<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.30063"
                        y3="1.91072"
                        z3="0.00041"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.43473"
                        y3="1.84643"
                        z3="-0.00028"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.59016"
                        y3="-0.28943"
                        z3="-0.00064"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.48904"
                        y3="-2.34626"
                        z3="-0.00253"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24126"
                        y3="-0.69278"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14851"
                        y3="-0.26004"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12062"
                        y3="0.34906"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.27183"
                        y3="1.15455"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38481"
                        y3="-0.97318"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64256"
                        y3="-2.12428"
                        z3="-0.00124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.59265"
                        y3="0.34912"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.56048"
                        y3="1.07305"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.27321"
                        y3="-2.64284"
                        z3="-0.89804"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.26984"
                        y3="-2.64526"
                        z3="0.89266"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.73625"
                        y3="-2.24681"
                        z3="0.00068"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.02799"
                        y3="1.36028"
                        z3="-0.00158"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.99479"
                        y3="-0.1659"
                        z3="-0.88795"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.99462"
                        y3="-0.16308"
                        z3="0.88976"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.53338"
                        y3="1.59093"
                        z3="-0.00038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.39928"
                        y3="-2.78209"
                        z3="0.00078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.67899"
                        y3="-2.93619"
                        z3="0.00468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.17069999999995</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/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/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-8973.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=000290232.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290232</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 14 14 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="21">31.9720718 14.0030740 14.0030740 14.0030740 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="21">0 2 2 2 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="21">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 8 8 12 9 12 9 20 21 6 7 10 8 9 11 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7639 1.7448 1.3532 1.3658 1.3858 1.3628 1.377 1.0092 1.0021 1.4556 1.3633 1.4867 1.4199 1.4272 1.472 1.0998 1.0997 1.1005 1.1009 1.1025 1.1025 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 8 9 9 9 20 6 6 7 5 5 8 1 1 5 1 1 2 3 3 4 5 5 5 13 13 14 7 7 7 16 16 17 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 12 12 20 21 21 7 10 10 8 9 9 5 11 11 2 6 6 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">92.0206 114.7598 118.3165 119.9259 121.7217 118.3477 112.8709 122.9554 124.1737 112.2775 132.7267 114.9957 112.1311 117.7004 130.1685 123.5667 110.6999 125.7334 115.2238 120.4573 124.3188 111.3348 111.3587 112.0527 109.0024 106.4194 106.4183 113.2963 111.388 111.3852 106.477 106.4822 107.4559 125.7372 117.4844 116.7783</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">8 8 7 7 12 12 8 8 12 12 9 9 20 20 21 21 7 7 10 10 6 6 10 10 6 6 6 7 7 7 5 5 9 9 5 5 8 8 1 1 1 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 7 8 8 8 8 12 12 9 9 12 12 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">5 11 2 6 1 6 3 19 4 6 2 19 3 6 3 6 8 9 8 9 1 11 1 11 13 14 15 13 14 15 1 2 1 2 3 4 3 4 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.0077 -179.9957 179.9853 -0.0176 -179.9756 0.0278 -0.066 -179.9404 179.8812 -0.0373 0.0724 179.9475 0.3091 -179.776 179.508 -0.5771 -0.0178 -179.9934 179.9679 -0.0077 0.0042 -179.9918 -179.9813 0.0226 -61.0554 60.8208 179.8902 118.9287 -119.1951 -0.1257 0.0231 -179.9799 -179.9967 0.0003 179.9792 0.0685 0.0041 -179.9066 0.1132 120.1324 -119.9107 -179.8909 -59.8717 60.0852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4220 LenP2D= 14580.</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= 146 RedAO= T EigKep= 1.16D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 3 out of a maximum of 112</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="57">0.00942 0.01136 0.01358 0.01503 0.01570 0.01668 0.01757 0.01837 0.01969 0.01994 0.01996 0.02026 0.02165 0.02178 0.07170 0.07305 0.07342 0.07345 0.13886 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16069 0.16196 0.20725 0.23411 0.25000 0.25000 0.25000 0.25000 0.25270 0.26009 0.26982 0.29459 0.33407 0.33442 0.33472 0.33595 0.33648 0.33708 0.33880 0.34243 0.35530 0.37374 0.39932 0.40580 0.46113 0.46648 0.47736 0.49621 0.49835 0.51722 0.52659 0.54556</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-4.54441624D-05 EMin= 9.41976831D-03</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">0.00243697 0.00000384 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000335 0.00000206 0.00000206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.43909 3.40425 2.56891 2.57415 2.59913 2.57546 2.60394 1.92540 1.91838 2.75831 2.62351 2.86380 2.70381 2.71924 2.84991 2.09454 2.09460 2.08404 2.08466 2.09196 2.09199 2.06664 1.57113 1.98531 2.06031 2.04063 2.14300 2.09954 1.96402 2.17749 2.14168 1.98007 2.31208 1.99104 1.96954 2.07011 2.24354 2.13928 1.94002 2.20389 2.01069 2.11071 2.16178 1.94887 1.94892 1.94201 1.89283 1.86365 1.86329 1.94765 1.94656 1.94660 1.87194 1.87195 1.87503 2.21512 2.03687 2.03120 0.00025 3.14155 3.14138 -0.00019 -3.14123 0.00034 -0.00082 -3.14029 3.14040 -0.00042 0.00089 3.14036 0.00168 -3.14072 3.13761 -0.00479 0.00009 -3.14138 -3.14154 0.00017 -0.00024 -3.14150 3.14139 0.00013 -1.06184 1.06074 3.14084 2.07971 -2.08090 -0.00080 0.00010 -3.14148 -3.14159 0.00002 3.14148 0.00074 0.00001 -3.14073 0.00215 2.09546 -2.09120 -3.13979 -1.04648 1.05004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00044 0.00148 -0.00105 0.00022 -0.00130 0.00013 0.00030 -0.00013 -0.00097 -0.00066 -0.00082 0.00006 -0.00152 0.00115 -0.00029 -0.00027 -0.00028 -0.00041 -0.00027 -0.00033 -0.00033 0.00009 -0.00052 -0.00015 -0.00016 0.00007 -0.00022 0.00015 0.00037 0.00035 -0.00073 0.00032 -0.00005 -0.00027 -0.00009 -0.00051 0.00060 -0.00049 -0.00008 0.00058 -0.00055 0.00006 0.00049 -0.00006 -0.00007 -0.00004 0.00009 0.00004 0.00005 -0.00003 -0.00035 -0.00035 0.00019 0.00019 0.00040 -0.00006 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00006 0.00003 0.00001 -0.00005 0.00007 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00357 0.00472 0.00053 0.00031 -0.00026 0.00010 0.00037 0.00031 0.00009 -0.00121 0.00001 0.00019 -0.00159 0.00038 0.00108 0.00023 0.00024 -0.00005 0.00015 -0.00003 -0.00003 0.00015 -0.00086 -0.00001 0.00037 -0.00258 0.00079 0.00180 0.00073 0.00084 -0.00157 0.00156 -0.00071 -0.00085 -0.00064 0.00081 -0.00017 -0.00017 -0.00080 0.00097 0.00134 0.00047 -0.00180 -0.00061 -0.00063 -0.00121 -0.00006 0.00135 0.00136 -0.00158 -0.00116 -0.00116 0.00148 0.00147 0.00127 -0.00094 0.00050 0.00044 0.00005 0.00003 -0.00002 -0.00007 0.00004 0.00011 -0.00026 0.00035 -0.00003 -0.00006 0.00025 -0.00036 -0.00031 -0.00029 0.00049 0.00052 -0.00003 -0.00007 0.00001 -0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00060 -0.00037 0.00011 0.00065 -0.00032 0.00016 0.00007 0.00002 0.00010 0.00005 -0.00003 -0.00006 -0.00007 -0.00010 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00107 0.00413 -0.00251 0.00027 -0.00317 0.00032 0.00050 -0.00029 -0.00215 -0.00143 -0.00130 0.00075 -0.00319 0.00324 -0.00079 -0.00089 -0.00091 -0.00134 -0.00098 -0.00105 -0.00105 0.00001 -0.00165 -0.00112 -0.00064 0.00143 -0.00186 0.00044 0.00078 0.00175 -0.00254 0.00040 0.00057 -0.00096 0.00020 -0.00273 0.00253 -0.00218 0.00027 0.00191 -0.00339 0.00012 0.00328 0.00004 -0.00001 0.00017 0.00069 -0.00052 -0.00040 0.00025 -0.00179 -0.00176 0.00058 0.00059 0.00237 0.00070 -0.00046 -0.00023 -0.00070 -0.00036 0.00044 0.00075 -0.00074 -0.00110 0.00277 -0.00367 0.00169 0.00087 -0.00274 0.00369 -0.00102 -0.00018 0.00095 0.00179 0.00013 0.00021 0.00016 0.00024 0.00046 0.00008 0.00043 0.00006 -0.00009 0.00082 0.00042 -0.00006 0.00085 0.00046 -0.00066 -0.00033 -0.00072 -0.00040 0.00044 -0.00045 0.00052 -0.00037 -0.00015 -0.00046 0.00013 0.00025 -0.00007 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00464 0.00885 -0.00198 0.00058 -0.00343 0.00041 0.00087 0.00001 -0.00206 -0.00264 -0.00129 0.00095 -0.00478 0.00362 0.00030 -0.00065 -0.00067 -0.00139 -0.00083 -0.00108 -0.00108 0.00016 -0.00251 -0.00113 -0.00027 -0.00115 -0.00107 0.00223 0.00152 0.00259 -0.00410 0.00196 -0.00015 -0.00181 -0.00044 -0.00193 0.00236 -0.00235 -0.00053 0.00288 -0.00206 0.00058 0.00147 -0.00057 -0.00064 -0.00105 0.00063 0.00083 0.00096 -0.00134 -0.00296 -0.00293 0.00205 0.00206 0.00363 -0.00025 0.00004 0.00021 -0.00064 -0.00034 0.00043 0.00068 -0.00070 -0.00099 0.00251 -0.00333 0.00165 0.00081 -0.00249 0.00333 -0.00133 -0.00047 0.00145 0.00232 0.00010 0.00014 0.00017 0.00021 0.00043 0.00009 0.00036 0.00002 0.00051 0.00046 0.00054 0.00059 0.00054 0.00062 -0.00058 -0.00032 -0.00062 -0.00035 0.00041 -0.00051 0.00045 -0.00047 -0.00013 -0.00045 0.00016 0.00023 -0.00009 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.44373 3.41310 2.56692 2.57474 2.59570 2.57587 2.60481 1.92542 1.91632 2.75567 2.62222 2.86474 2.69903 2.72285 2.85021 2.09388 2.09393 2.08265 2.08383 2.09088 2.09091 2.06680 1.56862 1.98418 2.06003 2.03947 2.14193 2.10177 1.96554 2.18007 2.13758 1.98203 2.31193 1.98922 1.96910 2.06819 2.24590 2.13693 1.93949 2.20677 2.00864 2.11129 2.16325 1.94830 1.94828 1.94097 1.89346 1.86448 1.86425 1.94632 1.94360 1.94367 1.87399 1.87401 1.87866 2.21487 2.03690 2.03141 -0.00039 3.14121 -3.14138 0.00049 3.14126 -0.00065 0.00168 3.13956 -3.14114 0.00040 -0.00160 -3.13949 0.00035 -3.14119 3.13906 -0.00247 0.00019 -3.14124 -3.14137 0.00038 0.00019 -3.14141 -3.14143 0.00015 -1.06132 1.06120 3.14138 2.08030 -2.08036 -0.00018 -0.00048 3.14139 3.14098 -0.00033 -3.14129 0.00023 0.00046 -3.14120 0.00202 2.09502 -2.09104 -3.13956 -1.04657 1.05056</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">0.001522 0.000389 0.008716 0.002438</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">-3.018901e-05</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 10 10 10 11 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 8 8 12 9 12 9 20 21 6 7 10 8 9 11 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8199 1.8015 1.3594 1.3622 1.3754 1.3629 1.3779 1.0189 1.0152 1.4596 1.3883 1.5155 1.4308 1.439 1.5081 1.1084 1.1084 1.1028 1.1032 1.107 1.107 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0004|-DE/DX =    0.0015|-DE/DX =   -0.0011|-DE/DX =    0.0002|-DE/DX =   -0.0013|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.001|-DE/DX =   -0.0007|-DE/DX =   -0.0008|-DE/DX =    0.0001|-DE/DX =   -0.0015|-DE/DX =    0.0011|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 8 9 9 9 20 6 6 7 5 5 8 1 1 5 1 1 2 3 3 4 5 5 5 13 13 14 7 7 7 16 16 17 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 12 12 20 21 21 7 10 10 8 9 9 5 11 11 2 6 6 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">90.0193 113.7497 118.0469 116.9194 122.785 120.2948 112.5301 124.7607 122.7092 113.4495 132.4724 114.0781 112.8461 118.6087 128.5452 122.5715 111.155 126.2735 115.2042 120.9349 123.8609 111.6618 111.665 111.2691 108.4512 106.7791 106.7586 111.5923 111.5295 111.5319 107.2544 107.2549 107.4312 126.9169 116.704 116.379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0007|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 8 7 7 12 12 8 8 12 12 9 9 20 20 21 21 7 7 10 10 6 6 10 10 6 6 6 7 7 7 5 5 9 9 5 5 8 8 1 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 7 8 8 8 8 12 12 9 9 12 12 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">5 11 2 6 1 6 3 19 4 6 2 19 3 6 3 6 8 9 8 9 1 11 1 11 13 14 15 13 14 15 1 2 1 2 3 4 3 4 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">0.0144 179.9974 -180.0121 -0.011 180.0208 0.0196 -0.0472 180.0744 -180.0686 -0.0238 0.0507 -180.0706 0.0963 -179.95 179.7719 -0.2743 0.0054 -179.9879 -179.9971 0.0097 -0.0139 -179.9948 -180.0115 0.0076 -60.8387 60.7761 179.9568 119.1586 -119.2266 -0.0459 0.0056 180.0067 180.0002 0.0013 -180.0062 0.0426 0.0005 -179.9507 0.1232 120.0612 -119.8169 -179.8968 -59.9589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.300634"
                                 y3="1.910721"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.434732"
                                 y3="1.846433"
                                 z3="-0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.590163"
                                 y3="-0.289426"
                                 z3="-0.000638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.489041"
                                 y3="-2.346259"
                                 z3="-0.002532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.241258"
                                 y3="-0.692775"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.148514"
                                 y3="-0.260035"
                                 z3="-0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.12062"
                                 y3="0.349056"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.271832"
                                 y3="1.154548"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.384813"
                                 y3="-0.973179"
                                 z3="-0.000528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.64256"
                                 y3="-2.124276"
                                 z3="-0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.592645"
                                 y3="0.349116"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.560477"
                                 y3="1.073047"
                                 z3="-0.001203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.273215"
                                 y3="-2.642843"
                                 z3="-0.898037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.269837"
                                 y3="-2.645256"
                                 z3="0.892655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.736253"
                                 y3="-2.246812"
                                 z3="0.000679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.027995"
                                 y3="1.360279"
                                 z3="-0.001576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.994791"
                                 y3="-0.165903"
                                 z3="-0.887947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.994616"
                                 y3="-0.163084"
                                 z3="0.889763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.533383"
                                 y3="1.590928"
                                 z3="-0.000377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.399283"
                                 y3="-2.782092"
                                 z3="0.000778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.678985"
                                 y3="-2.936188"
                                 z3="0.00468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.17069999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3300980 0.7712232 0.4912149</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74104 1.22734 0.97796 1.00639 1.09298 0.82498 1.79178 1.79850 1.80697 0.21119 0.20991 0.20922 0.62279 0.71376 0.81296 0.29043 0.47814 0.84226 1.15972 0.83036 0.88310 0.74359 0.91100 1.15331 0.87457 -0.14182 0.26911 0.28943 1.15973 0.83039 0.88355 0.73399 1.06619 0.98271 0.88634 0.21093 0.00805 0.31727 1.15904 0.83134 0.81978 0.73847 1.00665 0.95942 1.19897 0.20614 0.17618 0.53939 1.17427 0.81393 0.74748 0.31361 0.89510 0.90530 0.82840 -0.09846 -0.23265 0.18927 1.17421 0.81391 0.74635 0.39031 0.90944 0.90015 0.84820 -0.05060 -0.15453 0.23715 1.17432 0.81391 0.74004 0.64426 0.92703 0.85253 0.83448 0.01201 -0.00185 0.29900 1.17427 0.81392 0.74818 0.64502 0.88484 0.91127 0.82245 -0.00881 0.20152 0.26549 1.17442 0.81398 0.77273 0.29478 0.91506 0.85223 0.77407 0.10355 0.00388 0.18658 1.17414 0.81429 0.72059 0.73967 0.93975 0.88968 0.92611 0.27921 0.16624 0.20870 1.17413 0.81433 0.72296 0.70405 0.87687 0.94446 0.93508 0.14636 0.25516 0.20625 1.17447 0.81423 0.78147 0.47879 0.93368 0.86437 0.75592 0.17946 0.19100 0.21323 0.51179 0.25389 0.51194 0.25480 0.51205 0.23452 0.50951 0.24580 0.50742 0.25172 0.50741 0.25167 0.51182 0.24591 0.49039 0.17417 0.50142 0.15757</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3449 -4.8753 0.0168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9124</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.6567 -72.9627 -80.3068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7862 0.0290 -0.0521</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6521 2.3460 -4.9981 -1.7862 0.0290 -0.0521</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.2877 -81.2798 0.1046 21.5754 -6.0851 0.0674 12.7761 -8.9597 0.1875 -0.0769</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1741.3984 -1029.2780 -99.5790 58.9498 0.2103 -27.1427 -0.6071 0.1382 -0.1568 -436.3559 -329.5333 -205.5984 -0.1433 0.2733 21.1798</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="-1.295609"
                                 y3="1.991919"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.481654"
                                 y3="1.86243"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.61211"
                                 y3="-0.297489"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.505341"
                                 y3="-2.341914"
                                 z3="-0.001747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.227622"
                                 y3="-0.690739"
                                 z3="-0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.163676"
                                 y3="-0.249348"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.122447"
                                 y3="0.370705"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.309455"
                                 y3="1.173999"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.410781"
                                 y3="-0.967216"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.67472"
                                 y3="-2.138741"
                                 z3="-0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.629979"
                                 y3="0.32895"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.58613"
                                 y3="1.065135"
                                 z3="-0.000835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.315829"
                                 y3="-2.677662"
                                 z3="-0.900057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.314901"
                                 y3="-2.678195"
                                 z3="0.898485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.774709"
                                 y3="-2.217783"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.064185"
                                 y3="1.343059"
                                 z3="-0.002012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.021854"
                                 y3="-0.197632"
                                 z3="-0.891607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.021886"
                                 y3="-0.194449"
                                 z3="0.893112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.556433"
                                 y3="1.569626"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.443332"
                                 y3="-2.739767"
                                 z3="-0.001015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.691627"
                                 y3="-2.948888"
                                 z3="0.001535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.17069999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.780280 0.000000 4.528979 2.437864 0.000000 5.160177 4.204411 2.324781 0.000000 2.683519 3.722747 3.859816 3.193034 0.000000 2.674470 2.489312 2.448906 2.485739 1.459636 0.000000 1.819889 3.900614 4.781476 4.529807 1.388300 2.368719 0.000000 1.801451 1.359407 2.732672 3.713730 2.416579 1.430793 2.561139 0.000000 4.010115 2.830534 1.375400 1.377946 2.652849 1.438959 3.778059 2.407846 0.000000 4.148021 5.096280 4.665524 3.186545 1.515456 2.636192 2.549075 3.861502 3.300421 0.000000 2.866138 5.336699 6.273443 5.788353 2.609806 3.837479 1.508110 4.029051 5.204738 3.148419 0.000000 3.990842 1.362184 1.362872 3.574365 4.198547 2.756111 4.759509 2.279276 2.347743 5.331009 6.259550 0.000000 4.755618 5.408161 4.680065 2.979713 2.182924 2.982487 3.279143 4.276305 3.342028 1.108380 3.899330 5.481095 0.000000 4.755755 5.407912 4.679472 2.979475 2.182993 2.982160 3.279588 4.276138 3.341412 1.108417 3.900015 5.480816 1.798543 0.000000 4.461987 5.896166 5.718859 4.281850 2.173785 3.536785 2.669404 4.584349 4.368322 1.102826 2.686510 6.286187 1.774958 1.774751 0.000000 2.843596 5.570106 6.874904 6.678221 3.490333 4.517806 2.171593 4.376907 5.942442 4.222852 1.103156 6.656119 4.952387 4.953780 3.787129 0.000000 3.608590 5.943668 6.694282 5.994972 2.974100 4.279695 2.173758 4.629949 5.558757 3.173497 1.107016 6.786273 3.670585 4.084755 2.536118 1.779578 0.000000 3.606943 5.942861 6.694712 5.996885 2.975307 4.280200 2.173801 4.629360 5.559645 3.176152 1.107033 6.786131 4.087120 3.673798 2.538983 1.779597 1.784722 0.000000 4.870384 2.095338 2.092335 4.416687 5.291165 3.849606 5.804058 3.270992 3.322559 6.412250 7.292722 1.093618 6.526036 6.525374 7.377522 7.623985 7.832576 7.831978 0.000000 6.030632 4.701600 2.448102 1.018878 4.204095 3.376242 5.524615 4.457689 2.051365 4.161680 6.804566 3.807581 3.865672 3.864868 5.244084 7.682267 7.003873 7.005509 4.450827 0.000000 5.325475 4.875749 3.273862 1.015165 2.963572 2.750682 4.351864 4.140562 2.108129 2.501188 5.424067 4.438640 2.217276 2.214487 3.542598 6.406135 5.530282 5.531641 5.350148 1.764145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2934638 0.7564014 0.4802233</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4208 LenP2D= 14510.</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= 146 RedAO= T EigKep= 1.23D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</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">-871.617879341591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.652950566761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035071225170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.848944622520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195994055760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.854660997788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005716375268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.865644455095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010983457307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866612106959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000967651864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866671236325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059129366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866677421969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006185644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729656634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052234665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866728654331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001002303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729957258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001302927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729938103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729964277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729964832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729964884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729964892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.866729964878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-871.866729965</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.690147985479e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.591269886521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.078933263315e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.31598756e+00 -1.91807433e+00 6.61477397e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 7 7 7 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">-0.011473664 0.039506759 0.000003985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009107268 0.007747212 -0.000080080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002790161 -0.005869279 -0.000078952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807348 0.004611730 0.000140609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017289341 -0.010670511 0.000031150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006463470 -0.003603166 -0.000027669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262024 0.002961152 -0.000001957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021342466 -0.008356985 0.000035922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017147588 0.003089727 -0.000112682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009656100 -0.010042970 -0.000093974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020399528 -0.003471364 -0.000000720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005398146 -0.000005109 0.000223400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667035 -0.003625597 -0.003565573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651619 -0.003646429 0.003627876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646690 0.000225215 0.000018341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509656 0.001938725 0.000000171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896554 -0.001974469 -0.001722972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905568 -0.001965464 0.001732244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457545 -0.002258857 -0.000064254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009411741 0.001592193 -0.000046234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009969916 -0.006182511 -0.000018630</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039506759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008174891</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">-871.872819147307</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872970424172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151276864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872927680920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042743252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873013668337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085987418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873019438494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005770157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050586321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031147827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050240422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000345899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050729183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000488762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050779735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050801503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050802434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050802477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873050802490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-871.873050802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.685593178524e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.573670525857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070426058855e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.685593178524D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT350.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T14:41:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.341395 0.027633 -0.079150 -0.635397 0.463761 0.185413 -0.295738 -0.458166 0.108711 -0.858374 -0.779662 -0.386622 0.234327 0.233253 0.253430 0.244681 0.240865 0.240922 0.242272 0.335439 0.341006</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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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74108 1.22729 0.97862 1.00620 1.09460 0.84472 1.79100 1.79695 1.80724 0.21150 0.21044 0.20946 0.60957 0.68951 0.81198 0.32231 0.49255 0.86278 1.15975 0.83032 0.88632 0.74886 0.91107 1.14526 0.87469 -0.13681 0.26230 0.29101 1.15972 0.83038 0.88378 0.73104 1.06805 0.98313 0.88927 0.20319 0.01156 0.31607 1.15906 0.83133 0.81908 0.74675 1.00019 0.95596 1.19759 0.21493 0.17653 0.53810 1.17432 0.81398 0.74635 0.35510 0.88817 0.89169 0.82086 -0.10213 -0.23673 0.19781 1.17424 0.81393 0.74591 0.40607 0.90516 0.89352 0.84447 -0.05888 -0.16891 0.23857 1.17444 0.81394 0.73789 0.67965 0.90718 0.82579 0.81950 0.01868 0.00960 0.29989 1.17435 0.81393 0.74521 0.67071 0.86783 0.89689 0.81235 0.00252 0.18936 0.26484 1.17442 0.81398 0.77347 0.29305 0.91400 0.85320 0.77346 0.10024 0.00176 0.18834 1.17418 0.81431 0.71935 0.75058 0.93558 0.87687 0.92156 0.27257 0.17038 0.21168 1.17418 0.81434 0.72264 0.71751 0.86168 0.94093 0.93113 0.15037 0.25097 0.20611 1.17445 0.81422 0.78222 0.47187 0.93859 0.86561 0.75650 0.18229 0.19508 0.21216 0.50831 0.25977 0.50833 0.26013 0.51101 0.23444 0.50870 0.25111 0.50577 0.25519 0.50576 0.25515 0.51581 0.23885 0.48585 0.17782 0.49396 0.16388</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.292214 0.027226 -0.076200 -0.639518 0.450584 0.205921 -0.286557 -0.437987 0.114080 -0.847064 -0.769858 -0.392995 0.231923 0.231533 0.254551 0.240188 0.239044 0.239096 0.245333 0.336329 0.342156</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28479527e+00 -1.93432788e+00 2.80092303e-03</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">-3.2656 -4.9166 0.0071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.4642 -72.9921 -80.7535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6444 0.0107 -0.0181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9391 2.4112 -5.3503 -1.6444 0.0107 -0.0181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.1591 -83.8499 0.0905 19.7460 -8.3627 0.0429 12.6894 -10.3719 0.0790 -0.0173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1770.2449 -1058.4714 -100.6970 58.7545 0.1406 -26.0133 -0.2448 0.0824 -0.1071 -448.3435 -336.2364 -211.1239 -0.0365 0.1063 21.8305</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">-871.8730508</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.62E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.106E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1851476,1.7926604,-3.977808,-1.2225872,0.0079887,-0.0134308</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2847953 -1.9343279 0.0028009</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="-1.29560882"
                        y3="1.99191895"
                        z3="0.00022887">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001243079 0.001430491 -0.000013801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001317647 0.000029124 -0.000056072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000968124 -0.001019770 -0.000057457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025142 -0.001082708 0.000092033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001046015 0.001090094 -0.000002536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.001928096 0.002124731 0.000007503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000222795 -0.002080565 0.000020433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.002649621 -0.002353303 0.000009349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001417217 0.000518384 -0.000071277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000616061 -0.000417108 0.000009157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000771437 0.000309575 0.000002337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000065918 -0.000068459 0.000195976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000083562 0.000190243 0.000185705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000081853 0.000200760 -0.000188410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000405335 0.000073840 -0.000011145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000210394 -0.000206601 -0.000000904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000416635 0.000196806 0.000115479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000415001 0.000196229 -0.000116246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000071469 0.000047798 -0.000069989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000099716 0.000087177 -0.000014284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000659907 0.000733261 -0.000035852</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.48165411"
                        y3="1.86243019"
                        z3="-0.00013455"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.61210954"
                        y3="-0.29748933"
                        z3="-0.00056005"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.50534146"
                        y3="-2.34191362"
                        z3="-0.00174701"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.22762173"
                        y3="-0.69073904"
                        z3="-0.00032546"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16367638"
                        y3="-0.24934813"
                        z3="-0.00028734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12244731"
                        y3="0.3707052"
                        z3="-0.00027612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30945533"
                        y3="1.17399899"
                        z3="-0.00008403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41078053"
                        y3="-0.96721642"
                        z3="-0.00053896"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67471956"
                        y3="-2.13874118"
                        z3="-0.00046314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.62997872"
                        y3="0.3289502"
                        z3="-0.00018704"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58612953"
                        y3="1.06513525"
                        z3="-0.00083519"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.31582861"
                        y3="-2.67766155"
                        z3="-0.90005717"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.31490107"
                        y3="-2.67819497"
                        z3="0.89848546"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.77470888"
                        y3="-2.21778336"
                        z3="0.00030706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.06418458"
                        y3="1.34305871"
                        z3="-0.00201203"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.02185443"
                        y3="-0.19763195"
                        z3="-0.8916069"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.02188632"
                        y3="-0.19444902"
                        z3="0.89311209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55643309"
                        y3="1.56962604"
                        z3="0.00036285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.44333171"
                        y3="-2.73976663"
                        z3="-0.00101517"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69162735"
                        y3="-2.94888831"
                        z3="0.00153485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.17069999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9N3S)]</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">#pfreq=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="-1.29561"
                        y3="1.99192"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.48165"
                        y3="1.86243"
                        z3="-0.00014"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.61211"
                        y3="-0.29749"
                        z3="-0.00056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.50534"
                        y3="-2.34191"
                        z3="-0.00175"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.22762"
                        y3="-0.69074"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16368"
                        y3="-0.24935"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12245"
                        y3="0.37071"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30946"
                        y3="1.1740"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41078"
                        y3="-0.96722"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67472"
                        y3="-2.13874"
                        z3="-0.00046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.62998"
                        y3="0.32895"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58613"
                        y3="1.06513"
                        z3="-0.00084"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.31583"
                        y3="-2.67766"
                        z3="-0.90006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.3149"
                        y3="-2.6782"
                        z3="0.89849"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.77471"
                        y3="-2.21778"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.06419"
                        y3="1.34306"
                        z3="-0.00201"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.02185"
                        y3="-0.19763"
                        z3="-0.89161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.02189"
                        y3="-0.19445"
                        z3="0.89311"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55643"
                        y3="1.56963"
                        z3="0.00036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.44333"
                        y3="-2.73977"
                        z3="-0.00102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69163"
                        y3="-2.94889"
                        z3="0.00154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.17069999999995</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/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/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-9303.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=000290232-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290232</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 14 14 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="21">31.9720718 14.0030740 14.0030740 14.0030740 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="21">0 2 2 2 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="21">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">0.002575 0.000803 0.009313 0.002662</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.110963e-05</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">762.8120747152</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-1.295609"
                                 y3="1.991919"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.481654"
                                 y3="1.86243"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.61211"
                                 y3="-0.297489"
                                 z3="-0.00056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.505341"
                                 y3="-2.341914"
                                 z3="-0.001747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.227622"
                                 y3="-0.690739"
                                 z3="-0.000325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.163676"
                                 y3="-0.249348"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.122447"
                                 y3="0.370705"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.309455"
                                 y3="1.173999"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.410781"
                                 y3="-0.967216"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.67472"
                                 y3="-2.138741"
                                 z3="-0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.629979"
                                 y3="0.32895"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.58613"
                                 y3="1.065135"
                                 z3="-0.000835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.315829"
                                 y3="-2.677662"
                                 z3="-0.900057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.314901"
                                 y3="-2.678195"
                                 z3="0.898485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.774709"
                                 y3="-2.217783"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.064185"
                                 y3="1.343059"
                                 z3="-0.002012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.021854"
                                 y3="-0.197632"
                                 z3="-0.891607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.021886"
                                 y3="-0.194449"
                                 z3="0.893112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.556433"
                                 y3="1.569626"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.443332"
                                 y3="-2.739767"
                                 z3="-0.001015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.691627"
                                 y3="-2.948888"
                                 z3="0.001535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.17069999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.780280 0.000000 4.528980 2.437864 0.000000 5.160178 4.204411 2.324782 0.000000 2.683519 3.722747 3.859817 3.193034 0.000000 2.674470 2.489312 2.448907 2.485739 1.459636 0.000000 1.819889 3.900614 4.781476 4.529807 1.388299 2.368718 0.000000 1.801450 1.359407 2.732672 3.713730 2.416579 1.430793 2.561138 0.000000 4.010116 2.830533 1.375400 1.377947 2.652849 1.438960 3.778059 2.407846 0.000000 4.148021 5.096280 4.665525 3.186545 1.515456 2.636192 2.549074 3.861502 3.300422 0.000000 2.866138 5.336699 6.273444 5.788353 2.609806 3.837479 1.508110 4.029051 5.204739 3.148418 0.000000 3.990843 1.362185 1.362872 3.574365 4.198547 2.756111 4.759510 2.279276 2.347743 5.331010 6.259551 0.000000 4.755619 5.408161 4.680067 2.979713 2.182925 2.982487 3.279143 4.276306 3.342029 1.108381 3.899330 5.481096 0.000000 4.755754 5.407912 4.679472 2.979474 2.182993 2.982160 3.279587 4.276138 3.341412 1.108417 3.900015 5.480816 1.798542 0.000000 4.461987 5.896165 5.718859 4.281850 2.173785 3.536784 2.669404 4.584349 4.368323 1.102825 2.686510 6.286187 1.774958 1.774751 0.000000 2.843596 5.570106 6.874905 6.678222 3.490333 4.517806 2.171594 4.376907 5.942443 4.222852 1.103157 6.656120 4.952388 4.953780 3.787129 0.000000 3.608589 5.943667 6.694282 5.994971 2.974100 4.279695 2.173758 4.629948 5.558757 3.173496 1.107016 6.786273 3.670585 4.084754 2.536117 1.779579 0.000000 3.606942 5.942861 6.694712 5.996884 2.975306 4.280199 2.173801 4.629359 5.559645 3.176151 1.107032 6.786131 4.087120 3.673798 2.538982 1.779597 1.784722 0.000000 4.870384 2.095338 2.092335 4.416687 5.291166 3.849606 5.804058 3.270992 3.322558 6.412250 7.292722 1.093618 6.526036 6.525374 7.377522 7.623986 7.832576 7.831978 0.000000 6.030633 4.701600 2.448103 1.018879 4.204096 3.376243 5.524615 4.457690 2.051365 4.161681 6.804567 3.807581 3.865673 3.864868 5.244084 7.682268 7.003873 7.005509 4.450827 0.000000 5.325475 4.875749 3.273863 1.015164 2.963572 2.750682 4.351863 4.140562 2.108130 2.501188 5.424067 4.438640 2.217276 2.214486 3.542598 6.406135 5.530282 5.531641 5.350148 1.764145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9N3S</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="1.341791"
                                 y3="-1.739207"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.429399"
                                 y3="-1.963845"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.825275"
                                 y3="0.034833"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.987396"
                                 y3="2.203374"
                                 z3="-0.000757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.933307"
                                 y3="0.913041"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.390587"
                                 y3="0.298354"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.955814"
                                 y3="-0.02603"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.354232"
                                 y3="-1.131977"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.718837"
                                 y3="0.851852"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.192691"
                                 y3="2.406134"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.445805"
                                 y3="0.20704"
                                 z3="-0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.626274"
                                 y3="-1.313432"
                                 z3="-0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.768087"
                                 y3="2.895219"
                                 z3="-0.899283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.767322"
                                 y3="2.895303"
                                 z3="0.899259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.273706"
                                 y3="2.624377"
                                 z3="0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.005413"
                                 y3="-0.743639"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.767445"
                                 y3="0.779331"
                                 z3="-0.891589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.768103"
                                 y3="0.775853"
                                 z3="0.893129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.524567"
                                 y3="-1.937185"
                                 z3="0.000792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.968356"
                                 y3="2.478751"
                                 z3="0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.25745"
                                 y3="2.908871"
                                 z3="0.002563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.17069999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,5,7,6,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:21SN2N2NC3C3C3C3C3CCC3HHHHHHHHH/rB:;;;;s5;s1s5;s1s2s6;s3s4s6;s5;s7;s2s3;s10;s10;s10;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2934638 0.7564013 0.4802233</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= 4465 NPrTT= 22433 LenC2= 4208 LenP2D= 14510.</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= 146 RedAO= T EigKep= 1.23D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21.</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">-871.635728238266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.658005828828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022277590562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.852946730787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194940901959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.858709588746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005762857958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.871451297771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012741709025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872865167642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001413869870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872958915637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093747995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872968777910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009862273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.872970317804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001539893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103378457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133060654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103506941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103450813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103552655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103558264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103558599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103558621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-871.873103558645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-871.873103559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.685590286650e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.573669774315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070425567376e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   939524096 MDV=   881857019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857019 LenY=   881835262</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=  10731 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523736 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=59177111.</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= 10731 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.47D+02 1.63D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.42D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.25D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 1.01D-03 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.07D-07 5.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 9.64D-12 3.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.76D-15 4.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 313 with 66 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 123.19 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">171.353 -1.622 140.491 0.008 -0.003 57.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">354.456 -24.882 315.198 0.030 -0.025 89.964</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT763S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T14:45:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-88.11402 -14.02649 -13.99806 -13.99548 -9.99688 -9.96728 -9.95698 -9.94503 -9.92942 -9.92897 -9.91754 -9.91365 -7.71583 -5.73773 -5.73331 -5.72697 -0.91210 -0.86029 -0.81301 -0.78527 -0.70944 -0.70876 -0.65894 -0.62458 -0.58135 -0.57032 -0.50780 -0.50078 -0.46946 -0.44674 -0.43404 -0.40877 -0.39643 -0.38413 -0.38037 -0.37985 -0.36693 -0.34944 -0.33836 -0.32705 -0.30837 -0.29998 -0.24106 -0.23675 -0.22921 -0.20146 -0.18786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06223 -0.04726 -0.00940 -0.00642 0.04548 0.05131 0.08133 0.08927 0.10231 0.11447 0.12012 0.13035 0.14402 0.15788 0.15864 0.17390 0.17819 0.18842 0.19559 0.21727 0.22878 0.22928 0.24635 0.25231 0.25989 0.27564 0.27705 0.28472 0.31727 0.32296 0.32855 0.33761 0.34502 0.36031 0.37700 0.38490 0.39074 0.40050 0.41802 0.43287 0.44268 0.45042 0.45116 0.48627 0.48942 0.49637 0.52848 0.53048 0.53914 0.56939 0.59059 0.59297 0.62077 0.63163 0.64328 0.68019 0.69260 0.70653 0.75740 0.78593 0.80427 0.83410 0.86583 0.88417 0.90806 0.93786 0.96333 0.99597 1.01628 1.05474 1.07039 1.08907 1.09661 1.10295 1.12524 1.14750 1.18369 1.19326 1.24746 1.33038 1.34606 1.45917 1.49496 5.09624 5.12190 5.25351 7.48735 22.32483 22.48173 22.53858 22.59337 22.60110 22.61935 22.67907 22.76150 31.45146 31.53481 31.55388 191.76000</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.292158 0.027236 -0.076193 -0.639419 0.450966 0.205439 -0.286756 -0.437848 0.114092 -0.847013 -0.769803 -0.392967 0.231899 0.231509 0.254536 0.240199 0.239045 0.239098 0.245340 0.336330 0.342151</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.292158 0.027236 -0.076193 0.039062 0.450966 0.205439 -0.286756 -0.437848 0.114092 -0.129068 -0.051461 -0.147627</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02842113e+00 2.08177203e+00 3.05128705e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71352735e+02 -1.62192436e+00 1.40491098e+02 8.38595184e-03 -3.45387414e-03 5.77301430e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-48.3414 -3.0993 -0.0021 0.0003 0.0015 16.4867 17.1142 82.7412 119.7106</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">-48.2886 82.7281 119.6942 209.8326 221.2328 228.4248 232.7922 282.5012 324.2340 336.6070 413.1289 433.3556 457.2577 497.4875 502.4699 517.9346 546.5915 582.3170 611.2839 632.7856 688.1085 784.5440 784.6642 907.3037 923.6421 934.1837 984.6053 1020.6709 1044.0368 1053.2926 1092.1338 1171.9956 1216.4022 1256.6487 1306.3750 1345.4966 1375.4581 1395.1046 1404.6398 1421.5079 1465.6504 1466.7950 1479.6919 1490.1275 1504.9295 1544.5651 1581.7516 1618.3009 2956.6502 2972.1728 3029.7159 3047.1074 3082.3454 3086.7080 3168.4838 3544.4906 3703.4457</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.0227 3.5927 3.6205 1.6429 2.6504 3.3170 3.5712 2.6201 4.2742 3.5229 10.0838 1.1386 6.3597 4.1433 8.0197 4.2693 1.1984 6.3707 4.8383 5.1746 3.8987 6.2853 9.8317 2.5264 1.4325 5.4491 2.1661 1.3600 1.4959 1.8542 2.0062 4.8726 5.0402 3.4095 11.1385 2.1040 5.9674 1.3096 1.1939 2.1737 1.1376 1.0448 1.4075 1.0456 2.7380 4.5614 5.6446 1.4186 1.0392 1.0383 1.0989 1.0982 1.0947 1.0963 1.0922 1.0455 1.1035</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0014 0.0145 0.0306 0.0426 0.0764 0.1020 0.1140 0.1232 0.2647 0.2352 1.0140 0.1260 0.7834 0.6042 1.1930 0.6748 0.2109 1.2728 1.0652 1.2208 1.0876 2.2793 3.5665 1.2253 0.7200 2.8018 1.2373 0.8348 0.9607 1.2120 1.4098 3.9434 4.3940 3.1722 11.1999 2.2442 6.6516 1.5017 1.3878 2.5879 1.4399 1.3244 1.8157 1.3679 3.6535 6.4115 8.3207 2.1890 5.3526 5.4041 5.9431 6.0077 6.1279 6.1541 6.4605 7.7388 8.9174</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.1312 1.2103 0.3339 4.6432 3.4540 1.2904 1.7932 0.1050 0.2071 7.7040 0.3224 158.6212 1.9421 10.6023 0.9202 1.4387 87.3461 5.7711 1.3956 25.4929 3.3146 15.3509 3.8333 1.6865 10.2469 28.5036 0.9610 4.8673 0.2716 18.7125 17.1590 18.7969 0.3414 13.2570 46.0927 35.3688 37.9810 8.9086 11.7935 12.8183 17.5187 25.5833 50.3208 1.9161 73.5947 183.6416 13.5728 344.5519 31.6124 30.5309 20.0265 17.0513 16.3728 10.5746 19.3359 78.8777 44.6019</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                     </module>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                  </list>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-871.749170</scalar>
                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.706</scalar>
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