499 0.50224 0.51199 0.51866 0.52302 0.56728 0.56970 0.59466 0.60753 0.61723 0.62856 0.63385 0.66146 0.67848 0.71306 0.77092 0.78606 0.79579 0.81161 0.83838 0.88427 0.88851 0.92503 0.94919 0.95780 0.97600 0.97806 1.01555 1.01954 1.04090 1.06522 1.07595 1.10185 1.10529 1.13071 1.15417 1.17964 1.20253 1.26853 1.31146 1.36061 1.41808 1.43260 1.52996 5.14840 5.17508 5.18512 7.35894 22.32718 22.45918 22.53563 22.56549 22.57978 22.62467 22.63985 22.64960 22.69731 22.77994 31.47857 31.57766 191.58586</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S 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="25">-0.060134 -0.458555 -0.112727 0.278817 0.250862 0.008476 -0.446958 -0.565366 0.491289 -0.349055 -0.353062 -0.707302 -0.817583 0.258052 0.211473 0.308317 0.238853 0.247336 0.263005 0.267200 0.229139 0.231852 0.221172 0.231648 0.133251</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.073117 -0.150238 -0.112727 0.278817 0.250862 0.008476 0.022567 -0.326513 0.491289 -0.101719 -0.123923 -0.177097 -0.132911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.31130358e+00 1.79785025e+00 1.61980547e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07554983e+02 9.67920921e+00 1.36454306e+02 -6.40442430e-01 3.47015703e-01 7.26332323e+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">-14.2611 -8.2148 -6.4560 -0.0009 -0.0004 0.0012 3.2532 58.0541 72.2437</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">-11.2600 58.0492 72.2427 100.0022 151.2260 182.6460 230.8331 279.1624 302.5588 353.9970 386.5629 428.3339 433.1948 467.6748 526.4525 579.1026 593.7874 609.3279 617.8775 646.3658 682.3527 754.7135 759.8505 771.1392 822.6958 834.3036 865.0121 925.1154 939.4742 947.3069 960.0546 1003.3261 1005.6407 1037.9190 1045.4504 1128.2171 1153.0952 1164.1509 1182.1252 1217.9227 1232.2244 1269.4647 1288.3615 1293.6702 1324.8137 1380.2419 1385.3692 1398.9190 1441.1046 1442.2105 1454.4865 1469.2159 1472.8862 1492.5210 1530.0082 1591.5760 1641.9660 2253.7733 2958.8468 2975.3648 3009.7849 3041.8874 3053.3554 3081.6255 3112.9664 3127.6994 3135.1274 3166.0469 3594.4625</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">5.3694 1.0904 4.5757 3.8640 3.2976 4.4817 3.0964 3.0668 3.0842 3.8510 3.1815 3.7005 3.0357 1.2026 3.1173 4.1832 1.3251 2.8775 4.5300 3.8661 4.0416 4.4879 1.3451 3.5869 1.4335 3.8450 1.4769 2.1149 2.6987 2.6506 1.3364 1.5317 2.3035 2.9430 1.5409 1.5350 1.7902 1.2010 1.4615 2.1954 1.3491 2.2418 2.4118 1.2876 1.6770 2.5148 3.4540 1.2664 1.2829 1.1179 3.0410 1.0466 1.2822 2.7613 3.9522 7.2063 7.3388 1.0374 1.0606 1.0371 1.0953 1.0606 1.0977 1.0987 1.1074 1.0891 1.0924 1.0959 1.0813</array>
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