<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190744</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.51397"
                        y3="1.71367"
                        z3="0.40115"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7601"
                        y3="-2.04547"
                        z3="0.26263"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.58149"
                        y3="-1.78707"
                        z3="-0.48026"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9257"
                        y3="0.02187"
                        z3="0.42703"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.13712"
                        y3="0.10855"
                        z3="-0.28431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.54778"
                        y3="0.04219"
                        z3="0.14782"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.79631"
                        y3="1.43218"
                        z3="0.19554"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74708"
                        y3="-0.45252"
                        z3="-0.01097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82386"
                        y3="-0.69078"
                        z3="0.28803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24163"
                        y3="2.35844"
                        z3="0.08588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78573"
                        y3="0.48551"
                        z3="-0.12059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53886"
                        y3="1.88324"
                        z3="-0.07299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03173"
                        y3="-2.75283"
                        z3="0.40282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76037"
                        y3="-0.95845"
                        z3="-0.37238"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9218"
                        y3="-1.52673"
                        z3="-0.04588"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.04404"
                        y3="3.43009"
                        z3="0.12338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.37919"
                        y3="2.57565"
                        z3="-0.16264"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.48709"
                        y3="-2.50859"
                        z3="1.36816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.70729"
                        y3="-3.79772"
                        z3="0.35037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.69828"
                        y3="-2.48423"
                        z3="-0.42329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 6 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.17349999999993</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/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/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-24974.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=000190744.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190744</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 5 5 6 6 6 7 8 8 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 7 9 13 14 9 11 14 7 8 9 10 11 15 12 16 12 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7414 1.7527 1.3564 1.4619 1.1715 1.3196 1.4125 1.2388 1.4128 1.3952 1.4783 1.3955 1.4038 1.0889 1.3906 1.0904 1.4202 1.0925 1.0949 1.0954 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 9 1 11 7 7 8 1 1 6 6 6 11 2 2 4 7 7 12 5 5 8 10 10 11 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 13 9 14 8 9 9 6 10 10 11 15 15 4 6 6 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">94.4404 116.1402 109.0082 136.0077 121.0604 109.4366 129.5031 109.5338 129.1645 121.3018 117.2979 120.1564 122.5457 125.4928 116.9261 117.581 118.4242 120.9908 120.585 122.5875 115.6492 121.7633 120.1524 120.6844 119.1633 109.7774 101.4983 109.7842 112.2213 110.9342 112.2218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A32 A33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">194.4517</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9884</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 4 4 13 13 9 9 9 1 1 14 14 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 5 5 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">4 7 7 9 9 13 13 13 9 9 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">9 6 10 4 6 18 19 20 2 6 8 12 1 10 1 10 11 15 11 15 2 4 2 4 12 16 12 16 5 12 5 12 11 17 11 17 10 17 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-0.0016 0.0013 -179.9999 0.001 179.993 -61.1268 179.9742 61.0717 179.9936 0.0016 0.0508 -179.9554 179.9988 -0.0001 -0.0006 -179.9995 -0.0013 -179.9959 179.9979 0.0034 -179.9934 -0.0007 0.0073 180.0 -179.9954 0.0011 0.0033 179.9998 179.9931 -0.0004 -0.0125 179.994 -0.0049 179.9938 179.9986 -0.0027 -179.9903 0.011 0.0036 -179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 5050 NPrTT= 25962 LenC2= 4544 LenP2D= 15460.</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= 160 RedAO= T EigKep= 5.10D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 9 out of a maximum of 104</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="54">0.00873 0.01492 0.01533 0.01545 0.01784 0.01837 0.01891 0.01969 0.01995 0.02036 0.02097 0.02149 0.02181 0.02230 0.02270 0.09993 0.10175 0.10632 0.13073 0.14243 0.16000 0.16000 0.16009 0.16020 0.16032 0.16789 0.22516 0.23572 0.24515 0.24747 0.25069 0.25169 0.25788 0.28933 0.30831 0.34174 0.34229 0.34248 0.34523 0.34742 0.34905 0.35480 0.38085 0.39433 0.42190 0.42921 0.43963 0.45322 0.46906 0.51385 0.54748 0.59719 0.88674 1.05786</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52918722D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176568 0.00000265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000181 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="94">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="94">3.45921 3.42931 2.60349 2.80025 2.30293 2.52903 2.63826 2.30239 2.69115 2.66711 2.76131 2.66773 2.67266 2.06774 2.65735 2.06704 2.70018 2.06728 2.08512 2.07656 2.08514 1.60454 2.02487 1.88878 2.66273 2.10973 1.93129 2.24216 1.92046 2.25534 2.10738 2.06677 2.09646 2.11996 2.12928 2.07421 2.07970 2.06823 2.11896 2.09600 2.11825 2.06219 2.10275 2.11151 2.10390 2.06777 1.92248 1.82622 1.92246 1.94321 1.90529 1.94327 3.25208 3.14172 -0.00044 0.00044 -3.14126 0.00014 -3.14152 -1.05187 3.14108 1.05078 -3.14131 0.00035 0.00069 -3.14114 -3.14150 0.00018 -0.00032 3.14136 0.00006 3.14134 -3.14103 0.00024 -3.14155 -0.00002 -0.00041 3.14112 3.14141 -0.00034 -0.00029 3.14114 3.14115 -0.00019 -0.00012 -3.14146 0.00016 -3.14139 -3.14128 0.00036 -3.14127 0.00028 0.00008 -3.14155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="94">-0.00079 0.00033 -0.00006 -0.00009 0.00046 0.00010 -0.00005 -0.00018 -0.00006 -0.00001 -0.00018 -0.00015 -0.00010 -0.00001 -0.00007 -0.00002 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00010 -0.00011 0.00012 -0.00002 -0.00006 0.00011 -0.00005 -0.00025 0.00015 0.00010 -0.00004 0.00001 0.00003 0.00000 0.00009 -0.00009 -0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00007 -0.00004 0.00000 0.00004 -0.00001 -0.00010 -0.00001 0.00005 0.00001 0.00005 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="94">-0.00437 -0.00046 -0.00064 -0.00006 0.00049 -0.00019 0.00022 -0.00004 0.00015 -0.00002 0.00047 0.00015 -0.00008 0.00000 -0.00010 0.00003 0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00063 -0.00018 0.00089 0.00275 -0.00001 -0.00036 0.00037 -0.00050 0.00072 -0.00023 0.00020 -0.00002 -0.00018 0.00012 0.00056 -0.00068 0.00020 -0.00024 0.00005 0.00013 0.00001 -0.00014 -0.00001 0.00005 -0.00004 -0.00002 0.00012 -0.00002 -0.00005 0.00004 -0.00006 -0.00134 0.00024 -0.00014 0.00016 0.00008 -0.00005 0.00003 0.00006 0.00006 0.00008 0.00018 0.00010 -0.00017 -0.00024 -0.00010 -0.00002 -0.00013 -0.00006 0.00001 -0.00003 0.00005 0.00001 -0.00005 0.00002 -0.00009 -0.00002 0.00010 0.00006 0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00002 -0.00004 0.00005 0.00000 0.00004 0.00010 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="94">-0.00116 0.00143 0.00023 -0.00013 0.00025 0.00033 -0.00059 -0.00045 0.00008 0.00006 -0.00080 -0.00023 -0.00014 0.00003 -0.00005 -0.00002 -0.00005 0.00003 0.00004 -0.00005 0.00005 -0.00014 -0.00015 0.00063 0.00114 -0.00022 0.00064 -0.00042 -0.00065 0.00022 0.00043 -0.00024 0.00007 0.00017 0.00020 0.00028 -0.00048 -0.00023 0.00023 0.00000 -0.00044 0.00003 0.00041 -0.00014 -0.00006 0.00020 -0.00005 -0.00049 -0.00006 0.00031 -0.00006 0.00032 0.00000 -0.00008 0.00059 -0.00063 -0.00027 0.00010 -0.00019 0.00014 0.00008 0.00001 -0.00071 -0.00043 -0.00021 -0.00002 0.00041 0.00009 0.00050 0.00018 -0.00004 0.00007 -0.00015 -0.00004 0.00023 -0.00004 0.00033 0.00006 -0.00043 -0.00026 -0.00004 0.00013 0.00015 -0.00005 0.00003 -0.00017 -0.00005 0.00011 -0.00022 -0.00006 -0.00009 -0.00025 0.00010 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="94">-0.00553 0.00098 -0.00041 -0.00019 0.00074 0.00013 -0.00037 -0.00049 0.00022 0.00004 -0.00033 -0.00008 -0.00022 0.00002 -0.00015 0.00002 0.00007 0.00002 0.00002 -0.00004 0.00002 0.00049 -0.00033 0.00153 0.00388 -0.00023 0.00029 -0.00005 -0.00115 0.00094 0.00020 -0.00004 0.00005 0.00000 0.00032 0.00084 -0.00116 -0.00004 -0.00002 0.00005 -0.00031 0.00004 0.00027 -0.00015 -0.00001 0.00017 -0.00007 -0.00037 -0.00008 0.00026 -0.00002 0.00026 -0.00134 0.00017 0.00045 -0.00047 -0.00019 0.00005 -0.00016 0.00020 0.00014 0.00008 -0.00054 -0.00033 -0.00039 -0.00026 0.00031 0.00006 0.00037 0.00012 -0.00003 0.00004 -0.00009 -0.00002 0.00018 -0.00002 0.00024 0.00004 -0.00034 -0.00020 -0.00003 0.00011 0.00009 -0.00004 0.00002 -0.00011 -0.00003 0.00007 -0.00017 -0.00007 -0.00005 -0.00015 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="94">3.45368 3.43029 2.60308 2.80005 2.30367 2.52916 2.63789 2.30190 2.69137 2.66715 2.76098 2.66765 2.67243 2.06776 2.65719 2.06705 2.70024 2.06731 2.08514 2.07651 2.08516 1.60503 2.02454 1.89031 2.66662 2.10950 1.93157 2.24211 1.91932 2.25629 2.10758 2.06672 2.09651 2.11995 2.12960 2.07504 2.07854 2.06819 2.11894 2.09605 2.11794 2.06223 2.10301 2.11136 2.10389 2.06794 1.92242 1.82585 1.92238 1.94347 1.90527 1.94352 3.25074 3.14188 0.00001 -0.00003 -3.14145 0.00019 3.14151 -1.05167 3.14121 1.05086 3.14134 0.00002 0.00031 -3.14141 -3.14119 0.00024 0.00005 3.14148 0.00004 3.14138 -3.14113 0.00022 -3.14137 -0.00005 -0.00017 3.14116 3.14108 -0.00054 -0.00032 3.14125 3.14123 -0.00024 -0.00011 -3.14158 0.00012 -3.14132 -3.14145 0.00030 -3.14132 0.00013 0.00016 -3.14158</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">0.000790 0.000117 0.008608 0.001765</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.765281e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 5 5 6 6 6 7 8 8 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 7 9 13 14 9 11 14 7 8 9 10 11 15 12 16 12 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8305 1.8147 1.3777 1.4818 1.2187 1.3383 1.3961 1.2184 1.4241 1.4114 1.4612 1.4117 1.4143 1.0942 1.4062 1.0938 1.4289 1.094 1.1034 1.0989 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0008|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 9 1 11 7 7 8 1 1 6 6 6 11 2 2 4 7 7 12 5 5 8 10 10 11 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 13 9 14 8 9 9 6 10 10 11 15 15 4 6 6 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">91.9336 116.0163 108.2192 152.5634 120.8788 110.6547 128.4665 110.0345 129.2217 120.7439 118.4171 120.1182 121.4646 121.9986 118.8434 119.158 118.5008 121.4075 120.0917 121.3667 118.1548 120.4786 120.9809 120.5445 118.4747 110.1501 104.6344 110.1487 111.3377 109.1652 111.341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">186.3304</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 4 4 13 13 9 9 9 1 1 14 14 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 2 2 2 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 7 7 9 9 13 13 13 9 9 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">9 6 10 4 6 18 19 20 2 6 8 12 1 10 1 10 11 15 11 15 2 4 2 4 12 16 12 16 5 12 5 12 11 17 11 17 10 17 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-0.0252 0.0251 -179.9807 0.0079 180.004 -60.2676 179.9704 60.2051 180.0162 0.0201 0.0398 -179.9743 -179.9949 0.0103 -0.0186 179.9867 0.0037 179.9855 -179.968 0.0138 -179.9975 -0.0013 -0.0235 179.9728 179.9898 -0.0195 -0.0165 179.9742 179.9745 -0.0112 -0.007 -179.9927 0.009 -179.9883 -179.9818 0.0208 -179.9812 0.0162 0.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.513974"
                                 y3="1.713671"
                                 z3="0.401149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.760095"
                                 y3="-2.045465"
                                 z3="0.262629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.581489"
                                 y3="-1.78707"
                                 z3="-0.480256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.925697"
                                 y3="0.021874"
                                 z3="0.427033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.137118"
                                 y3="0.108546"
                                 z3="-0.284308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.54778"
                                 y3="0.042191"
                                 z3="0.147816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.796305"
                                 y3="1.432179"
                                 z3="0.195541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.747079"
                                 y3="-0.45252"
                                 z3="-0.01097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.823858"
                                 y3="-0.690781"
                                 z3="0.288028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.241625"
                                 y3="2.358441"
                                 z3="0.085883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.785734"
                                 y3="0.485512"
                                 z3="-0.120588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.538864"
                                 y3="1.883241"
                                 z3="-0.072991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.031734"
                                 y3="-2.752833"
                                 z3="0.402819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.760366"
                                 y3="-0.958453"
                                 z3="-0.372378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.921795"
                                 y3="-1.526729"
                                 z3="-0.045882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.044044"
                                 y3="3.43009"
                                 z3="0.123376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.379193"
                                 y3="2.575648"
                                 z3="-0.162644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.487094"
                                 y3="-2.508587"
                                 z3="1.36816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.707293"
                                 y3="-3.797721"
                                 z3="0.350373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.698275"
                                 y3="-2.484234"
                                 z3="-0.423291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.17349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0054912 0.3844973 0.2786410</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">0.74111 1.22724 0.97892 1.00610 1.10930 0.82895 1.79307 1.79196 1.80980 0.21121 0.21146 0.20870 0.63827 0.62543 0.85054 0.32279 0.33470 0.86016 1.13230 0.85937 0.94696 0.88468 1.13331 1.01442 1.29974 0.32420 0.19713 0.46525 1.13254 0.85909 0.99208 0.81040 1.08757 1.12572 1.17505 0.27816 0.24969 0.37999 1.15995 0.83009 0.88833 0.89729 1.09567 0.83230 0.93686 0.31002 0.10663 0.36768 1.15935 0.83083 0.85513 0.62877 1.00429 0.98432 1.05938 0.06754 0.09328 0.34683 1.17427 0.81383 0.75111 0.42947 0.91723 0.89857 0.82291 -0.12705 -0.28222 0.20958 1.17428 0.81382 0.73821 0.71998 0.88433 0.93772 0.82102 0.01008 0.05333 0.28142 1.17430 0.81397 0.74934 0.55219 0.90859 0.95003 0.78571 0.11444 0.19707 0.22388 1.17436 0.81392 0.78109 0.23337 0.91079 0.80550 0.83411 0.13366 -0.03092 0.19050 1.17432 0.81410 0.75058 0.51820 0.91091 0.95062 0.77732 -0.04951 0.14884 0.21595 1.17436 0.81412 0.76618 0.33685 0.80733 0.94472 0.83363 -0.02584 -0.17656 0.21671 1.17436 0.81407 0.75470 0.54807 0.94150 0.91344 0.76811 0.13339 0.09695 0.22928 1.17435 0.81427 0.75493 0.67573 0.76315 0.89394 0.98497 0.08395 0.15934 0.19794 1.17443 0.81428 0.79012 0.30330 0.86244 0.86639 0.82482 0.09492 0.15912 0.13841 0.51122 0.20940 0.51521 0.23228 0.51186 0.22387 0.51314 0.24313 0.51529 0.25114 0.51314 0.24311</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9944 0.2197 0.1198</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.5611 -75.9189 -88.3373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3616 1.3026 -1.2736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.9553 11.6869 -0.7316 12.3616 1.3026 -1.2736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.2043 -9.7929 -26.0690 -19.9718 -3.4919 -3.9429 10.0453 -12.4989 -3.7322 -0.4483</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3530.7122 -1213.4394 -145.7002 274.8893 228.0956 148.9450 -24.2856 181.7830 -16.9152 -743.2703 -550.6871 -262.7234 -32.3653 57.3625 15.9668</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="-2.585847"
                                 y3="1.768119"
                                 z3="0.410599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.794151"
                                 y3="-2.075958"
                                 z3="0.265987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.897831"
                                 y3="-1.629762"
                                 z3="-0.514777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.973693"
                                 y3="-0.020717"
                                 z3="0.432835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.117587"
                                 y3="0.012844"
                                 z3="-0.283307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.576091"
                                 y3="0.040322"
                                 z3="0.150738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.813104"
                                 y3="1.443773"
                                 z3="0.197618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.730485"
                                 y3="-0.468669"
                                 z3="-0.009781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.828988"
                                 y3="-0.698877"
                                 z3="0.288605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.254729"
                                 y3="2.360174"
                                 z3="0.08426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.800955"
                                 y3="0.448672"
                                 z3="-0.123136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.557624"
                                 y3="1.855871"
                                 z3="-0.075624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.099803"
                                 y3="-2.761629"
                                 z3="0.410704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.962425"
                                 y3="-0.857994"
                                 z3="-0.394319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.898384"
                                 y3="-1.54937"
                                 z3="-0.043921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.085051"
                                 y3="3.440222"
                                 z3="0.118416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.409714"
                                 y3="2.535883"
                                 z3="-0.166568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.564794"
                                 y3="-2.494136"
                                 z3="1.374926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.857332"
                                 y3="-3.832526"
                                 z3="0.367169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.77578"
                                 y3="-2.469244"
                                 z3="-0.410923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.17349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.927420 0.000000 8.270874 6.752134 0.000000 1.830534 2.375536 8.089988 0.000000 6.007633 5.365631 2.433311 6.133326 0.000000 2.663068 2.444503 5.761590 2.414913 3.719194 0.000000 1.814712 3.654537 6.524485 2.620727 4.210603 1.424095 0.000000 4.022188 3.005531 4.355449 3.757327 2.450495 1.411374 2.466397 0.000000 2.583367 1.377708 6.838280 1.338302 5.030132 1.461223 2.373025 2.587070 0.000000 2.919914 4.889806 6.151165 4.026519 3.720352 2.465034 1.411703 2.870111 3.706942 0.000000 4.611924 4.410212 3.750189 4.829772 1.396109 2.427366 2.815388 1.414309 3.829215 2.467319 0.000000 4.172825 5.177874 4.847626 4.930816 2.423502 2.810729 2.421742 2.468193 4.257762 1.406208 1.428872 0.000000 4.558812 1.481827 8.130178 2.743900 6.843631 3.779898 4.791639 4.483924 2.425865 6.131256 5.882894 6.576430 0.000000 7.101002 5.920947 1.218656 7.035265 1.218373 4.658560 5.334247 3.277939 5.833710 4.932814 2.540250 3.640013 7.358461 0.000000 4.832410 2.760993 4.027872 4.190115 2.724460 2.176945 3.456362 1.094199 2.876190 3.964247 2.193874 3.468612 4.202588 3.160558 0.000000 3.164647 5.829359 7.019154 4.629565 4.593972 3.463737 2.190607 3.963893 4.563403 1.093829 3.457173 2.171703 6.977942 5.811333 5.058053 0.000000 5.087064 6.255292 4.864625 5.989705 2.623059 3.904298 3.422264 3.445537 5.351397 2.176637 2.174609 1.093959 7.664963 3.739142 4.357575 2.510599 0.000000 4.478290 2.130679 8.714020 2.711962 7.327271 4.105418 4.946209 4.946650 2.723247 6.310222 6.300442 6.875014 1.103400 7.903557 4.777621 7.079321 7.960656 0.000000 5.607389 2.055753 8.110028 3.814150 7.135099 4.499984 5.661002 4.932550 3.299003 6.936460 6.345762 7.214274 1.098867 7.479090 4.414430 7.849354 8.281502 1.818616 0.000000 4.477286 2.130665 8.714761 2.711191 7.327725 4.105045 4.945653 4.946680 2.722782 6.309793 6.300558 6.874900 1.103406 7.904190 4.777936 7.078701 7.960613 1.798441 1.818657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0107801 0.3591489 0.2654459</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= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 5050 NPrTT= 25962 LenC2= 4519 LenP2D= 15339.</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= 160 RedAO= T EigKep= 5.34D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20.</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">-1003.44681746965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.45259800530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005780535649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.66553212956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212934124263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.64278362897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022748500589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.68423447430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041450845331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69114036549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006905891189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69164430890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000503943408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69174066038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096351477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69174960470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008944324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69175111152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001506818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179349700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042385477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179356905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179345756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179360696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179363072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179363127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179363129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179363133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.69179363129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1003.69179363</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.000530335995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.151755085024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.251346102509e+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=85137510.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97310 IEndB=       97310 NGot=   939524096 MDV=   856473147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473147 LenY=   856447106</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=  12880 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">-3.91242031e-01 8.64472745e-02 4.71214518e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026249859 0.037772365 0.003595102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003398087 -0.004287275 -0.000462351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050785465 -0.061384739 -0.006818027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016856795 -0.019884512 0.001723549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007735452 -0.011039279 0.000750022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017800797 -0.006876671 0.001979739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009692984 -0.005722284 -0.001213741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003807743 -0.002842193 -0.000497787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031506015 0.006916337 -0.003603352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998066 0.012474444 0.000281416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013667235 0.002415549 -0.001559242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005148217 0.001042243 -0.000593190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005103188 -0.007794006 -0.000704691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040156162 0.065541484 0.005633463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745767 -0.003452800 -0.000240332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199370 0.002763544 0.000001196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227387 -0.000869853 -0.000146885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627595 0.000023234 0.003695577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006508252 -0.004922377 0.000702019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005348480 0.000126789 -0.002522485</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065541484</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017106992</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">-1003.70442864048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70455159842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122957941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70451648582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035112598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70455455198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038066154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70455618940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001637424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456777662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011587216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456710332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000673297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456793293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000829612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456790751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456795100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456795468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456795473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456795470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70456795473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1003.70456795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.998224468298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.122016754454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.236929004961e+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=85137510.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97310 IEndB=       97310 NGot=   939524096 MDV=   856473147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473147 LenY=   856447106</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=  12880 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="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-88.140150 -18.822446 -18.820210 -14.054987 -14.034241 -10.048708 -10.011560 -9.990905 -9.963186 -9.957970 -9.949230 -9.941769 -9.940353 -9.938485 -7.739788 -5.763324 -5.758060 -5.749167 -1.019968 -1.002869 -0.906271 -0.876838 -0.806938 -0.736677 -0.724085 -0.690125 -0.657765 -0.614365 -0.591439 -0.546441 -0.507393 -0.475069 -0.461783 -0.443871 -0.436683 -0.430815 -0.425181 -0.423636 -0.406257 -0.400055 -0.386646 -0.384378 -0.351368 -0.346251 -0.330989 -0.310955 -0.309038 -0.279682 -0.273729 -0.259533 -0.258622 -0.232060 -0.206784 -0.089367 -0.073307 -0.063314 -0.030573 -0.013920 0.009645 0.026520 0.039913 0.043248 0.094139 0.095866 0.105044 0.119872 0.131975 0.157207 0.165395 0.167320 0.174242 0.189046 0.202103 0.219600 0.225786 0.228244 0.229475 0.243009 0.252140 0.265526 0.275288 0.286303 0.295502 0.297264 0.310235 0.329694 0.332642 0.337493 0.345923 0.363885 0.364816 0.376159 0.382723 0.386778 0.400915 0.418590 0.443940 0.447586 0.459171 0.464439 0.480814 0.498785 0.505261 0.539271 0.554645 0.571565 0.589023 0.599410 0.613529 0.620391 0.632072 0.642924 0.675304 0.696129 0.719076 0.752298 0.771530 0.776354 0.779174 0.791401 0.833873 0.853002 0.858984 0.873394 0.922472 0.956249 0.971238 0.999896 1.038927 1.041856 1.056822 1.071620 1.114800 1.135123 1.170912 1.210396 1.266988 1.319955 1.373278 1.409753 1.580492 1.749262 5.065437 5.107440 5.158904 7.389088 22.244278 22.361545 22.484220 22.502982 22.539328 22.591300 22.648994 22.678835 22.757977 31.473236 31.485608 41.445510 41.525743 191.640837</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">121.096143 29.117672 29.116374 22.043772 22.047487 15.953432 15.954282 15.957850 15.953062 15.958392 15.952321 15.955214 15.953793 15.954965 18.394627 17.455689 17.461311 17.475070 2.769866 2.504668 2.158532 1.950793 1.670230 1.915735 1.717308 1.999755 1.848589 1.810855 1.716823 1.441975 1.861932 1.603539 1.482591 1.673320 2.404952 1.255346 1.456006 1.352248 1.724976 1.645918 1.462207 1.101128 1.615117 1.371294 1.821586 1.558464 2.200757 1.807870 2.126902 1.413846 1.987589 1.732938 1.944108 1.652889 1.744617 2.423774 2.256178 1.932796 2.307950 2.195481 2.216728 2.208280 1.081655 1.956563 1.468081 1.319350 1.444019 1.804112 1.491353 1.089149 1.382900 1.419733 2.094832 1.202054 1.375478 1.151844 1.767778 1.776749 1.435892 1.264456 1.740882 1.380158 1.309361 1.665793 1.640845 1.913302 1.869564 1.477472 1.788377 1.471503 1.978407 2.100916 2.374639 1.466027 2.220607 2.940479 2.317381 1.587727 2.135150 2.189373 1.555173 2.215688 2.883998 2.252644 2.378385 2.359362 3.226151 2.345633 2.548068 2.213384 2.084846 2.144681 2.700773 2.428458 2.449931 2.424995 2.542169 2.707157 2.630950 2.502273 2.582584 3.059190 4.544151 2.798808 3.055583 3.037102 2.889726 3.018375 2.936043 2.496381 2.762478 2.520673 2.783710 3.024137 2.671257 3.072711 2.811910 3.832505 3.904728 3.095852 4.941944 5.398603 13.832396 13.876455 13.857681 29.759076 57.411970 57.403198 57.410691 57.391593 57.404839 57.404320 57.395510 57.396484 57.383565 80.067592 80.066755 105.846215 105.842350 495.241120</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.998224468298D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1055.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T02:44:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.450275 -0.257364 -0.090288 -0.424839 -0.029717 0.392296 -0.434184 -0.469511 0.153630 -0.211329 0.308497 -0.373882 -0.502568 -0.028229 0.279388 0.252511 0.264272 0.243727 0.233568 0.243748</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-10.04871 -10.01156 -9.99091 -9.96319 -9.95797 -9.94923 -9.94177 -9.94035 -9.93849 -7.73979 -5.76332 -5.75806 -5.74917 -1.01997 -1.00287 -0.90627 -0.87684 -0.80694 -0.73668 -0.72408 -0.69012 -0.65776 -0.61437 -0.59144 -0.54644 -0.50739 -0.47507 -0.46178 -0.44387 -0.43668 -0.43081 -0.42518 -0.42364 -0.40626 -0.40006 -0.38665 -0.38438 -0.35137 -0.34625 -0.33099 -0.31096 -0.30904 -0.27968 -0.27373 -0.25953 -0.25862 -0.23206 -0.20678</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.08937 -0.07331 -0.06331 -0.03057 -0.01392 0.00964 0.02652 0.03991 0.04325 0.09414 0.09587 0.10504 0.11987 0.13198 0.15721 0.16539 0.16732 0.17424 0.18905 0.20210 0.21960 0.22579 0.22824 0.22948 0.24301 0.25214 0.26553 0.27529 0.28630 0.29550 0.29726 0.31023 0.32969 0.33264 0.33749 0.34592 0.36389 0.36482 0.37616 0.38272 0.38678 0.40091 0.41859 0.44394 0.44759 0.45917 0.46444 0.48081 0.49878 0.50526 0.53927 0.55464 0.57156 0.58902 0.59941 0.61353 0.62039 0.63207 0.64292 0.67530 0.69613 0.71908 0.75230 0.77153 0.77635 0.77917 0.79140 0.83387 0.85300 0.85898 0.87339 0.92247 0.95625 0.97124 0.99990 1.03893 1.04186 1.05682 1.07162 1.11480 1.13512 1.17091 1.21040 1.26699 1.31995 1.37328 1.40975 1.58049 1.74926 5.06544 5.10744 5.15890 7.38909 22.24428 22.36154 22.48422 22.50298 22.53933 22.59130 22.64899 22.67883 22.75798 31.47324 31.48561 41.44551 41.52574 191.64084</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="160">-88.14015 -18.82245 -18.82021 -14.05499 -14.03424 -10.04871 -10.01156 -9.99091 -9.96319 -9.95797 -9.94923 -9.94177 -9.94035 -9.93849 -7.73979 -5.76332 -5.75806 -5.74917 -1.01997 -1.00287 -0.90627 -0.87684 -0.80694 -0.73668 -0.72408 -0.69012 -0.65776 -0.61437 -0.59144 -0.54644 -0.50739 -0.47507 -0.46178 -0.44387 -0.43668 -0.43081 -0.42518 -0.42364 -0.40626 -0.40006 -0.38665 -0.38438 -0.35137 -0.34625 -0.33099 -0.31096 -0.30904 -0.27968 -0.27373 -0.25953 -0.25862 -0.23206 -0.20678 -0.08937 -0.07331 -0.06331 -0.03057 -0.01392 0.00964 0.02652 0.03991 0.04325 0.09414 0.09587 0.10504 0.11987 0.13198 0.15721 0.16539 0.16732 0.17424 0.18905 0.20210 0.21960 0.22579 0.22824 0.22948 0.24301 0.25214 0.26553 0.27529 0.28630 0.29550 0.29726 0.31023 0.32969 0.33264 0.33749 0.34592 0.36389 0.36482 0.37616 0.38272 0.38678 0.40091 0.41859 0.44394 0.44759 0.45917 0.46444 0.48081 0.49878 0.50526 0.53927 0.55464 0.57156 0.58902 0.59941 0.61353 0.62039 0.63207 0.64292 0.67530 0.69613 0.71908 0.75230 0.77153 0.77635 0.77917 0.79140 0.83387 0.85300 0.85898 0.87339 0.92247 0.95625 0.97124 0.99990 1.03893 1.04186 1.05682 1.07162 1.11480 1.13512 1.17091 1.21040 1.26699 1.31995 1.37328 1.40975 1.58049 1.74926 5.06544 5.10744 5.15890 7.38909 22.24428 22.36154 22.48422 22.50298 22.53933 22.59130 22.64899 22.67883 22.75798 31.47324 31.48561 41.44551 41.52574 191.64084</array>
                        <matrix cols="160"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="160">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00025 0.00178 0.00000 0.00000 0.00129 0.00064 0.01224 -0.00143 0.01065 -0.00716 0.01756 -0.01236 0.00999 0.00878 -0.00527 0.00433 -0.00349 -0.00105 0.00197 0.00017 0.00000 0.00000 0.00424 -0.00452 -0.00726 -0.00492 0.00001 0.00478 -0.00001 -0.00754 -0.00002 0.00468 0.00000 0.00123 0.00002 0.00327 0.00000 0.00000 0.00000 0.00000 -0.00648 -0.00099 -0.00001 0.01131 0.00000 0.00468 -0.00595 0.00181 0.00001 0.00245 -0.00038 -0.00042 -0.00229 0.00306 0.00001 0.00315 0.00079 -0.00157 0.00000 0.00074 -0.00001 0.00441 0.00248 -0.00038 0.00000 -0.00085 -0.00112 0.00001 -0.00064 -0.00463 -0.00193 -0.00048 0.00000 -0.00124 0.00005 0.00927 -0.00302 0.00139 0.00002 -0.00141 -0.00207 0.00818 -0.00003 -0.00248 0.00509 0.00000 -0.00721 0.00123 0.00000 -0.00297 0.00000 0.00125 0.00301 -0.00130 0.00000 0.00038 0.00294 -0.00772 -0.00258 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">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>
                        </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="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">0.74115 1.22718 0.97974 1.00577 1.11345 0.85003 1.79176 1.79071 1.80998 0.21166 0.21196 0.20902 0.61696 0.60245 0.84776 0.34966 0.37613 0.88502 1.13234 0.85934 0.94823 0.89477 1.12196 1.00639 1.29900 0.32754 0.20939 0.46928 1.13263 0.85903 0.99321 0.83710 1.07643 1.10762 1.16793 0.28075 0.30187 0.39603 1.16015 0.82992 0.90152 0.91905 1.06967 0.79341 0.92878 0.29729 0.13941 0.36675 1.15909 0.83118 0.83229 0.56697 1.00743 1.04375 1.06417 -0.03495 0.15849 0.34927 1.17429 0.81387 0.75250 0.42106 0.91366 0.89633 0.82253 -0.16056 -0.30401 0.21186 1.17438 0.81385 0.73577 0.74721 0.86097 0.92321 0.80623 0.02778 0.05359 0.27708 1.17434 0.81398 0.75040 0.56835 0.89969 0.94943 0.77438 0.13175 0.20191 0.22360 1.17441 0.81390 0.78245 0.25818 0.91162 0.79526 0.82432 0.10719 -0.02454 0.19610 1.17436 0.81413 0.75137 0.53131 0.89987 0.94782 0.77369 -0.04107 0.14597 0.22190 1.17435 0.81420 0.76338 0.31781 0.80807 0.93952 0.83848 -0.02164 -0.21107 0.21224 1.17439 0.81408 0.75547 0.55820 0.93666 0.90812 0.76509 0.14421 0.09397 0.23354 1.17437 0.81430 0.75271 0.68269 0.74511 0.90101 0.98009 0.08440 0.16671 0.20084 1.17440 0.81453 0.77873 0.33606 0.88575 0.84322 0.81597 0.10786 0.16863 0.14165 0.50844 0.21030 0.51297 0.23470 0.51124 0.22760 0.50944 0.24516 0.51326 0.25169 0.50943 0.24515</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N N C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.379619 -0.268253 -0.152602 -0.405951 0.022318 0.458476 -0.420070 -0.487836 0.161115 -0.219339 0.364657 -0.383724 -0.502230 -0.066806 0.281261 0.252330 0.261167 0.245401 0.235051 0.245416</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">-5.74945072e-01 2.70195362e-01 7.09560978e-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">-1.4614 0.6868 0.1804</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6247</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.7430 -75.5186 -88.9062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7708 1.6107 -1.5060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0204 13.2040 -0.1836 14.7708 1.6107 -1.5060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.6658 -12.5734 -26.2025 -22.5777 5.6862 0.0801 9.6448 -12.9100 -3.4243 -1.4141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3926.2765 -1197.2854 -150.0589 352.4482 259.0348 153.3240 -24.7648 195.6137 -17.7133 -770.2078 -591.8354 -264.3140 -40.1674 60.1673 18.3186</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">-1003.704568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.534E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.34E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6803464,9.8168514,-0.136505,10.9817513,1.1975385,-1.1196839</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H6N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5749451 0.2701954 0.0709561</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="-2.585847"
                        y3="1.76811922"
                        z3="0.41059918">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000524095 -0.000857944 0.000064537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043647 -0.000041647 0.000007729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000336491 -0.000308310 -0.000031924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000131434 0.000892006 -0.000012506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000063993 -0.000119712 -0.000017259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000411805 0.000046646 0.000050940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000666205 0.000157726 -0.000085783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000121645 -0.000001330 -0.000011943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000253277 -0.000196125 -0.000038099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000051909 -0.000101127 0.000001492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000147327 -0.000001618 0.000034136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016064 -0.000027547 -0.000003218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000031890 0.000006674 0.000005897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000446886 0.000454923 0.000044251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011476 0.000006575 0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000304 -0.000015887 0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007965 0.000016666 0.000003603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009448 0.000024223 -0.000019029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000064456 0.000041757 -0.000007727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013684 0.000024052 0.000013973</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.79415135"
                        y3="-2.07595823"
                        z3="0.2659872"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.89783149"
                        y3="-1.62976162"
                        z3="-0.51477734"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9736934"
                        y3="-0.02071719"
                        z3="0.43283539"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.11758687"
                        y3="0.01284397"
                        z3="-0.28330728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57609092"
                        y3="0.04032221"
                        z3="0.15073785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.81310357"
                        y3="1.44377331"
                        z3="0.19761781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73048459"
                        y3="-0.46866853"
                        z3="-0.00978134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82898794"
                        y3="-0.69887669"
                        z3="0.28860465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25472881"
                        y3="2.3601736"
                        z3="0.08425958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.80095499"
                        y3="0.44867244"
                        z3="-0.12313606"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.55762407"
                        y3="1.85587057"
                        z3="-0.07562391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.09980266"
                        y3="-2.76162851"
                        z3="0.41070393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96242507"
                        y3="-0.85799362"
                        z3="-0.39431884"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.89838387"
                        y3="-1.54937032"
                        z3="-0.04392148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.08505053"
                        y3="3.44022198"
                        z3="0.11841601"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.40971421"
                        y3="2.53588344"
                        z3="-0.16656787"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.56479383"
                        y3="-2.49413622"
                        z3="1.37492567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.85733162"
                        y3="-3.83252577"
                        z3="0.3671692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.77578021"
                        y3="-2.46924405"
                        z3="-0.41092333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.17349999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190744</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H6N2O2S)]</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="-2.58585"
                        y3="1.76812"
                        z3="0.4106"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.79415"
                        y3="-2.07596"
                        z3="0.26599"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.89783"
                        y3="-1.62976"
                        z3="-0.51478"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.97369"
                        y3="-0.02072"
                        z3="0.43284"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.11759"
                        y3="0.01284"
                        z3="-0.28331"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57609"
                        y3="0.04032"
                        z3="0.15074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8131"
                        y3="1.44377"
                        z3="0.19762"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73049"
                        y3="-0.46867"
                        z3="-0.00978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82899"
                        y3="-0.69888"
                        z3="0.28861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25473"
                        y3="2.36017"
                        z3="0.08426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.80096"
                        y3="0.44867"
                        z3="-0.12314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.55762"
                        y3="1.85587"
                        z3="-0.07562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0998"
                        y3="-2.76163"
                        z3="0.4107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96243"
                        y3="-0.85799"
                        z3="-0.39432"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.89838"
                        y3="-1.54937"
                        z3="-0.04392"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.08505"
                        y3="3.44022"
                        z3="0.11842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.40971"
                        y3="2.53588"
                        z3="-0.16657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.56479"
                        y3="-2.49414"
                        z3="1.37493"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.85733"
                        y3="-3.83253"
                        z3="0.36717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.77578"
                        y3="-2.46924"
                        z3="-0.41092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 6 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.17349999999993</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/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/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-25495.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=000190744-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000190744</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000840 0.000226 0.004781 0.001082</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.927699e-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">881.5607342294</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-2.585847"
                                 y3="1.768119"
                                 z3="0.410599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.794151"
                                 y3="-2.075958"
                                 z3="0.265987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.897831"
                                 y3="-1.629762"
                                 z3="-0.514777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.973693"
                                 y3="-0.020717"
                                 z3="0.432835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.117587"
                                 y3="0.012844"
                                 z3="-0.283307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.576091"
                                 y3="0.040322"
                                 z3="0.150738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.813104"
                                 y3="1.443773"
                                 z3="0.197618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.730485"
                                 y3="-0.468669"
                                 z3="-0.009781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.828988"
                                 y3="-0.698877"
                                 z3="0.288605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.254729"
                                 y3="2.360174"
                                 z3="0.08426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.800955"
                                 y3="0.448672"
                                 z3="-0.123136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.557624"
                                 y3="1.855871"
                                 z3="-0.075624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.099803"
                                 y3="-2.761629"
                                 z3="0.410704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.962425"
                                 y3="-0.857994"
                                 z3="-0.394319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.898384"
                                 y3="-1.54937"
                                 z3="-0.043921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.085051"
                                 y3="3.440222"
                                 z3="0.118416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.409714"
                                 y3="2.535883"
                                 z3="-0.166568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.564794"
                                 y3="-2.494136"
                                 z3="1.374926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.857332"
                                 y3="-3.832526"
                                 z3="0.367169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.77578"
                                 y3="-2.469244"
                                 z3="-0.410923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.17349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.927419 0.000000 8.270874 6.752133 0.000000 1.830534 2.375536 8.089987 0.000000 6.007633 5.365630 2.433311 6.133325 0.000000 2.663068 2.444503 5.761589 2.414912 3.719194 0.000000 1.814712 3.654536 6.524485 2.620726 4.210603 1.424095 0.000000 4.022188 3.005530 4.355448 3.757327 2.450495 1.411375 2.466397 0.000000 2.583367 1.377707 6.838279 1.338302 5.030133 1.461223 2.373025 2.587070 0.000000 2.919914 4.889806 6.151165 4.026519 3.720352 2.465034 1.411704 2.870112 3.706943 0.000000 4.611924 4.410211 3.750188 4.829772 1.396109 2.427366 2.815389 1.414309 3.829215 2.467320 0.000000 4.172825 5.177873 4.847626 4.930816 2.423503 2.810729 2.421743 2.468194 4.257762 1.406208 1.428872 0.000000 4.558812 1.481828 8.130178 2.743901 6.843631 3.779899 4.791639 4.483925 2.425866 6.131257 5.882894 6.576431 0.000000 7.101002 5.920947 1.218655 7.035265 1.218373 4.658561 5.334248 3.277938 5.833710 4.932814 2.540250 3.640013 7.358461 0.000000 4.832410 2.760993 4.027871 4.190114 2.724460 2.176945 3.456362 1.094198 2.876190 3.964247 2.193874 3.468612 4.202589 3.160558 0.000000 3.164648 5.829358 7.019154 4.629565 4.593972 3.463737 2.190608 3.963893 4.563403 1.093829 3.457173 2.171702 6.977943 5.811333 5.058052 0.000000 5.087063 6.255291 4.864625 5.989704 2.623059 3.904298 3.422264 3.445537 5.351397 2.176637 2.174609 1.093958 7.664963 3.739142 4.357574 2.510598 0.000000 4.478290 2.130680 8.714020 2.711962 7.327271 4.105418 4.946209 4.946651 2.723246 6.310222 6.300442 6.875014 1.103401 7.903557 4.777622 7.079321 7.960656 0.000000 5.607389 2.055754 8.110028 3.814150 7.135100 4.499984 5.661002 4.932551 3.299003 6.936461 6.345762 7.214275 1.098867 7.479090 4.414431 7.849354 8.281502 1.818616 0.000000 4.477285 2.130665 8.714760 2.711191 7.327725 4.105045 4.945652 4.946680 2.722781 6.309793 6.300558 6.874900 1.103406 7.904190 4.777936 7.078701 7.960612 1.798441 1.818657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H6N2O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.573826"
                                 y3="-1.646353"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.62096"
                                 y3="2.163721"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.093813"
                                 y3="1.454399"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.891371"
                                 y3="0.156428"
                                 z3="0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.235861"
                                 y3="-0.116911"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.481463"
                                 y3="0.001052"
                                 z3="-0.000407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.777023"
                                 y3="-1.392035"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.853815"
                                 y3="0.45823"
                                 z3="-0.000485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.712019"
                                 y3="0.789027"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.260087"
                                 y3="-2.349799"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.893505"
                                 y3="-0.500579"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.591454"
                                 y3="-1.897162"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.906762"
                                 y3="2.900285"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.121283"
                                 y3="0.720025"
                                 z3="0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.06668"
                                 y3="1.531523"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.04548"
                                 y3="-3.422368"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.421089"
                                 y3="-2.610219"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.491678"
                                 y3="2.643539"
                                 z3="0.899773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.619179"
                                 y3="3.960853"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.492675"
                                 y3="2.642476"
                                 z3="-0.898667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 6 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.17349999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,14,11,6,7,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1/rA:20SOO1N2N2C3C3C3C3C3C3C3CC2HHHHHH/rB:;;s1;;;s1s6;s6;s2s4s6;s7;s5s8;s10s11;s2;s3s5;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0107800 0.3591489 0.2654459</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= 5050 NPrTT= 25962 LenC2= 4519 LenP2D= 15339.</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= 160 RedAO= T EigKep= 5.34D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20.</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">-1003.46846525797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.42027954574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048185712228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.60386991583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183590370087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.33446374522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.269406170611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.67160459767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337140852449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70011014766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028505549989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70410158666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003991439002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70455041929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448832633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459558296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045163666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459845148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002868525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459284524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005606247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459236583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000479411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459295453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000588702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459301170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459308865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459309187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459309205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459309208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.70459309207</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">-1003.70459309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.998223312151e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.122016490542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.236928832005e+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=85137770.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97570 IEndB=       97570 NGot=   939524096 MDV=   856472887</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472887 LenY=   856446846</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=  12880 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523732 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=85046391.</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= 12880 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 6.01D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 2.45D+02 3.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.13D+00 1.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 1.77D-03 7.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 7.14D-07 9.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 7.04D-11 1.28D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 8.46D-15 1.25D-08.</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 313 with 63 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 140.51 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">213.711 -15.900 153.629 0.005 -0.002 54.186</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">451.028 -80.118 345.648 0.027 -0.019 79.600</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">PT764.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T02:47:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-88.14015 -18.82245 -18.82021 -14.05499 -14.03424 -10.04871 -10.01156 -9.99091 -9.96319 -9.95797 -9.94923 -9.94178 -9.94036 -9.93850 -7.73979 -5.76332 -5.75806 -5.74916 -1.01997 -1.00287 -0.90627 -0.87684 -0.80694 -0.73668 -0.72409 -0.69013 -0.65777 -0.61437 -0.59144 -0.54644 -0.50739 -0.47507 -0.46179 -0.44387 -0.43668 -0.43082 -0.42518 -0.42364 -0.40626 -0.40006 -0.38665 -0.38438 -0.35137 -0.34626 -0.33099 -0.31096 -0.30904 -0.27969 -0.27373 -0.25953 -0.25862 -0.23206 -0.20679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.08937 -0.07331 -0.06331 -0.03058 -0.01392 0.00964 0.02652 0.03991 0.04325 0.09413 0.09587 0.10504 0.11987 0.13197 0.15721 0.16538 0.16733 0.17424 0.18904 0.20210 0.21957 0.22578 0.22821 0.22946 0.24301 0.25214 0.26546 0.27525 0.28627 0.29548 0.29725 0.31025 0.32966 0.33265 0.33752 0.34595 0.36388 0.36482 0.37616 0.38268 0.38677 0.40091 0.41858 0.44397 0.44754 0.45915 0.46447 0.48086 0.49879 0.50529 0.53929 0.55465 0.57156 0.58903 0.59942 0.61354 0.62038 0.63208 0.64295 0.67532 0.69612 0.71909 0.75229 0.77152 0.77632 0.77914 0.79140 0.83386 0.85300 0.85898 0.87344 0.92247 0.95629 0.97121 0.99991 1.03888 1.04186 1.05680 1.07158 1.11478 1.13510 1.17093 1.21035 1.26696 1.31997 1.37328 1.40976 1.58050 1.74928 5.06544 5.10744 5.15890 7.38909 22.24427 22.36155 22.48422 22.50297 22.53932 22.59130 22.64899 22.67883 22.75797 31.47323 31.48560 41.44551 41.52574 191.64084</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N N C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.379548 -0.268257 -0.152596 -0.405946 0.022370 0.458387 -0.419837 -0.487825 0.161077 -0.219341 0.364550 -0.383752 -0.502225 -0.066825 0.281292 0.252335 0.261165 0.245410 0.235046 0.245423</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.379548 -0.268257 -0.152596 -0.405946 0.022370 0.458387 -0.419837 -0.206532 0.161077 0.032994 0.364550 -0.122588 0.223654 -0.066825</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">5.89500871e-01 -2.47389880e-01 -2.62963246e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13711030e+02 -1.59003965e+01 1.53628906e+02 4.65997494e-03 -2.17285456e-03 5.41855082e+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">-0.0009 0.0014 0.0018 4.2135 4.3694 5.0250 52.0584 56.0089 95.9924</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">52.0571 56.0087 95.9906 138.9020 149.8588 159.8213 195.2891 266.7464 273.8398 337.3023 342.8460 376.3768 425.1835 468.1564 485.3627 504.6822 524.5878 530.7390 564.9095 588.4551 666.8124 699.8647 732.2181 736.5216 827.5040 858.1220 908.7284 937.6685 965.3378 1027.7856 1086.6732 1117.2058 1124.5860 1147.4384 1163.0277 1252.9961 1319.5037 1367.0950 1399.1311 1416.8432 1445.8289 1449.6886 1464.3011 1467.1264 1511.3940 1562.1710 1612.8207 2324.7251 3000.8580 3101.7308 3149.2389 3154.8332 3165.4116 3176.4828</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">10.0784 11.2633 3.3315 2.1781 4.6881 1.7398 5.2167 5.8826 8.0878 8.8588 7.6673 8.3084 3.1347 5.7341 12.5685 10.9724 11.4665 5.5523 8.9492 8.3085 4.5496 7.7189 5.0806 7.7906 1.3915 6.9209 1.5206 6.6870 1.3513 6.0468 2.0684 1.2544 5.1164 1.3164 1.6340 1.3588 3.8581 3.9069 4.4767 2.0393 4.4890 1.0493 1.1687 1.9725 7.9309 8.0913 7.0956 12.7169 1.0295 1.1047 1.1050 1.0888 1.0935 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0161 0.0208 0.0181 0.0248 0.0620 0.0262 0.1172 0.2466 0.3573 0.5938 0.5310 0.6934 0.3339 0.7405 1.7445 1.6466 1.8592 0.9215 1.6826 1.6951 1.1919 2.2276 1.6049 2.4900 0.5614 3.0027 0.7398 3.4640 0.7419 3.7634 1.4391 0.9225 3.8124 1.0212 1.3022 1.2569 3.9577 4.3021 5.1632 2.4120 5.5288 1.2993 1.4765 2.5015 10.6740 11.6340 10.8745 40.4924 5.4620 6.2619 6.4567 6.3846 6.4553 6.5248</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.9883 0.6924 6.8183 0.0043 2.5956 0.0088 4.3506 7.5980 0.0079 0.5466 2.3103 9.4140 2.1931 9.8449 11.6427 0.3552 10.6411 25.1503 8.7864 11.9418 0.0174 4.8843 3.3013 19.0464 38.6053 4.9689 27.0423 57.6504 0.6227 6.6265 61.0998 0.0531 27.6012 3.4426 23.8310 6.8768 136.5610 77.9710 8.0941 52.6068 0.5012 14.6361 80.2561 69.3249 49.3498 9.0303 12.1454 1481.5596 40.4915 25.2738 17.6959 2.2553 1.6308 6.5476</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.03 0.04 0.00 -0.19 -0.01 0.00 0.44 0.40 0.00 -0.07 0.06 0.00 -0.05 -0.20 0.00 -0.05 -0.07 0.00 0.01 -0.05 0.00 -0.07 -0.13 0.00 -0.10 0.00 0.00 0.05 -0.10 0.00 -0.03 -0.17 0.00 0.03 -0.15 0.00 -0.25 0.09 0.00 0.21 0.11 0.00 -0.11 -0.13 0.00 0.09 -0.09 0.00 0.05 -0.19 0.00 -0.23 0.13 0.00 -0.32 0.06 0.00 -0.23 0.13 0.00 0.00 0.00 0.27 0.00 0.00 -0.17 0.00 0.00 0.49 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.26 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 -0.30 -0.13 0.12 0.04 0.00 0.00 -0.25 0.13 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.23 0.00 0.00 -0.26 0.24 0.11 -0.43 0.00 0.00 -0.34 -0.24 -0.11 -0.43 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 0.09 0.30 -0.35 -0.31 0.00 0.00 0.48 -0.29 0.35 -0.31 -0.05 0.09 0.00 0.12 0.10 0.00 0.08 0.02 0.00 -0.07 0.05 0.00 -0.10 -0.20 0.00 -0.08 0.09 0.00 -0.04 0.09 0.00 -0.12 -0.01 0.00 -0.05 0.08 0.00 0.03 0.02 0.00 -0.06 -0.09 0.00 0.01 -0.07 0.00 0.30 -0.18 0.00 0.00 -0.08 0.00 -0.21 -0.03 0.00 0.11 0.04 0.00 0.04 -0.11 0.00 0.24 -0.32 0.00 0.54 -0.12 0.00 0.24 -0.32 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.04 0.24 -0.42 -0.28 0.00 0.00 0.56 -0.24 0.42 -0.28 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.30 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.17 0.00 0.00 0.43 0.11 0.25 -0.11 0.00 0.00 -0.35 -0.11 -0.25 -0.11 0.19 0.13 0.00 -0.17 -0.04 0.00 -0.10 0.04 0.00 -0.06 0.12 0.00 0.03 0.18 0.00 -0.01 -0.12 0.00 0.07 -0.10 0.00 0.02 -0.07 0.00 -0.12 -0.03 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.33 0.00 -0.04 0.11 0.00 0.10 -0.06 0.00 -0.07 -0.07 0.00 0.00 -0.02 0.00 -0.06 -0.50 -0.01 0.28 -0.26 0.00 -0.06 -0.50 0.01 0.00 0.00 0.18 0.00 0.00 0.35 0.00 0.00 -0.03 0.00 0.00 -0.50 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.19 0.03 0.36 0.09 0.00 0.00 -0.41 -0.03 -0.36 0.09 0.23 -0.02 0.00 0.20 0.01 0.00 -0.17 0.21 0.00 0.10 -0.01 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               <property>
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