<?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">000035862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.1714"
                        y3="1.7323"
                        z3="-0.2977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4748"
                        y3="-1.3976"
                        z3="1.5309"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1680"
                        y3="-0.6663"
                        z3="-0.1363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7238"
                        y3="1.3812"
                        z3="-0.8057"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0238"
                        y3="0.1628"
                        z3="-0.0954"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.3598"
                        y3="0.2658"
                        z3="-0.3623"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.4365"
                        y3="-1.7600"
                        z3="-1.5518"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2994"
                        y3="-0.3678"
                        z3="0.3949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1436"
                        y3="-0.5931"
                        z3="0.6641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1913"
                        y3="-1.3912"
                        z3="0.6417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7031"
                        y3="0.8577"
                        z3="-0.0936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9802"
                        y3="0.0505"
                        z3="-0.1054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4696"
                        y3="0.0833"
                        z3="0.0552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5466"
                        y3="-1.1797"
                        z3="0.3888"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0584"
                        y3="1.0692"
                        z3="-0.3466"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0072"
                        y3="-0.9461"
                        z3="-0.8444"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3036"
                        y3="2.6992"
                        z3="0.9637"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8682"
                        y3="-2.3560"
                        z3="1.0214"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0232"
                        y3="1.6863"
                        z3="-0.2622"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7083"
                        y3="-0.1810"
                        z3="1.0910"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6859"
                        y3="0.7489"
                        z3="-0.8509"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.2355"
                        y3="-1.9967"
                        z3="0.5875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3609"
                        y3="2.0428"
                        z3="-0.7241"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.4475"
                        y3="2.2565"
                        z3="1.9528"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2366"
                        y3="2.7671"
                        z3="0.7388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7133"
                        y3="3.7128"
                        z3="0.9772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</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/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/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-11689.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=000035862.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000035862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 7 8 8 8 10 10 11 11 12 12 13 13 14 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 17 9 6 6 9 13 21 12 16 9 10 11 14 18 15 19 14 15 16 20 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8265 1.8108 1.2281 1.2542 1.2543 1.3867 1.4558 1.0141 1.4197 1.1607 1.4851 1.3798 1.3797 1.3948 1.086 1.3948 1.085 1.3949 1.3949 1.469 1.0953 1.087 1.0872 1.0932 1.0926 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">13 9 9 13 3 3 4 9 9 10 2 2 5 8 8 14 8 8 15 6 6 14 1 1 1 5 5 16 10 10 12 11 11 12 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">17 13 21 21 4 12 12 10 11 11 5 8 8 14 18 18 15 19 19 14 15 15 5 16 20 16 20 20 12 22 22 12 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">99.4007 122.9532 120.7678 116.0739 122.5189 118.7417 118.7394 118.8912 118.8983 122.2105 124.9225 119.2985 115.7709 118.8945 121.949 119.1557 118.8962 123.3674 117.7025 119.995 120.0086 119.9964 108.1977 111.9443 108.4708 109.7774 109.1133 109.2852 120.0013 117.9497 122.049 120.0011 117.9782 122.019 110.5457 110.9659 108.9069 109.8755 108.3567 108.1123</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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.147</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">179.7437</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">17 17 17 13 13 13 13 13 21 21 9 9 9 21 21 21 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 8 8 18 18 8 8 19 19 6 6 15 15 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">13 13 13 17 17 17 9 9 9 9 13 13 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 16 20 24 25 26 2 8 2 8 1 16 20 1 16 20 14 15 14 15 2 5 2 5 14 18 14 18 15 19 15 19 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">58.9045 179.9991 -59.338 53.6803 -68.4892 172.6193 0.0069 178.9538 174.596 -6.457 -147.4511 90.1204 -29.6191 37.7243 -84.7042 155.5563 0.0066 -179.9661 179.9574 -0.0153 -27.9893 153.0008 152.0136 -26.9963 -179.9957 -0.3211 0.0014 179.6759 179.9913 -2.177 -0.0058 177.826 0.0035 179.9243 -179.6803 0.2405 0.0053 179.5425 -177.9495 1.5877 -179.9766 0.106 -0.0039 -179.9213 179.9722 0.4542 -0.0006 -179.5185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6667 LenP2D= 21862.</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= 196 RedAO= T EigKep= 5.27D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 13 out of a maximum of 126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00157 0.00319 0.00524 0.00974 0.01312 0.01430 0.01865 0.01907 0.01956 0.02155 0.02157 0.02157 0.02199 0.02247 0.02283 0.02336 0.04079 0.04758 0.07185 0.07894 0.08272 0.09479 0.09597 0.09820 0.12041 0.12775 0.15555 0.15922 0.16000 0.16001 0.16024 0.16103 0.16171 0.19485 0.21842 0.22021 0.22140 0.22867 0.23211 0.23973 0.24586 0.24891 0.24997 0.25002 0.25062 0.25539 0.26712 0.29551 0.34202 0.34340 0.34432 0.34496 0.35147 0.35170 0.35244 0.35336 0.35473 0.36876 0.37756 0.40788 0.42558 0.43480 0.45856 0.46465 0.46668 0.48275 0.48947 0.50251 0.76438 0.81684 0.90230 1.25337</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.22943301D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198852 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000168 0.00000133 0.00000133</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">3.63785 3.56158 2.39853 2.43676 2.43819 2.63627 2.75362 1.92950 2.81338 2.25437 2.84778 2.68201 2.68420 2.65747 2.06736 2.66051 2.07076 2.66781 2.66611 2.77779 2.08868 2.06523 2.06516 2.07888 2.07936 2.08113 1.70394 2.10759 2.11615 2.05941 2.17097 2.05618 2.05603 2.03971 2.15582 2.08741 2.12033 2.12768 2.03511 2.10538 2.06372 2.11408 2.10266 2.11615 2.06374 2.07703 2.07246 2.13367 1.97373 1.86672 1.86755 1.95846 1.86548 1.93048 2.06790 2.12802 2.08726 2.06919 2.12812 2.08586 1.92457 1.93057 1.84554 1.92870 1.91817 1.91462 3.14156 3.15349 1.19450 -2.92403 -0.85484 0.98202 -1.15672 3.05478 -0.06689 3.08734 3.08407 -0.04489 -1.90190 2.26777 0.14865 1.23062 -0.88289 -3.00201 -0.00239 -3.13563 3.13984 0.00660 -0.32210 2.80679 2.79563 -0.35866 3.13691 0.00123 0.01820 -3.11748 -3.13113 -0.02865 -0.01402 3.08846 -0.00775 3.13486 3.12777 -0.01281 -0.00040 3.13461 -3.10403 0.03098 -3.14009 0.00052 -0.00715 3.13346 -3.13903 0.00899 0.01120 -3.12397</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00005 0.00000 0.00004 0.00006 0.00006 -0.00003 -0.00007 0.00002 -0.00003 -0.00006 -0.00007 -0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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="116">-0.00003 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00005 0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00006 0.00002 0.00005 0.00006 -0.00012 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00007 -0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00005 0.00004 0.00008 -0.00032 -0.00024 -0.00027 -0.00034 0.00040 0.00039 0.00032 0.00000 0.00027 -0.00027 -0.00001 -0.00087 -0.00084 -0.00079 -0.00061 -0.00058 -0.00053 0.00008 0.00008 -0.00006 -0.00007 0.00020 -0.00007 0.00020 -0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00003 0.00007 0.00003 0.00007 0.00002 0.00001 -0.00004 -0.00004 -0.00003 0.00000 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">-0.00027 0.00001 0.00003 0.00007 0.00007 -0.00003 -0.00020 0.00003 -0.00004 -0.00005 -0.00018 -0.00002 0.00010 -0.00009 0.00002 -0.00010 -0.00003 0.00006 0.00003 -0.00006 0.00005 0.00000 0.00000 0.00009 -0.00012 -0.00003 -0.00016 -0.00007 0.00019 -0.00011 -0.00022 0.00009 0.00013 -0.00006 -0.00003 0.00008 -0.00013 -0.00001 0.00014 -0.00006 -0.00008 0.00014 -0.00001 -0.00022 0.00021 -0.00008 -0.00003 0.00011 -0.00021 0.00008 0.00014 0.00009 -0.00006 -0.00004 -0.00003 0.00019 -0.00016 -0.00010 0.00023 -0.00014 -0.00007 -0.00010 0.00005 0.00009 -0.00030 0.00033 0.00019 0.00018 0.00031 0.00035 0.00041 0.00138 0.00138 0.00101 0.00025 0.00016 -0.00082 -0.00091 -0.00126 -0.00128 -0.00124 -0.00022 -0.00024 -0.00020 0.00027 0.00033 0.00000 0.00006 -0.00058 -0.00049 -0.00095 -0.00086 0.00003 -0.00007 0.00039 0.00029 0.00011 -0.00019 -0.00027 -0.00057 -0.00029 -0.00013 -0.00018 -0.00003 0.00005 -0.00012 0.00035 0.00018 0.00013 -0.00002 0.00006 -0.00009 -0.00001 0.00015 0.00005 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">-0.00030 0.00003 0.00006 0.00010 0.00011 -0.00005 -0.00014 0.00005 -0.00003 -0.00003 -0.00022 0.00000 0.00011 -0.00008 0.00003 -0.00009 -0.00001 0.00008 0.00005 -0.00005 0.00006 0.00001 0.00001 0.00011 -0.00012 -0.00002 -0.00013 -0.00008 0.00020 -0.00010 -0.00020 0.00008 0.00012 -0.00001 -0.00009 0.00010 -0.00008 0.00005 0.00003 -0.00007 -0.00008 0.00015 -0.00001 -0.00028 0.00029 -0.00009 -0.00003 0.00013 -0.00022 0.00006 0.00018 0.00009 0.00001 -0.00012 -0.00004 0.00022 -0.00018 -0.00011 0.00026 -0.00016 -0.00010 -0.00004 0.00003 0.00008 -0.00035 0.00037 0.00027 -0.00014 0.00007 0.00008 0.00007 0.00178 0.00177 0.00133 0.00025 0.00043 -0.00110 -0.00091 -0.00213 -0.00212 -0.00203 -0.00082 -0.00081 -0.00072 0.00036 0.00041 -0.00006 -0.00001 -0.00038 -0.00056 -0.00075 -0.00093 0.00000 -0.00004 0.00036 0.00032 0.00014 -0.00012 -0.00024 -0.00050 -0.00027 -0.00012 -0.00022 -0.00007 0.00003 -0.00012 0.00029 0.00015 0.00010 -0.00004 0.00005 -0.00010 0.00001 0.00015 0.00007 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">3.63755 3.56161 2.39858 2.43686 2.43829 2.63622 2.75347 1.92955 2.81336 2.25434 2.84756 2.68201 2.68431 2.65739 2.06738 2.66042 2.07075 2.66789 2.66617 2.77774 2.08874 2.06524 2.06517 2.07898 2.07924 2.08111 1.70382 2.10750 2.11635 2.05931 2.17077 2.05626 2.05616 2.03970 2.15573 2.08751 2.12025 2.12773 2.03513 2.10531 2.06364 2.11422 2.10265 2.11586 2.06402 2.07693 2.07242 2.13380 1.97351 1.86678 1.86772 1.95855 1.86549 1.93036 2.06786 2.12825 2.08708 2.06908 2.12838 2.08570 1.92447 1.93053 1.84557 1.92878 1.91782 1.91499 3.14183 3.15335 1.19457 -2.92395 -0.85477 0.98380 -1.15495 3.05611 -0.06664 3.08777 3.08297 -0.04580 -1.90403 2.26565 0.14662 1.22980 -0.88370 -3.00273 -0.00203 -3.13522 3.13978 0.00659 -0.32248 2.80623 2.79488 -0.35959 3.13692 0.00119 0.01856 -3.11717 -3.13099 -0.02877 -0.01426 3.08796 -0.00801 3.13474 3.12755 -0.01289 -0.00037 3.13449 -3.10374 0.03112 -3.13998 0.00048 -0.00710 3.13336 -3.13901 0.00914 0.01127 -3.12376</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">0.000075 0.000023 0.005945 0.001988</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.826250e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 7 8 8 8 10 10 11 11 12 12 13 13 14 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 17 9 6 6 9 13 21 12 16 9 10 11 14 18 15 19 14 15 16 20 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9251 1.8847 1.2692 1.2895 1.2902 1.3951 1.4572 1.021 1.4888 1.193 1.507 1.4193 1.4204 1.4063 1.094 1.4079 1.0958 1.4117 1.4108 1.4699 1.1053 1.0929 1.0928 1.1001 1.1004 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">13 9 9 13 3 3 4 9 9 10 2 2 5 8 8 14 8 8 15 6 6 14 1 1 1 5 5 16 10 10 12 11 11 12 1 1 1 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">17 13 21 21 4 12 12 10 11 11 5 8 8 14 18 18 15 19 19 14 15 15 5 16 20 16 20 20 12 22 22 12 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">97.6287 120.7559 121.2465 117.9955 124.3875 117.8104 117.8021 116.8668 123.5197 119.5996 121.4857 121.9072 116.603 120.6292 118.2423 121.1276 120.4738 121.2462 118.2434 119.0049 118.7431 122.2502 113.0862 106.955 107.0026 112.2113 106.884 110.6086 118.4822 121.9267 119.5911 118.5559 121.9323 119.5108 110.2698 110.6136 105.7416 110.5067 109.9033 109.6994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9981</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">17 17 17 13 13 13 13 13 21 21 9 9 9 21 21 21 3 3 4 4 10 10 11 11 9 9 11 11 9 9 10 10 8 8 18 18 8 8 19 19 6 6 15 15 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">13 13 13 17 17 17 9 9 9 9 13 13 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 16 20 24 25 26 2 8 2 8 1 16 20 1 16 20 14 15 14 15 2 5 2 5 14 18 14 18 15 19 15 19 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">68.44 -167.5348 -48.9787 56.2658 -66.2752 175.0262 -3.8325 176.8918 176.7039 -2.5718 -108.9711 129.9336 8.5172 70.5095 -50.5858 -172.0022 -0.1367 -179.6583 179.8995 0.3779 -18.455 160.8175 160.1778 -20.5498 179.732 0.0704 1.0429 -178.6187 -179.4006 -1.6417 -0.8033 176.9556 -0.4439 179.6141 179.2078 -0.7342 -0.0227 179.6 -177.8478 1.7749 -179.9137 0.0298 -0.4096 179.5338 -179.853 0.5149 0.6417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.1714"
                                 y3="1.7323"
                                 z3="-0.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4748"
                                 y3="-1.3976"
                                 z3="1.5309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.1680"
                                 y3="-0.6663"
                                 z3="-0.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7238"
                                 y3="1.3812"
                                 z3="-0.8057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.0238"
                                 y3="0.1628"
                                 z3="-0.0954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.3598"
                                 y3="0.2658"
                                 z3="-0.3623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.4365"
                                 y3="-1.7600"
                                 z3="-1.5518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2994"
                                 y3="-0.3678"
                                 z3="0.3949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1436"
                                 y3="-0.5931"
                                 z3="0.6641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1913"
                                 y3="-1.3912"
                                 z3="0.6417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7031"
                                 y3="0.8577"
                                 z3="-0.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9802"
                                 y3="0.0505"
                                 z3="-0.1054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4696"
                                 y3="0.0833"
                                 z3="0.0552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5466"
                                 y3="-1.1797"
                                 z3="0.3888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0584"
                                 y3="1.0692"
                                 z3="-0.3466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0072"
                                 y3="-0.9461"
                                 z3="-0.8444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3036"
                                 y3="2.6992"
                                 z3="0.9637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.8682"
                                 y3="-2.3560"
                                 z3="1.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.0232"
                                 y3="1.6863"
                                 z3="-0.2622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.7083"
                                 y3="-0.1810"
                                 z3="1.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.6859"
                                 y3="0.7489"
                                 z3="-0.8509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.2355"
                                 y3="-1.9967"
                                 z3="0.5875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3609"
                                 y3="2.0428"
                                 z3="-0.7241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.4475"
                                 y3="2.2565"
                                 z3="1.9528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2366"
                                 y3="2.7671"
                                 z3="0.7388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7133"
                                 y3="3.7128"
                                 z3="0.9772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.517931 0.000000 9.643844 6.887753 0.000000 8.916609 7.183597 2.199470 0.000000 2.667666 2.319720 7.239549 6.893412 0.000000 8.656568 6.355601 1.254222 1.254279 6.390007 0.000000 3.720108 4.290226 9.769659 9.712615 3.411654 9.104596 0.000000 4.987802 2.344946 4.906581 4.906705 2.432938 4.178714 5.306280 0.000000 3.937019 1.228111 6.362570 6.362747 1.386714 5.663799 4.137035 1.485085 0.000000 6.276725 2.810482 4.116419 4.718021 3.646245 3.713901 6.051412 1.379762 2.467635 0.000000 4.956544 3.531094 4.718022 4.116694 2.814049 3.714027 5.949302 1.379658 2.467637 2.415897 0.000000 7.349205 4.962005 2.302439 2.302460 5.005270 1.419735 7.770291 2.758979 4.244064 2.415951 2.415967 0.000000 1.826544 2.889634 8.672180 8.340114 1.455795 7.842647 2.629658 3.811069 2.497709 4.923629 4.246559 6.451883 0.000000 7.354084 4.186112 2.722324 3.567245 4.788038 2.437481 7.270926 2.389378 3.746661 1.394822 2.789660 1.394860 6.156389 0.000000 6.265182 4.700384 3.567324 2.722586 4.189155 2.437651 7.186140 2.389325 3.746673 2.789654 1.394840 1.394863 5.629585 2.415927 0.000000 2.738552 3.501279 9.206736 9.035938 2.392600 8.468046 1.160666 4.518528 3.255823 5.425035 5.099443 7.096696 1.468999 6.672904 6.410986 0.000000 1.810829 4.522167 9.181753 8.325086 3.031981 8.149074 5.243631 4.765672 3.949000 6.085982 4.534606 6.902516 2.774141 7.042813 5.755417 4.129466 0.000000 6.622068 2.582203 4.762734 5.671914 3.994404 4.580364 5.925911 2.160781 2.698670 1.086004 3.405635 3.394328 5.069540 2.144969 3.875564 5.407269 6.554563 0.000000 4.195002 3.869063 5.658582 4.741742 2.557163 4.564421 5.781780 2.174257 2.723071 3.413576 1.085020 3.382939 3.856164 3.873668 2.128374 4.848980 3.687329 4.324563 0.000000 2.409080 2.581114 8.973878 8.782838 2.088847 8.210113 3.163528 4.071991 2.632443 5.066807 4.684296 6.798603 1.095314 6.372932 6.073263 2.102497 2.911278 5.067526 4.386576 0.000000 2.729618 3.213253 7.034870 6.440970 1.014135 6.084620 3.788356 2.596238 2.095299 3.884091 2.508518 4.776612 2.108465 4.813565 3.791661 2.874283 3.116632 4.435013 2.036249 2.953945 0.000000 8.339735 4.841059 2.455281 3.945409 5.726258 2.699088 7.968200 3.363197 4.599182 2.132679 3.876151 2.176308 7.040462 1.086993 3.414359 7.457265 8.059332 2.433408 4.960378 7.194904 5.816141 0.000000 6.553562 5.624409 3.945192 2.455131 4.811991 2.698931 7.832689 3.363471 4.599629 3.876304 2.133142 2.176139 6.200135 3.414314 1.087157 7.035673 5.946940 4.962294 2.409416 6.713796 4.250511 4.336217 0.000000 2.421480 4.173966 9.334556 8.668657 3.256628 8.383108 5.421496 4.832521 3.884446 6.045094 4.834447 7.100560 2.885164 7.083982 6.083737 4.288851 1.093165 6.384977 4.156574 2.598485 3.638245 8.038423 6.399138 0.000000 2.426643 4.307260 8.208662 7.263151 2.742909 7.140127 5.530013 4.046871 3.534285 5.389934 3.602851 5.942019 3.031564 6.211178 4.744258 4.407879 1.092556 5.997149 2.697559 3.313795 2.627460 7.256760 4.878698 1.789074 0.000000 2.399501 5.606572 9.964632 8.933070 4.075215 8.879809 6.072100 5.752576 5.024158 7.086500 5.366824 7.706322 3.752698 7.966751 6.484874 5.010983 1.093353 7.604106 4.427668 3.895466 4.029517 9.002004 6.525276 1.772923 1.769697 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9383308 0.1740129 0.1588392</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-14.06979 -14.03870 -10.03760 -10.03235 -9.99311 -9.97034 -9.96099 -9.95751 -9.95611 -9.95456 -9.94881 -9.94863 -7.72459 -5.74839 -5.74257 -5.73261 -1.15945 -1.00772 -0.98949 -0.91139 -0.87243 -0.85494 -0.79531 -0.77749 -0.73621 -0.71788 -0.68292 -0.61107 -0.60637 -0.60010 -0.56776 -0.55169 -0.51887 -0.50572 -0.49707 -0.48744 -0.47308 -0.44639 -0.44165 -0.43940 -0.42806 -0.41920 -0.41274 -0.40157 -0.40094 -0.37641 -0.37176 -0.35579 -0.33563 -0.33170 -0.32443 -0.31482 -0.28733 -0.28577 -0.27784 -0.27395 -0.26774 -0.24981 -0.24808 -0.22933</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.15177 -0.08833 -0.08422 -0.05622 -0.03764 -0.01753 -0.01241 0.02029 0.04191 0.06081 0.06596 0.07248 0.09676 0.10868 0.11110 0.11506 0.11885 0.13218 0.13707 0.14290 0.15755 0.16085 0.17559 0.18554 0.19425 0.20785 0.20929 0.22493 0.22909 0.23571 0.24017 0.24624 0.26242 0.27114 0.28673 0.29068 0.29613 0.29726 0.30856 0.31159 0.31967 0.32902 0.34589 0.34957 0.35433 0.36767 0.37174 0.37897 0.39167 0.39394 0.41379 0.42638 0.43353 0.44512 0.45609 0.46531 0.48144 0.49494 0.50865 0.52162 0.52780 0.54735 0.54968 0.56081 0.56194 0.56873 0.60146 0.61388 0.62282 0.63382 0.64222 0.66480 0.67701 0.68038 0.68345 0.70417 0.72564 0.73055 0.76094 0.77246 0.80620 0.82958 0.83914 0.85495 0.87689 0.88131 0.88728 0.89923 0.92599 0.95313 0.98277 1.00233 1.01098 1.02021 1.04804 1.05575 1.07349 1.09567 1.11214 1.18121 1.20046 1.23628 1.28866 1.32463 1.36040 1.39617 1.44121 1.54365 1.66429 1.76830 5.10199 5.11446 5.19111 7.35350 22.22402 22.42453 22.47355 22.52972 22.53187 22.54881 22.59337 22.62462 22.68715 22.76357 31.33457 31.45191 31.47172 41.45106 41.52809 41.56757 191.59747</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
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                            delimiter="|"
                            dictRef="x:label"
                            size="196">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">0.74105 1.22735 0.97754 1.00845 1.07904 0.85695 1.80576 1.78810 1.80253 0.20969 0.21289 0.21005 0.79514 0.56436 0.75619 0.76322 0.27927 0.63988 1.13246 0.85922 0.97198 0.84986 1.31182 1.04047 1.05021 0.42222 0.29377 0.28677 1.13268 0.85887 0.98669 0.92191 1.17777 1.07599 1.06426 0.33208 0.28165 0.35968 1.13268 0.85888 0.98622 0.92119 1.33784 0.96050 1.02091 0.42145 0.21890 0.33626 1.15915 0.83111 0.82395 0.69657 0.93637 1.10986 1.07504 0.07806 0.37370 0.27129 1.15952 0.83050 0.89807 0.58074 1.02568 0.96617 0.98216 0.16914 0.07611 0.27704 1.16042 0.82959 0.95481 0.74021 0.84831 0.95360 0.92281 0.19491 0.16871 0.18217 1.17431 0.81380 0.76353 0.42056 0.92061 0.92830 0.79218 -0.05722 -0.26370 0.16608 1.17444 0.81396 0.79391 0.19456 0.91917 0.80218 0.81131 0.09270 0.12549 0.09532 1.17434 0.81397 0.75423 0.56526 0.92183 0.94543 0.77112 0.04007 0.16765 0.19573 1.17431 0.81397 0.74994 0.55435 0.93633 0.92763 0.78677 0.11442 0.07794 0.21851 1.17429 0.81396 0.77282 0.29358 0.81122 0.95311 0.85897 -0.05911 -0.17780 0.16450 1.17424 0.81418 0.71250 0.79852 0.79721 0.87193 0.97599 0.06647 0.05467 0.26553 1.17436 0.81400 0.75659 0.55902 0.95235 0.91918 0.75754 0.12461 0.11737 0.19206 1.17435 0.81399 0.75529 0.55389 0.92604 0.93787 0.76600 0.09512 0.16588 0.20194 1.17456 0.81373 0.78119 0.26721 0.82159 0.87387 0.85354 0.18704 0.13674 0.16303 1.17417 0.81436 0.72375 0.81605 0.93023 0.92185 0.89226 0.20532 0.20173 0.18133 0.51138 0.19907 0.52015 0.24438 0.50242 0.14792 0.49240 0.17238 0.50955 0.19272 0.51032 0.19689 0.50895 0.21425 0.51190 0.22966 0.50544 0.21877</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8417 4.1458 1.6499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8272</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.6768 -102.1650 -110.4013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.0334 6.0710 1.1484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.9291 17.5827 9.3464 19.0334 6.0710 1.1484</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.5894 -25.1258 0.4060 -42.2199 13.0206 77.0500 -52.3997 -3.8418 15.5772 -4.4021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8333.7860 -1089.5684 -448.2202 19.5225 137.2032 -44.9540 2.4013 39.1400 6.1481 -1418.5945 -1257.7352 -292.7341 -8.8911 46.7841 -13.2040</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.243117"
                                 y3="1.871621"
                                 z3="-0.027679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.592265"
                                 y3="-0.782134"
                                 z3="1.654858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.309363"
                                 y3="-0.662243"
                                 z3="0.393368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.981212"
                                 y3="0.894502"
                                 z3="-1.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.035209"
                                 y3="0.14231"
                                 z3="-0.432234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.551015"
                                 y3="0.082882"
                                 z3="-0.336327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.757105"
                                 y3="-1.06574"
                                 z3="-2.238231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.310785"
                                 y3="-0.154471"
                                 z3="0.28069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.162596"
                                 y3="-0.289003"
                                 z3="0.567113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.191283"
                                 y3="-0.945317"
                                 z3="1.064002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.84252"
                                 y3="0.729417"
                                 z3="-0.695826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.08042"
                                 y3="0.000605"
                                 z3="-0.119441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.477238"
                                 y3="0.116457"
                                 z3="-0.224455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.582061"
                                 y3="-0.877696"
                                 z3="0.867089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.232727"
                                 y3="0.812682"
                                 z3="-0.902025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.186646"
                                 y3="-0.539031"
                                 z3="-1.332521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.471645"
                                 y3="2.295852"
                                 z3="1.638747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.759135"
                                 y3="-1.601418"
                                 z3="1.825326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.191119"
                                 y3="1.38819"
                                 z3="-1.281039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.655274"
                                 y3="-0.422074"
                                 z3="0.724196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.685894"
                                 y3="0.492269"
                                 z3="-1.325566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.278871"
                                 y3="-1.481547"
                                 z3="1.453762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.667823"
                                 y3="1.488902"
                                 z3="-1.642099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.732279"
                                 y3="1.530923"
                                 z3="2.385179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.379039"
                                 y3="2.388801"
                                 z3="1.547401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.903727"
                                 y3="3.26616"
                                 z3="1.929676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.111005 0.000000 9.891795 7.016993 0.000000 9.355130 7.376694 2.281834 0.000000 2.833556 2.325241 7.434491 7.102976 0.000000 8.979510 6.515594 1.289480 1.290233 6.587190 0.000000 3.711982 5.025215 10.412584 9.983442 3.482777 9.569623 0.000000 4.993813 2.429794 5.025565 5.023239 2.469823 4.291456 5.732267 0.000000 3.809420 1.269245 6.485041 6.513162 1.395054 5.796539 4.625340 1.506980 0.000000 6.217685 2.850242 4.181920 4.802897 3.719127 3.782316 6.804599 1.419257 2.493671 0.000000 5.254974 3.706572 4.803722 4.177886 2.948813 3.781558 6.079260 1.420417 2.579280 2.454254 0.000000 7.559320 5.059131 2.381286 2.381810 5.127142 1.488777 8.188600 2.802683 4.307949 2.421600 2.423136 0.000000 1.925069 2.809343 8.842649 8.554933 1.457151 8.029103 2.662883 3.831148 2.479626 4.958082 4.388419 6.559523 0.000000 7.412314 4.249083 2.776510 3.653274 4.903859 2.499540 7.971307 2.454712 3.802500 1.406275 2.837520 1.411742 6.236579 0.000000 6.619848 4.869461 3.649539 2.770685 4.345731 2.495412 7.360141 2.455211 3.860090 2.835564 1.407881 1.410847 5.792023 2.471674 0.000000 2.741723 3.964132 9.652361 9.279697 2.429697 8.816230 1.192961 4.793456 3.579944 5.901738 5.225596 7.387356 1.469944 7.125193 6.574254 0.000000 1.884706 3.606429 9.349192 9.039656 3.315125 8.553434 5.289960 4.706929 3.627889 5.707750 5.149366 7.161630 2.867284 6.878533 6.418347 4.168480 0.000000 6.365387 2.495871 4.861802 5.785004 3.993184 4.678457 6.872289 2.163463 2.645484 1.093999 3.434523 3.425925 5.009946 2.182899 3.929096 5.963340 5.755261 0.000000 4.633257 4.063281 5.762320 4.815621 2.688721 4.648118 5.605615 2.198435 2.839223 3.456124 1.095800 3.409217 4.023745 3.932593 2.154768 4.783478 4.771252 4.348551 0.000000 2.484333 2.291677 8.973954 8.954866 2.068930 8.289926 3.225572 3.999742 2.501165 4.886550 4.855156 6.801468 1.105283 6.255586 6.231996 2.127468 2.873543 4.700038 4.700294 0.000000 3.182218 3.242807 7.295289 6.679746 1.021046 6.328129 3.562680 2.642926 2.113400 4.006848 2.616426 4.941075 2.136023 4.989987 3.954446 2.705068 3.902432 4.504421 2.080345 2.985968 0.000000 8.367718 4.925199 2.432815 3.976516 5.867993 2.696333 8.853284 3.456409 4.683476 2.190315 3.930000 2.170513 7.142482 1.092871 3.450744 8.024068 7.737728 2.549803 5.024812 7.052455 6.022417 0.000000 7.107315 5.846014 3.968411 2.421748 5.039404 2.688558 7.874715 3.457372 4.765887 3.927923 2.191799 2.168814 6.454077 3.450241 1.092837 7.154866 7.007724 5.021574 2.504909 7.016605 4.477535 4.333740 0.000000 2.489762 3.234697 9.514651 9.459865 3.570170 8.838347 5.400820 4.859609 3.636037 5.667340 5.573490 7.418077 2.979253 6.926538 6.848568 4.279306 1.100094 5.504344 5.371646 2.564955 4.363041 7.687571 7.561882 0.000000 2.494622 3.268851 8.351777 8.011805 3.013950 7.542635 5.649785 3.912537 3.100214 4.908892 4.261932 6.187692 3.083677 5.978740 5.454560 4.487048 1.100351 5.084017 3.950570 3.194912 3.511584 6.855677 6.037677 1.808062 0.000000 2.427173 4.669804 10.132799 9.727731 4.339172 9.314005 6.071661 5.672917 4.691434 6.666713 5.987920 7.977534 3.839636 7.769561 7.189865 5.020105 1.101287 6.741401 5.532019 3.888185 4.817661 8.623047 7.687750 1.802200 1.800157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9731813 0.1555452 0.1543682</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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6608 LenP2D= 21522.</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= 196 RedAO= T EigKep= 5.95D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.85759250146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.13241838307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.725174118383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.78189071142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.350527671651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.04046257906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.258571867640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.24535987656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204897297502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.26651390566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021154029092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.27892615726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012412251601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28158130472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002655147468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28312681524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001545510515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28328877233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161957092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28356467937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275907040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28359115476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026475391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28359691767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005762905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368253052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085612854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368246832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368265136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368274366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368277917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368278998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368279125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368279129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.28368279128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1173.28368279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.169994788027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.181409130076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625423704453e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.24563981e-01 1.63109682e+00 6.49104876e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032369137 0.013277356 -0.029221924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028110388 -0.034956451 0.036662459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028085733 -0.040736777 0.010797056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009279251 0.047231355 -0.018031293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003975691 -0.003477318 0.004723452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004462273 0.000446175 -0.000644248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024598632 -0.049555864 -0.042921751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034633824 0.002477160 -0.003448991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014308678 0.021390928 -0.021814612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017102132 -0.014161629 0.003193740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019381062 0.017168234 -0.008213606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027159620 -0.003818346 0.004552380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013531109 -0.015341110 0.004870607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003872704 -0.018614777 0.006353723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243541 0.020426596 -0.006047888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014702922 0.049583799 0.040129506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011173950 0.007189316 0.015292305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005693897 -0.002098335 0.002398227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005134977 0.003312635 0.000237641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160774 -0.005321637 0.005817581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956049 0.000813345 -0.007396980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007387410 0.000545365 -0.001375876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007656762 0.001631981 -0.001480993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501512 -0.001260140 0.006375014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098387 0.000464887 0.001392014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004692381 0.003383251 -0.002197542</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049583799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018406465</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">-1173.31188461867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31202761083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142992163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31202663768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000973148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31202827345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001635768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208835816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060084704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31207437172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013986434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208809586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013724142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208896253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000866669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208900320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208900931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208900954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208900962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31208900964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1173.31208901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.168671859483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.127966142136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599667731521e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-88.113269 -18.819298 -18.819101 -18.778064 -14.229710 -14.079232 -14.045309 -10.049252 -10.032224 -10.001523 -9.977689 -9.974916 -9.967343 -9.964548 -9.961495 -9.956933 -9.941524 -7.713644 -5.737496 -5.732569 -5.722013 -1.128869 -0.993886 -0.973958 -0.902279 -0.862167 -0.843811 -0.777221 -0.754631 -0.733258 -0.704468 -0.674264 -0.605975 -0.602729 -0.591687 -0.572225 -0.551878 -0.518510 -0.493981 -0.487403 -0.474530 -0.463614 -0.447472 -0.443222 -0.437334 -0.428199 -0.406293 -0.404405 -0.399346 -0.386459 -0.381646 -0.367455 -0.354221 -0.331259 -0.327949 -0.323374 -0.314371 -0.289049 -0.283866 -0.279786 -0.274597 -0.264606 -0.256917 -0.251851 -0.223374 -0.161153 -0.105253 -0.090360 -0.066467 -0.050017 -0.032150 -0.021334 0.020375 0.030265 0.043144 0.061579 0.065720 0.078788 0.091305 0.109687 0.116533 0.120583 0.125585 0.130321 0.138766 0.145113 0.155794 0.158162 0.178448 0.188415 0.198097 0.198734 0.213831 0.224455 0.226354 0.240846 0.247157 0.252959 0.261574 0.280155 0.290240 0.294414 0.297076 0.298465 0.304627 0.317780 0.321842 0.330773 0.341951 0.348217 0.362088 0.362887 0.369915 0.373626 0.378922 0.389769 0.408095 0.420351 0.447585 0.457603 0.459534 0.466407 0.480255 0.484604 0.513136 0.523254 0.525760 0.536132 0.548916 0.563560 0.572254 0.575099 0.583508 0.601143 0.619222 0.639833 0.656891 0.660087 0.678834 0.689774 0.714228 0.719634 0.740812 0.756059 0.767147 0.791708 0.796477 0.820102 0.853525 0.857908 0.871310 0.873847 0.894431 0.915800 0.928760 0.987058 1.000468 1.008385 1.022266 1.040627 1.061359 1.077787 1.086331 1.113118 1.158369 1.191300 1.217211 1.283890 1.313149 1.352283 1.416916 1.436515 1.527363 1.685446 1.725935 5.107132 5.122872 5.190153 7.322675 22.221396 22.414608 22.454128 22.522336 22.525567 22.541524 22.589833 22.608957 22.671152 22.726785 31.322094 31.450410 31.461358 41.430161 41.529277 41.536105 191.553157</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2504.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 10:12:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.282530 -0.218774 -0.191595 -0.194817 -0.355088 0.034874 0.044464 0.341536 0.176961 -0.349618 -0.354165 0.394450 -0.531248 -0.367060 -0.390375 -0.072495 -0.861047 0.289554 0.235475 0.349658 0.335219 0.297735 0.292785 0.276808 0.258440 0.275794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74110 1.22728 0.97845 1.00829 1.08461 0.86660 1.80564 1.79189 1.79625 0.21012 0.21281 0.21132 0.78788 0.60476 0.67085 0.79518 0.45511 0.52465 1.13253 0.85916 0.97308 0.86900 1.28220 1.03230 1.05882 0.42813 0.35815 0.27106 1.13277 0.85881 0.99290 0.93126 1.20831 1.02286 1.05179 0.35950 0.31386 0.32287 1.13277 0.85881 0.99261 0.93071 1.32352 0.99303 0.96700 0.42300 0.29868 0.27780 1.15917 0.83108 0.82465 0.71415 0.94099 1.15223 1.01468 0.08162 0.43406 0.19073 1.15967 0.83047 0.89546 0.64445 1.00335 0.95237 0.95223 0.17618 0.18612 0.17094 1.16049 0.82956 0.95970 0.75985 0.86499 0.86808 0.95908 0.19790 0.19857 0.18151 1.17438 0.81387 0.75697 0.47925 0.89787 0.84465 0.85365 -0.06642 -0.02659 -0.03668 1.17452 0.81400 0.79137 0.23964 0.90653 0.75692 0.82824 0.06148 0.16431 0.06101 1.17440 0.81400 0.75507 0.58214 0.91784 0.83588 0.85352 0.03410 0.18627 0.17652 1.17437 0.81402 0.74978 0.57647 0.92666 0.84618 0.84223 0.09541 0.15284 0.14493 1.17443 0.81398 0.77218 0.36044 0.77604 0.89080 0.89680 -0.06857 0.00896 -0.01728 1.17432 0.81418 0.71072 0.79530 0.78258 0.87002 0.95059 0.05963 0.12829 0.18466 1.17438 0.81402 0.75558 0.57452 0.94520 0.82991 0.83951 0.11045 0.16323 0.14789 1.17438 0.81403 0.75551 0.56310 0.92064 0.84054 0.85362 0.09391 0.17459 0.17607 1.17461 0.81379 0.78348 0.30074 0.82819 0.81657 0.87308 0.18861 0.17493 0.13493 1.17427 0.81436 0.72410 0.82011 0.93068 0.94749 0.81652 0.21888 0.22511 0.15519 0.50717 0.20431 0.51523 0.25538 0.49284 0.16561 0.49045 0.18083 0.50523 0.20044 0.50533 0.20175 0.50568 0.21466 0.50796 0.22646 0.50413 0.23579</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.227202 -0.264435 -0.194914 -0.197921 -0.343366 0.028765 0.020260 0.309037 0.201988 -0.329729 -0.322878 0.392226 -0.470280 -0.354691 -0.366388 -0.088928 -0.826703 0.288520 0.229389 0.341548 0.328719 0.294336 0.292917 0.279661 0.265577 0.260088</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.63148801e-01 9.62558846e-01 6.16683700e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9230 2.4466 1.5675</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0487</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7974 9.0478 -0.7730</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.1779 18.4191 11.7588 9.7974 9.0478 -0.7730</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.3173 -69.1680 22.0332 -39.0052 -4.6412 98.3088 -62.6530 -9.6413 19.9152 -1.8627</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9144.7082 -812.3479 -828.1957 -212.1158 317.1374 -279.0776 -1.3805 113.9140 -43.8988 -1387.3604 -1504.9753 -258.8400 -0.3577 69.8579 -23.1668</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">-1173.312089</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.709E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.987E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.4365121,13.6941585,8.7423536,7.2841302,6.7268511,-0.5747223</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N3O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3631488 0.9625588 0.6166837</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.24311682"
                        y3="1.87162086"
                        z3="-0.02767931">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023835 -0.000038635 0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022214 -0.000038912 0.000016629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000056927 -0.000012950 0.000032756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000051108 0.000043192 -0.000023438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032942 0.000028767 0.000052478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000137600 -0.000049939 -0.000014896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021428 0.000045243 0.000042834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000067251 -0.000064620 0.000023053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000066151 0.000064112 -0.000046642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000038283 0.000002391 0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000074816 0.000043129 -0.000055288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035191 0.000023306 -0.000001807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024824 0.000030800 -0.000042862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000063234 -0.000043021 0.000033067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000067473 0.000024783 -0.000018258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002012 -0.000025166 -0.000022726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000104136 0.000058442 -0.000048247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016593 -0.000001140 -0.000000071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000025213 -0.000003979 0.000031914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006642 -0.000010433 0.000013994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008417 -0.000006413 -0.000033631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020353 0.000002366 -0.000016150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000026070 -0.000000652 0.000011054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027743 -0.000011155 0.000033686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000041853 -0.000030096 0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027959 -0.000029421 0.000030010</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59226507"
                        y3="-0.78213381"
                        z3="1.654858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.30936265"
                        y3="-0.66224327"
                        z3="0.3933685"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.98121178"
                        y3="0.89450201"
                        z3="-1.24236559"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.03520882"
                        y3="0.14231002"
                        z3="-0.43223355"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.55101501"
                        y3="0.08288227"
                        z3="-0.33632712"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.75710546"
                        y3="-1.06573982"
                        z3="-2.23823117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31078503"
                        y3="-0.1544714"
                        z3="0.28068975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1625965"
                        y3="-0.28900255"
                        z3="0.56711315"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1912831"
                        y3="-0.94531718"
                        z3="1.0640016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8425198"
                        y3="0.72941726"
                        z3="-0.6958257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.08042042"
                        y3="0.00060525"
                        z3="-0.11944073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47723837"
                        y3="0.11645715"
                        z3="-0.22445471"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58206085"
                        y3="-0.87769559"
                        z3="0.86708922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23272714"
                        y3="0.81268157"
                        z3="-0.90202503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1866465"
                        y3="-0.53903139"
                        z3="-1.3325208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.47164489"
                        y3="2.2958523"
                        z3="1.63874718"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.75913545"
                        y3="-1.60141801"
                        z3="1.82532582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.19111935"
                        y3="1.38818962"
                        z3="-1.28103869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.65527424"
                        y3="-0.42207393"
                        z3="0.72419589"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68589364"
                        y3="0.49226877"
                        z3="-1.32556597"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27887119"
                        y3="-1.48154706"
                        z3="1.45376225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.66782334"
                        y3="1.48890179"
                        z3="-1.64209932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.73227926"
                        y3="1.53092345"
                        z3="2.38517929"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.3790388"
                        y3="2.38880136"
                        z3="1.54740076"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.90372673"
                        y3="3.26616032"
                        z3="1.92967628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9N3O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.24312"
                        y3="1.87162"
                        z3="-0.02768"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59227"
                        y3="-0.78213"
                        z3="1.65486"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.30936"
                        y3="-0.66224"
                        z3="0.39337"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.98121"
                        y3="0.8945"
                        z3="-1.24237"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.03521"
                        y3="0.14231"
                        z3="-0.43223"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.55102"
                        y3="0.08288"
                        z3="-0.33633"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.75711"
                        y3="-1.06574"
                        z3="-2.23823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31079"
                        y3="-0.15447"
                        z3="0.28069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1626"
                        y3="-0.2890"
                        z3="0.56711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.19128"
                        y3="-0.94532"
                        z3="1.0640"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.84252"
                        y3="0.72942"
                        z3="-0.69583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.08042"
                        y3="0.00061"
                        z3="-0.11944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47724"
                        y3="0.11646"
                        z3="-0.22446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58206"
                        y3="-0.8777"
                        z3="0.86709"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23273"
                        y3="0.81268"
                        z3="-0.90203"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18665"
                        y3="-0.53903"
                        z3="-1.33252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.47165"
                        y3="2.29585"
                        z3="1.63875"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.75914"
                        y3="-1.60142"
                        z3="1.82533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.19112"
                        y3="1.38819"
                        z3="-1.28104"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.65527"
                        y3="-0.42207"
                        z3="0.7242"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68589"
                        y3="0.49227"
                        z3="-1.32557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27887"
                        y3="-1.48155"
                        z3="1.45376"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.66782"
                        y3="1.4889"
                        z3="-1.6421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.73228"
                        y3="1.53092"
                        z3="2.38518"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.37904"
                        y3="2.3888"
                        z3="1.5474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.90373"
                        y3="3.26616"
                        z3="1.92968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 3 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</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/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/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-18341.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=000035862-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000165 0.000052 0.127889 0.029255</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.666900e-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">1186.3144499214</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.243117"
                                 y3="1.871621"
                                 z3="-0.027679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.592265"
                                 y3="-0.782134"
                                 z3="1.654858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.309363"
                                 y3="-0.662243"
                                 z3="0.393368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.981212"
                                 y3="0.894502"
                                 z3="-1.242366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.035209"
                                 y3="0.14231"
                                 z3="-0.432234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.551015"
                                 y3="0.082882"
                                 z3="-0.336327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.757105"
                                 y3="-1.06574"
                                 z3="-2.238231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.310785"
                                 y3="-0.154471"
                                 z3="0.28069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.162596"
                                 y3="-0.289003"
                                 z3="0.567113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.191283"
                                 y3="-0.945317"
                                 z3="1.064002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.84252"
                                 y3="0.729417"
                                 z3="-0.695826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.08042"
                                 y3="0.000605"
                                 z3="-0.119441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.477238"
                                 y3="0.116457"
                                 z3="-0.224455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.582061"
                                 y3="-0.877696"
                                 z3="0.867089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.232727"
                                 y3="0.812682"
                                 z3="-0.902025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.186646"
                                 y3="-0.539031"
                                 z3="-1.332521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.471645"
                                 y3="2.295852"
                                 z3="1.638747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.759135"
                                 y3="-1.601418"
                                 z3="1.825326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.191119"
                                 y3="1.38819"
                                 z3="-1.281039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.655274"
                                 y3="-0.422074"
                                 z3="0.724196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.685894"
                                 y3="0.492269"
                                 z3="-1.325566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.278871"
                                 y3="-1.481547"
                                 z3="1.453762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.667823"
                                 y3="1.488902"
                                 z3="-1.642099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.732279"
                                 y3="1.530923"
                                 z3="2.385179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.379039"
                                 y3="2.388801"
                                 z3="1.547401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.903727"
                                 y3="3.26616"
                                 z3="1.929676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.111005 0.000000 9.891796 7.016994 0.000000 9.355131 7.376694 2.281833 0.000000 2.833556 2.325242 7.434491 7.102976 0.000000 8.979510 6.515594 1.289480 1.290234 6.587190 0.000000 3.711982 5.025215 10.412584 9.983442 3.482776 9.569622 0.000000 4.993813 2.429794 5.025566 5.023239 2.469823 4.291456 5.732267 0.000000 3.809420 1.269245 6.485040 6.513162 1.395055 5.796538 4.625340 1.506980 0.000000 6.217685 2.850242 4.181921 4.802898 3.719127 3.782316 6.804599 1.419257 2.493671 0.000000 5.254974 3.706572 4.803722 4.177886 2.948813 3.781558 6.079260 1.420417 2.579280 2.454254 0.000000 7.559320 5.059131 2.381287 2.381811 5.127141 1.488778 8.188599 2.802683 4.307948 2.421600 2.423135 0.000000 1.925069 2.809343 8.842649 8.554933 1.457151 8.029103 2.662882 3.831148 2.479626 4.958082 4.388419 6.559522 0.000000 7.412315 4.249083 2.776510 3.653274 4.903859 2.499540 7.971307 2.454712 3.802499 1.406275 2.837520 1.411742 6.236579 0.000000 6.619848 4.869461 3.649539 2.770685 4.345731 2.495412 7.360140 2.455211 3.860090 2.835565 1.407880 1.410847 5.792023 2.471675 0.000000 2.741723 3.964132 9.652360 9.279696 2.429696 8.816229 1.192961 4.793456 3.579944 5.901738 5.225596 7.387355 1.469944 7.125193 6.574253 0.000000 1.884706 3.606429 9.349192 9.039656 3.315125 8.553434 5.289959 4.706929 3.627889 5.707750 5.149366 7.161630 2.867284 6.878533 6.418347 4.168480 0.000000 6.365387 2.495870 4.861803 5.785005 3.993185 4.678457 6.872289 2.163463 2.645484 1.093999 3.434524 3.425925 5.009945 2.182900 3.929096 5.963339 5.755261 0.000000 4.633256 4.063281 5.762320 4.815622 2.688721 4.648118 5.605614 2.198436 2.839223 3.456125 1.095801 3.409217 4.023744 3.932594 2.154768 4.783478 4.771251 4.348552 0.000000 2.484333 2.291676 8.973954 8.954866 2.068930 8.289926 3.225571 3.999742 2.501165 4.886550 4.855157 6.801467 1.105283 6.255586 6.231996 2.127468 2.873542 4.700037 4.700294 0.000000 3.182218 3.242807 7.295290 6.679747 1.021046 6.328130 3.562680 2.642926 2.113400 4.006849 2.616427 4.941075 2.136023 4.989988 3.954446 2.705067 3.902431 4.504421 2.080345 2.985968 0.000000 8.367718 4.925199 2.432816 3.976516 5.867993 2.696332 8.853283 3.456409 4.683475 2.190315 3.930000 2.170513 7.142481 1.092870 3.450744 8.024067 7.737728 2.549804 5.024812 7.052455 6.022417 0.000000 7.107314 5.846014 3.968411 2.421749 5.039404 2.688558 7.874714 3.457372 4.765886 3.927922 2.191799 2.168813 6.454076 3.450241 1.092836 7.154865 7.007723 5.021574 2.504909 7.016604 4.477535 4.333740 0.000000 2.489762 3.234696 9.514651 9.459865 3.570169 8.838347 5.400819 4.859608 3.636037 5.667339 5.573490 7.418077 2.979253 6.926538 6.848568 4.279305 1.100094 5.504343 5.371646 2.564954 4.363040 7.687570 7.561881 0.000000 2.494622 3.268851 8.351777 8.011805 3.013950 7.542635 5.649784 3.912537 3.100215 4.908892 4.261932 6.187692 3.083677 5.978741 5.454560 4.487047 1.100351 5.084017 3.950571 3.194912 3.511584 6.855677 6.037677 1.808061 0.000000 2.427172 4.669804 10.132799 9.727731 4.339172 9.314005 6.071660 5.672917 4.691435 6.666713 5.987920 7.977533 3.839636 7.769561 7.189865 5.020105 1.101287 6.741401 5.532018 3.888185 4.817661 8.623046 7.687749 1.802200 1.800157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N3O3S</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="-4.109126"
                                 y3="-0.565413"
                                 z3="-1.096074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.219258"
                                 y3="-0.952834"
                                 z3="1.802017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.639294"
                                 y3="-0.179411"
                                 z3="0.536997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.164788"
                                 y3="0.57185"
                                 z3="-1.56472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.749294"
                                 y3="0.493988"
                                 z3="0.060604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.813603"
                                 y3="0.158292"
                                 z3="-0.394104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.34802"
                                 y3="2.765971"
                                 z3="0.523687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.615003"
                                 y3="-0.10153"
                                 z3="0.454921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.838951"
                                 y3="-0.231848"
                                 z3="0.82912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.566653"
                                 y3="-0.470992"
                                 z3="1.440898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.060423"
                                 y3="0.337134"
                                 z3="-0.820524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.357445"
                                 y3="0.065594"
                                 z3="-0.09835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.182312"
                                 y3="0.382277"
                                 z3="0.299917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.944742"
                                 y3="-0.385929"
                                 z3="1.173978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.436466"
                                 y3="0.423285"
                                 z3="-1.105497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.828414"
                                 y3="1.696397"
                                 z3="0.427889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.378917"
                                 y3="-2.271589"
                                 z3="-0.76763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.198782"
                                 y3="-0.827393"
                                 z3="2.407585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.349467"
                                 y3="0.581718"
                                 z3="-1.617706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.307997"
                                 y3="-0.205045"
                                 z3="1.227767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.435344"
                                 y3="1.111515"
                                 z3="-0.689483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.69576"
                                 y3="-0.658926"
                                 z3="1.919505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.80541"
                                 y3="0.751469"
                                 z3="-2.080415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.565844"
                                 y3="-2.572072"
                                 z3="0.273991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.299941"
                                 y3="-2.27926"
                                 z3="-0.983321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.899723"
                                 y3="-2.95679"
                                 z3="-1.45472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 3 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9731812 0.1555452 0.1543682</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= 7750 NPrTT= 39723 LenC2= 6608 LenP2D= 21522.</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= 196 RedAO= T EigKep= 5.95D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.87164989420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1172.03017555403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.841474340171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.78536279811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.244812755913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.02279863449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.237435836376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.27340460781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250605973321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.27827618308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004871575272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.29501630315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016740120070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.30952459695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014508293794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31155072723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002026130279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31166838878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117661553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31199901086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330622079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31202228788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023277024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31203289503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010607150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209851881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065623781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209766422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000854596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209872860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001064386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209879332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209883414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209887784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209888195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209888209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209888213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1173.31209888214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1173.31209888</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.168671667869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.127965742104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.599667525432e+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=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   402653184 MDV=   216146192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146192 LenY=   216107335</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652724 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=190200984.</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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 5.56D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 3.75D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.15D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.62D-03 7.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 4.54D-07 8.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 5.59D-11 7.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 6.41D-15 1.82D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 404 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 165.96 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">241.337 -7.642 120.944 5.183 -12.509 135.595</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.042 -26.483 237.766 23.499 -74.176 348.090</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">PT1321S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 10:18:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-88.11327 -18.81930 -18.81910 -18.77806 -14.22971 -14.07924 -14.04531 -10.04925 -10.03222 -10.00153 -9.97769 -9.97492 -9.96735 -9.96455 -9.96150 -9.95694 -9.94152 -7.71365 -5.73750 -5.73257 -5.72202 -1.12887 -0.99389 -0.97396 -0.90228 -0.86217 -0.84381 -0.77722 -0.75463 -0.73326 -0.70447 -0.67426 -0.60598 -0.60273 -0.59169 -0.57223 -0.55188 -0.51851 -0.49398 -0.48740 -0.47453 -0.46361 -0.44747 -0.44322 -0.43733 -0.42820 -0.40629 -0.40441 -0.39934 -0.38646 -0.38165 -0.36746 -0.35422 -0.33126 -0.32795 -0.32338 -0.31437 -0.28905 -0.28387 -0.27978 -0.27460 -0.26461 -0.25692 -0.25185 -0.22338</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.16115 -0.10525 -0.09036 -0.06647 -0.05002 -0.03216 -0.02134 0.02037 0.03026 0.04314 0.06158 0.06572 0.07878 0.09129 0.10969 0.11654 0.12059 0.12558 0.13032 0.13876 0.14511 0.15580 0.15815 0.17844 0.18842 0.19814 0.19874 0.21388 0.22442 0.22634 0.24079 0.24715 0.25297 0.26158 0.28017 0.29024 0.29444 0.29706 0.29844 0.30461 0.31777 0.32185 0.33075 0.34194 0.34809 0.36212 0.36292 0.36991 0.37360 0.37890 0.38979 0.40811 0.42033 0.44759 0.45762 0.45952 0.46636 0.48026 0.48453 0.51315 0.52326 0.52573 0.53614 0.54893 0.56356 0.57225 0.57509 0.58350 0.60113 0.61934 0.63984 0.65689 0.66010 0.67884 0.68980 0.71422 0.71962 0.74081 0.75604 0.76716 0.79170 0.79648 0.82012 0.85351 0.85791 0.87130 0.87386 0.89440 0.91580 0.92874 0.98706 1.00046 1.00840 1.02221 1.04062 1.06135 1.07779 1.08633 1.11311 1.15837 1.19132 1.21720 1.28389 1.31312 1.35230 1.41692 1.43653 1.52734 1.68548 1.72593 5.10712 5.12287 5.19013 7.32267 22.22139 22.41461 22.45413 22.52233 22.52556 22.54152 22.58983 22.60895 22.67115 22.72678 31.32209 31.45041 31.46136 41.43016 41.52928 41.53610 191.55315</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.227268 -0.264483 -0.194913 -0.197916 -0.343385 0.028767 0.020250 0.308978 0.202014 -0.329805 -0.322777 0.392201 -0.470391 -0.354606 -0.366402 -0.088905 -0.826711 0.288565 0.229380 0.341569 0.328738 0.294329 0.292922 0.279650 0.265584 0.260079</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.227268 -0.264483 -0.194913 -0.197916 -0.014647 0.028767 0.020250 0.308978 0.202014 -0.041240 -0.093397 0.392201 -0.128822 -0.060277 -0.073480 -0.088905 -0.021398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.51075174e-01 -9.73502869e-01 -5.35792174e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41336881e+02 -7.64169432e+00 1.20944286e+02 5.18321297e+00 -1.25091069e+01 1.35595469e+02</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">-4.7092 -0.0013 0.0007 0.0020 2.9893 11.3987 24.5219 28.5670 48.3563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">24.5125 28.5625 48.3439 60.9058 62.5607 76.2808 92.4514 119.3187 122.8305 178.5963 202.9062 232.2408 259.1451 269.9727 306.7816 339.8771 407.4862 419.9391 446.6842 461.8812 488.8390 514.1774 571.0488 578.3876 623.9033 651.2820 656.3531 665.5297 687.7977 712.6829 765.4807 785.5515 845.4955 848.4369 884.9176 950.6929 969.5359 986.8737 998.8446 1003.4880 1011.1276 1047.8119 1091.5944 1112.5991 1133.7982 1185.5775 1217.6791 1218.4572 1249.8643 1298.0812 1305.6161 1348.8614 1368.3306 1402.6646 1409.2822 1442.2933 1457.9640 1459.8600 1486.8397 1576.2818 1607.4694 1609.6505 2198.6041 3013.7527 3038.0247 3133.7553 3137.7099 3140.4228 3168.0317 3185.9280 3189.1029 3562.8662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.9806 5.9079 3.4766 7.9847 7.3143 6.0480 8.1089 3.6442 1.4399 7.7813 5.1653 6.4036 8.4922 6.7641 9.4880 4.9090 2.8652 6.6388 8.3565 5.3551 7.8724 6.6155 5.8652 1.3233 6.7462 6.7740 6.3798 6.4995 4.3709 6.5608 4.8492 9.1228 3.6020 1.6375 1.5910 2.5382 1.1869 1.3685 1.6958 2.9100 1.4443 4.6296 3.1326 1.3334 2.8800 1.3852 1.4195 3.4844 1.7211 1.3508 1.6139 1.1321 6.8013 10.6725 3.9903 1.0577 1.0876 1.7900 2.2772 7.5640 6.8625 6.7478 12.5647 1.0289 1.0828 1.1044 1.0905 1.1048 1.0899 1.0946 1.0966 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0021 0.0028 0.0048 0.0175 0.0169 0.0207 0.0408 0.0306 0.0128 0.1462 0.1253 0.2035 0.3360 0.2905 0.5261 0.3341 0.2803 0.6898 0.9824 0.6731 1.1084 1.0305 1.1269 0.2608 1.5472 1.6929 1.6193 1.6962 1.2183 1.9634 1.6741 3.3169 1.5171 0.6945 0.7340 1.3516 0.6574 0.7852 0.9968 1.7265 0.8700 2.9947 2.1993 0.9725 2.1813 1.1471 1.2401 3.0479 1.5841 1.3411 1.6209 1.2136 7.5028 12.3715 4.6693 1.2964 1.3621 2.2476 2.9660 11.0731 10.4476 10.3009 35.7846 5.5061 5.8879 6.3900 6.3254 6.4196 6.4447 6.5459 6.5709 8.0626</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.5184 1.6372 0.8129 3.0727 2.8578 4.9378 7.4392 0.6146 0.9528 11.3525 1.4094 4.9227 0.3319 11.0806 3.2169 6.3589 0.3444 2.2009 12.0972 2.2716 4.6372 0.5840 14.4582 90.3606 1.3408 9.6643 3.8846 8.0969 32.3614 80.0112 4.2076 37.1684 2.0765 20.2468 47.1323 4.7160 5.7353 1.8068 19.4164 9.2406 0.2975 15.4712 23.3178 42.1334 69.2654 33.8186 33.5898 301.9827 37.7605 31.9617 122.9947 2.4289 88.6710 0.2624 40.6581 22.1583 20.5659 226.6772 127.5188 95.9509 27.9645 11.4906 3.4574 12.6913 25.8719 13.7664 10.3756 7.0734 1.4439 1.7613 1.7623 22.5395</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.01 0.09 -0.06 0.00 -0.06 0.00 0.01 0.28 0.08 -0.02 -0.17 -0.08 0.01 -0.05 0.00 -0.01 0.04 0.00 0.07 -0.01 0.17 0.00 -0.05 0.01 0.00 -0.06 0.01 0.01 0.13 0.07 -0.01 -0.22 -0.05 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 0.17 0.07 -0.01 -0.20 -0.06 0.04 -0.02 0.09 -0.08 0.04 -0.14 0.03 0.25 0.12 -0.03 -0.39 -0.09 0.00 -0.08 -0.04 0.03 -0.02 0.03 0.02 0.32 0.11 -0.02 -0.34 -0.11 -0.16 -0.03 -0.17 -0.07 0.02 -0.07 -0.06 0.10 -0.22 -0.11 0.01 0.06 0.01 -0.09 -0.09 0.02 0.10 0.07 0.05 0.17 0.09 0.02 -0.09 -0.09 0.03 0.10 0.06 0.20 0.09 -0.06 0.02 -0.09 -0.07 0.01 -0.10 -0.09 0.00 -0.09 -0.06 0.04 -0.04 -0.05 0.03 0.02 0.01 0.02 0.00 -0.02 0.01 -0.04 -0.02 0.04 0.01 -0.01 0.12 0.05 -0.04 -0.32 -0.06 0.18 -0.01 -0.13 -0.08 0.05 -0.04 -0.06 0.03 0.04 0.00 0.02 -0.10 -0.10 0.00 -0.04 -0.01 0.06 0.06 0.01 -0.41 0.01 0.19 -0.31 -0.19 0.23 -0.37 -0.03 0.19 -0.06 -0.01 0.11 -0.03 -0.08 -0.03 -0.02 0.09 0.03 -0.03 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               <property>
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                        y3="0.812682"
                        z3="-0.902025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.186646"
                        y3="-0.539031"
                        z3="-1.332521"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.471645"
                        y3="2.295852"
                        z3="1.638747"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.759135"
                        y3="-1.601418"
                        z3="1.825326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.191119"
                        y3="1.38819"
                        z3="-1.281039"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.655274"
                        y3="-0.422074"
                        z3="0.724196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.685894"
                        y3="0.492269"
                        z3="-1.325566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.278871"
                        y3="-1.481547"
                        z3="1.453762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.667823"
                        y3="1.488902"
                        z3="-1.642099"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.732279"
                        y3="1.530923"
                        z3="2.385179"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.379039"
                        y3="2.388801"
                        z3="1.547401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.903727"
                        y3="3.26616"
                        z3="1.929676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9,12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,11,14,15,16,8,12,13,9,7,5,6,2,3,4,1/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,10.3,11.1,14.1,15.1,16.1/rA:26SO1O1O1NNN1C3C3C3C3C3CC3C3C2CHHHHHHHHH/rB:;;;;s3s4;;;s2s5s8;s8;s8;s6;s1s5;s10s12;s11s12;s7s13;s1;s10;s11;s13;s5;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
