<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.33773"
                        y3="-0.92874"
                        z3="-0.40645"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.17154"
                        y3="-1.97821"
                        z3="-0.77211"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.16858"
                        y3="-0.9918"
                        z3="0.46044"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77888"
                        y3="1.04774"
                        z3="-0.40256"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.68493"
                        y3="0.76867"
                        z3="0.4660"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9980"
                        y3="-1.4841"
                        z3="-0.17837"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.85077"
                        y3="2.47429"
                        z3="0.33963"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.8893"
                        y3="1.36256"
                        z3="0.26754"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39043"
                        y3="0.28236"
                        z3="-0.23664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38466"
                        y3="1.19626"
                        z3="0.21501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07613"
                        y3="0.53205"
                        z3="-0.88442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.63399"
                        y3="-1.12703"
                        z3="-0.43895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03519"
                        y3="-0.60179"
                        z3="0.26119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.46159"
                        y3="2.35155"
                        z3="-0.03673"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67561"
                        y3="-0.45022"
                        z3="0.1185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.71114"
                        y3="1.7312"
                        z3="0.93599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.40704"
                        y3="-2.90417"
                        z3="-0.36763"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.23412"
                        y3="0.44786"
                        z3="0.00872"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.75705"
                        y3="1.39584"
                        z3="-1.07328"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9108"
                        y3="0.02147"
                        z3="-1.87023"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.16349"
                        y3="3.17822"
                        z3="-0.05301"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.07247"
                        y3="-1.39871"
                        z3="0.14398"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.66398"
                        y3="-0.05762"
                        z3="1.15386"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.68037"
                        y3="1.21586"
                        z3="1.07952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.39938"
                        y3="2.18346"
                        z3="1.8947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84217"
                        y3="2.54159"
                        z3="0.19631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.54198"
                        y3="-3.50585"
                        z3="-0.70486"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.78773"
                        y3="-3.32399"
                        z3="0.5798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.20878"
                        y3="-2.97467"
                        z3="-1.12347"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.20429999999988</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/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31165.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=000199133.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000199133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 11 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 18 12 13 9 11 14 10 13 16 12 13 17 10 14 18 10 12 15 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8075 1.6944 1.2184 1.2151 1.4073 1.4768 1.3908 1.3916 1.4293 1.4834 1.4338 1.4309 1.4899 1.3907 1.3708 1.1545 1.424 1.4445 1.5265 1.116 1.1224 1.0846 1.1243 1.1074 1.1071 1.1049 1.105 1.1064 1.104 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">15 9 9 11 10 10 13 12 12 13 10 4 4 10 5 5 7 4 4 4 15 15 19 2 2 6 3 3 5 4 4 7 1 1 1 11 11 22 5 5 5 24 24 25 6 6 6 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">18 11 14 14 13 16 16 13 17 17 14 10 12 12 7 9 9 15 19 20 19 20 20 6 9 9 5 6 6 7 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">101.5502 125.3387 106.8131 127.847 119.8519 120.2763 119.8704 126.2867 118.3882 115.3244 105.1091 105.5738 130.8585 123.5653 128.6772 120.8235 110.4991 110.8122 108.7178 108.4223 111.693 110.0098 107.057 120.3104 127.4781 112.2044 120.8551 121.9099 117.2343 111.9976 124.2579 123.7428 109.9181 106.0539 112.0281 110.3084 112.46 105.7991 110.1635 110.2003 110.2317 108.9701 108.9267 108.3055 110.0234 110.3715 110.315 108.9285 108.9281 108.2291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.5993</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0404</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">18 18 18 11 11 14 14 9 9 9 14 14 14 9 9 11 11 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 14 14 10 10 4 4 12 12 4 4 10 10 4 4 4 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">15 15 15 9 9 9 9 11 11 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 10 10 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">11 22 23 10 12 10 12 15 19 20 15 19 20 7 21 7 21 7 9 7 9 3 6 3 6 24 25 26 24 25 26 2 9 2 9 3 5 3 5 27 28 29 27 28 29 5 9 4 21 5 7 5 7 2 6 2 6 1 22 23 1 22 23 1 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-76.037 164.727 49.7626 178.7883 -1.7697 -0.8483 178.5937 66.2888 -170.597 -54.5383 -114.1518 8.9624 125.0211 0.7755 -179.676 -178.8491 0.6995 -179.4216 0.424 0.1454 179.991 179.1801 -1.1144 -0.3886 179.3169 -179.8721 59.8562 -59.6342 -0.3053 -120.5769 119.9326 -177.7729 1.3338 1.9225 -178.9708 179.8808 0.1785 0.1772 -179.525 0.1735 -120.0662 120.3767 179.9019 59.6622 -59.8949 179.6485 -0.2099 -0.3521 -179.9034 -179.2015 0.6698 1.3051 -178.8236 -2.3874 178.5844 176.9674 -2.0608 173.9264 -69.4753 48.3728 52.5481 169.1464 -73.0055 -66.1913 50.407 168.2551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 7934 LenP2D= 25875.</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= 210 RedAO= T EigKep= 1.43D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 8 out of a maximum of 158</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="81">0.00343 0.00420 0.00493 0.00588 0.00733 0.01007 0.01164 0.01262 0.01283 0.01403 0.01477 0.01637 0.01722 0.01854 0.01909 0.04051 0.04295 0.04528 0.04819 0.04986 0.05000 0.05264 0.05498 0.07346 0.07398 0.07543 0.07616 0.09229 0.11016 0.12700 0.13348 0.15478 0.15927 0.15998 0.16001 0.16008 0.16037 0.16089 0.16824 0.21040 0.22618 0.23857 0.24650 0.24885 0.24999 0.24999 0.25000 0.25004 0.25049 0.25504 0.27220 0.28665 0.29417 0.31045 0.31356 0.31907 0.32378 0.32889 0.32964 0.33091 0.33137 0.33146 0.33234 0.33263 0.33849 0.34560 0.35382 0.35538 0.37044 0.38281 0.39662 0.39982 0.41088 0.43250 0.45325 0.46105 0.46486 0.49566 0.78045 0.96720 1.26908</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.56383218D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050430 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">3.61280 3.29810 2.40792 2.38455 2.65963 2.79014 2.62385 2.61635 2.67607 2.79166 2.70947 2.70042 2.80120 2.62660 2.56541 2.26655 2.65553 2.72152 2.91089 2.08664 2.08432 2.05559 2.08369 2.07961 2.07752 2.08351 2.08362 2.07771 2.08266 2.08234 1.72469 2.21391 1.85369 2.21553 2.08981 2.10364 2.08972 2.21701 2.05700 2.00917 1.81239 1.83553 2.29459 2.15307 2.20581 2.12658 1.95079 1.94208 1.87457 1.90630 1.93258 1.90990 1.89752 2.13247 2.20510 1.94558 2.13515 2.11389 2.03414 1.97236 2.13731 2.17348 1.93296 1.81006 1.87869 1.93115 1.96486 1.93936 1.87788 1.91984 1.92009 1.92494 1.92435 1.89688 1.87508 1.92041 1.91871 1.92979 1.93070 1.88941 3.17425 3.13126 -1.16053 3.05058 0.99422 3.12459 -0.01870 -0.00591 3.13398 1.19603 -2.96938 -0.91438 -1.95888 0.15889 2.21389 0.00533 3.13821 -3.12516 0.00771 -3.13228 0.00568 0.00340 3.14136 3.13362 -0.00871 -0.00211 3.13875 -3.14124 1.04460 -1.04445 -0.00556 -2.10291 2.09123 -3.11828 0.01602 0.01709 -3.13179 3.13791 -0.00295 0.00239 -3.13848 0.01073 -2.09114 2.11272 -3.13634 1.04497 -1.03436 3.13655 -0.00172 -0.00229 -3.13495 -3.13356 0.00488 0.00955 -3.13519 -0.02466 3.12460 3.11497 -0.01896 3.06932 -1.21669 0.96506 0.98579 2.98297 -1.11847 -1.10557 0.89161 3.07335</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00005 0.00008 0.00020 0.00008 -0.00007 0.00000 0.00002 -0.00003 -0.00001 -0.00004 0.00012 0.00000 -0.00002 -0.00002 -0.00001 0.00055 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00009 0.00000 -0.00005 0.00005 -0.00008 0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00002 -0.00007 0.00007 -0.00007 0.00000 0.00008 -0.00004 -0.00003 0.00010 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00051 0.00057 0.00028 0.00031 0.00002 -0.00014 0.00008 -0.00004 -0.00003 -0.00003 0.00020 -0.00021 -0.00001 0.00016 -0.00003 0.00021 -0.00003 -0.00017 0.00026 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00007 -0.00009 0.00015 -0.00011 0.00014 -0.00003 -0.00013 0.00006 0.00006 -0.00014 0.00002 -0.00008 0.00005 -0.00007 0.00002 0.00006 -0.00019 0.00026 -0.00002 -0.00010 -0.00011 0.00018 -0.00002 0.00002 -0.00001 -0.00004 -0.00014 0.00017 0.00014 -0.00015 0.00002 0.00058 -0.00008 0.00026 -0.00032 -0.00037 -0.00002 -0.00008 -0.00004 -0.00008 0.00010 0.00009 0.00000 -0.00008 -0.00012 -0.00008 0.00018 0.00010 -0.00001 -0.00015 0.00015 0.00162 0.00175 0.00170 0.00015 0.00010 0.00015 0.00010 0.00050 0.00042 0.00076 0.00049 0.00042 0.00076 -0.00044 0.00005 -0.00043 0.00006 -0.00003 0.00016 0.00005 0.00024 0.00114 -0.00048 0.00106 -0.00056 0.00004 -0.00002 0.00006 0.00012 0.00006 0.00014 -0.00026 -0.00046 -0.00015 -0.00036 -0.00092 0.00068 -0.00102 0.00057 -0.00048 -0.00059 -0.00045 -0.00039 -0.00049 -0.00036 -0.00026 -0.00042 0.00053 0.00003 0.00001 0.00017 0.00005 0.00021 -0.00008 0.00013 -0.00013 0.00008 0.00037 0.00043 -0.00011 0.00024 0.00029 -0.00025 0.00015 0.00021 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00054 -0.00026 -0.00001 -0.00015 -0.00011 0.00011 -0.00006 -0.00004 -0.00002 -0.00006 0.00006 0.00020 -0.00001 -0.00017 0.00000 0.00022 -0.00001 0.00003 -0.00018 -0.00001 -0.00007 -0.00001 -0.00015 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00019 -0.00009 -0.00010 0.00000 -0.00002 0.00002 0.00022 -0.00004 -0.00018 -0.00017 -0.00003 -0.00005 0.00008 -0.00021 0.00008 0.00013 0.00009 0.00000 0.00000 -0.00003 0.00001 -0.00007 0.00015 0.00008 -0.00023 0.00025 -0.00009 -0.00016 0.00015 -0.00005 -0.00010 -0.00009 -0.00002 -0.00017 0.00020 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00007 0.00002 -0.00014 -0.00002 0.00001 -0.00024 0.00018 -0.00087 -0.00106 -0.00099 -0.00044 -0.00015 -0.00032 -0.00004 -0.00106 -0.00104 -0.00113 -0.00120 -0.00118 -0.00127 -0.00021 0.00021 -0.00010 0.00033 -0.00063 0.00011 -0.00043 0.00031 0.00010 -0.00008 -0.00010 -0.00028 -0.00024 -0.00026 -0.00024 -0.00004 -0.00005 -0.00003 0.00019 -0.00012 0.00024 -0.00007 -0.00008 0.00010 -0.00013 0.00004 0.00070 0.00080 0.00072 0.00075 0.00085 0.00077 -0.00019 -0.00087 0.00066 0.00022 0.00012 0.00076 -0.00014 0.00050 -0.00052 -0.00020 -0.00019 0.00014 -0.00012 -0.00008 0.00013 -0.00016 -0.00013 0.00009 -0.00006 -0.00002 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">0.00004 0.00031 0.00026 0.00017 -0.00009 -0.00003 0.00002 -0.00008 -0.00005 -0.00009 0.00026 -0.00002 -0.00002 -0.00001 -0.00003 0.00043 -0.00004 -0.00013 0.00009 0.00000 -0.00006 -0.00001 -0.00010 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00012 -0.00017 0.00005 -0.00011 0.00012 -0.00001 0.00010 0.00002 -0.00012 -0.00031 0.00000 -0.00013 0.00013 -0.00029 0.00010 0.00019 -0.00009 0.00026 -0.00003 -0.00013 -0.00010 0.00010 0.00013 0.00010 -0.00023 0.00021 -0.00023 0.00002 0.00029 -0.00020 -0.00009 0.00049 -0.00011 0.00009 -0.00012 -0.00032 0.00000 -0.00005 -0.00005 -0.00006 0.00011 0.00008 -0.00003 -0.00002 -0.00004 -0.00006 0.00004 0.00009 0.00000 -0.00039 0.00033 0.00074 0.00070 0.00071 -0.00030 -0.00005 -0.00017 0.00007 -0.00057 -0.00062 -0.00036 -0.00071 -0.00077 -0.00051 -0.00065 0.00026 -0.00053 0.00039 -0.00066 0.00027 -0.00037 0.00055 0.00123 -0.00057 0.00095 -0.00084 -0.00021 -0.00028 -0.00018 0.00007 0.00000 0.00010 -0.00007 -0.00058 0.00009 -0.00042 -0.00100 0.00078 -0.00116 0.00062 0.00022 0.00021 0.00027 0.00036 0.00036 0.00042 -0.00045 -0.00129 0.00119 0.00025 0.00013 0.00093 -0.00008 0.00071 -0.00060 -0.00007 -0.00032 0.00021 0.00025 0.00034 0.00002 0.00007 0.00017 -0.00016 0.00009 0.00018 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">3.61284 3.29841 2.40818 2.38471 2.65954 2.79011 2.62387 2.61627 2.67602 2.79156 2.70974 2.70041 2.80118 2.62658 2.56538 2.26698 2.65550 2.72139 2.91098 2.08664 2.08426 2.05558 2.08360 2.07961 2.07754 2.08349 2.08360 2.07768 2.08268 2.08235 1.72473 2.21403 1.85352 2.21558 2.08970 2.10376 2.08971 2.21711 2.05702 2.00905 1.81208 1.83553 2.29445 2.15320 2.20552 2.12668 1.95098 1.94199 1.87483 1.90628 1.93245 1.90980 1.89763 2.13260 2.20520 1.94535 2.13536 2.11366 2.03416 1.97265 2.13711 2.17339 1.93345 1.80995 1.87878 1.93103 1.96454 1.93937 1.87783 1.91978 1.92003 1.92504 1.92443 1.89686 1.87506 1.92037 1.91865 1.92983 1.93079 1.88941 3.17387 3.13159 -1.15979 3.05128 0.99492 3.12429 -0.01875 -0.00609 3.13405 1.19546 -2.97000 -0.91474 -1.95960 0.15812 2.21338 0.00468 3.13847 -3.12569 0.00810 -3.13293 0.00595 0.00303 -3.14128 3.13485 -0.00928 -0.00115 3.13790 -3.14145 1.04432 -1.04463 -0.00548 -2.10290 2.09134 -3.11836 0.01543 0.01718 -3.13221 3.13691 -0.00218 0.00123 -3.13786 0.01095 -2.09093 2.11299 -3.13598 1.04533 -1.03394 3.13610 -0.00301 -0.00110 -3.13470 -3.13343 0.00581 0.00947 -3.13448 -0.02526 3.12453 3.11465 -0.01874 3.06957 -1.21634 0.96507 0.98586 2.98313 -1.11863 -1.10548 0.89179 3.07321</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">0.000545 0.000057 0.001794 0.000504</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">-6.475194e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 11 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 18 12 13 9 11 14 10 13 16 12 13 17 10 14 18 10 12 15 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9118 1.7453 1.2742 1.2618 1.4074 1.4765 1.3885 1.3845 1.4161 1.4773 1.4338 1.429 1.4823 1.3899 1.3576 1.1994 1.4052 1.4402 1.5404 1.1042 1.103 1.0878 1.1026 1.1005 1.0994 1.1025 1.1026 1.0995 1.1021 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">15 9 9 11 10 10 13 12 12 13 10 4 4 10 5 5 7 4 4 4 15 15 19 2 2 6 3 3 5 4 4 7 1 1 1 11 11 22 5 5 5 24 24 25 6 6 6 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">18 11 14 14 13 16 16 13 17 17 14 10 12 12 7 9 9 15 19 20 19 20 20 6 9 9 5 6 6 7 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">98.8177 126.8475 106.2087 126.9405 119.7374 120.5297 119.7321 127.0252 117.8572 115.1167 103.842 105.1679 131.4701 123.3619 126.3836 121.8441 111.7721 111.2732 107.405 109.2231 110.729 109.4292 108.72 122.1816 126.3431 111.4738 122.3351 121.1171 116.5479 113.0081 122.4587 124.5311 110.7506 103.7086 107.641 110.6467 112.5783 111.1172 107.5947 109.9985 110.0129 110.2907 110.2573 108.6835 107.4344 110.0315 109.9339 110.569 110.621 108.2552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.8714</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">18 18 18 11 11 14 14 9 9 9 14 14 14 9 9 11 11 13 13 16 16 10 10 16 16 10 10 10 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 14 14 10 10 4 4 12 12 4 4 10 10 4 4 4 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">15 15 15 9 9 9 9 11 11 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 17 17 10 10 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">11 22 23 10 12 10 12 15 19 20 15 19 20 7 21 7 21 7 9 7 9 3 6 3 6 24 25 26 24 25 26 2 9 2 9 3 5 3 5 27 28 29 27 28 29 5 9 4 21 5 7 5 7 2 6 2 6 1 22 23 1 22 23 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-66.4936 174.7856 56.9645 179.0259 -1.0714 -0.3389 179.5638 68.5275 -170.1332 -52.39 -112.2356 9.1036 126.8468 0.3057 179.806 -179.0584 0.4419 -179.4662 0.3255 0.1951 -180.0132 179.5431 -0.4991 -0.1209 179.8369 -179.9798 59.8509 -59.8425 -0.3184 -120.4878 119.8188 -178.6644 0.9177 0.9794 -179.4385 179.7891 -0.1693 0.1368 -179.8215 0.6148 -119.8136 121.0498 -179.6993 59.8723 -59.2643 179.711 -0.0985 -0.1312 -179.6194 -179.54 0.2795 0.5473 -179.6332 -1.4128 179.0263 178.4747 -1.0861 175.8589 -69.7111 55.2936 56.4814 170.9114 -64.0838 -63.3446 51.0855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.337729"
                                 y3="-0.928743"
                                 z3="-0.40645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.171542"
                                 y3="-1.978207"
                                 z3="-0.772107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.168583"
                                 y3="-0.991799"
                                 z3="0.460444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.778884"
                                 y3="1.047736"
                                 z3="-0.402564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.684933"
                                 y3="0.768666"
                                 z3="0.466004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.998003"
                                 y3="-1.484095"
                                 z3="-0.178372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.850769"
                                 y3="2.474292"
                                 z3="0.339627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.889295"
                                 y3="1.362561"
                                 z3="0.26754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.390434"
                                 y3="0.282364"
                                 z3="-0.236637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.384656"
                                 y3="1.196256"
                                 z3="0.215007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.076128"
                                 y3="0.532052"
                                 z3="-0.884415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.633994"
                                 y3="-1.127032"
                                 z3="-0.438951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.035193"
                                 y3="-0.601785"
                                 z3="0.261193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.461586"
                                 y3="2.351554"
                                 z3="-0.036729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.675611"
                                 y3="-0.450217"
                                 z3="0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.711144"
                                 y3="1.731196"
                                 z3="0.935993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.407042"
                                 y3="-2.904169"
                                 z3="-0.367634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.234121"
                                 y3="0.447864"
                                 z3="0.008719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.757054"
                                 y3="1.395836"
                                 z3="-1.073279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.910796"
                                 y3="0.021472"
                                 z3="-1.870227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.163488"
                                 y3="3.178219"
                                 z3="-0.05301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.072467"
                                 y3="-1.398705"
                                 z3="0.143978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.663975"
                                 y3="-0.057623"
                                 z3="1.153864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.680374"
                                 y3="1.215863"
                                 z3="1.07952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.399382"
                                 y3="2.183458"
                                 z3="1.894699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.842174"
                                 y3="2.54159"
                                 z3="0.19631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.54198"
                                 y3="-3.505848"
                                 z3="-0.704855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.78773"
                                 y3="-3.323986"
                                 z3="0.579804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.208781"
                                 y3="-2.974668"
                                 z3="-1.123474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.20429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8009863 0.2010339 0.1647145</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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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74105 1.22734 0.97767 1.00729 1.10174 0.78505 1.79097 1.79640 1.80913 0.21140 0.21086 0.20842 0.61405 0.68059 0.84749 0.28783 0.50382 0.81091 1.13240 0.85928 0.96433 0.85023 1.18277 1.18488 1.05680 0.33873 0.31964 0.37219 1.13243 0.85926 0.96970 0.83697 1.07322 1.26889 1.07707 0.22865 0.39669 0.38123 1.15923 0.83095 0.83184 0.71559 0.98850 0.98702 1.09961 0.10203 0.08379 0.36558 1.15915 0.83109 0.82082 0.71446 0.97589 0.96630 1.15104 0.07867 0.08221 0.38706 1.15926 0.83098 0.82602 0.72994 0.96998 0.96389 1.13031 0.07587 0.14335 0.40914 1.15981 0.83027 0.88699 0.77311 0.94040 1.04751 0.91579 0.02190 0.21473 0.30268 1.16039 0.82962 0.95465 0.70711 0.87968 0.98666 0.86823 0.16680 0.16819 0.21362 1.17413 0.81408 0.74342 0.35638 0.82353 0.90750 0.92195 -0.05765 -0.02894 0.22410 1.17428 0.81407 0.76381 0.33180 0.86252 0.88188 0.84394 -0.00293 0.06255 0.19733 1.17433 0.81424 0.73544 0.64025 0.78912 0.92539 0.91700 0.09772 0.08522 0.13328 1.17441 0.81396 0.78947 0.16183 0.84139 0.91445 0.78682 0.04667 0.10373 0.14789 1.17439 0.81440 0.78746 0.14451 0.87010 0.84568 0.81109 0.06865 0.12137 0.15269 1.17442 0.81421 0.78019 0.43556 0.89361 0.85367 0.81453 0.12840 0.10905 0.20307 1.17426 0.81418 0.71763 0.81576 0.80967 0.94916 0.92313 0.11240 0.24518 0.21058 1.17424 0.81438 0.73421 0.71228 0.86939 0.87714 0.94212 0.15560 0.13080 0.20160 1.17424 0.81437 0.73366 0.70748 0.96843 0.75501 0.96304 0.18408 0.08827 0.21849 1.17449 0.81398 0.78865 0.43908 0.87929 0.90512 0.83286 0.18753 0.17753 0.22014 0.50610 0.24189 0.50059 0.23499 0.50968 0.21140 0.48989 0.14572 0.50351 0.19835 0.50050 0.22926 0.50821 0.24249 0.50815 0.24205 0.50150 0.22957 0.50783 0.23970 0.50770 0.23899</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5049 -0.1305 -0.5990</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.2792 -114.4399 -110.2431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4205 2.2151 -2.4680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.6251 8.2142 12.4110 8.4205 2.2151 -2.4680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">238.2271 -32.5945 19.5738 58.0060 -31.0903 -16.3330 34.1459 -1.4735 2.3430 18.0879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7848.4171 -1594.8479 -282.5011 737.5071 -95.2857 47.7624 -130.4668 -193.1022 -109.4819 -1396.7451 -1088.9225 -320.9139 -25.9457 -61.6835 42.1944</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.47597"
                                 y3="-0.981248"
                                 z3="-0.308403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.167593"
                                 y3="-2.043681"
                                 z3="-0.819202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.256311"
                                 y3="-0.986862"
                                 z3="0.427343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.774737"
                                 y3="0.987695"
                                 z3="-0.346188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.689855"
                                 y3="0.76092"
                                 z3="0.453022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.051845"
                                 y3="-1.479832"
                                 z3="-0.20143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.856845"
                                 y3="2.423975"
                                 z3="0.374492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.848429"
                                 y3="1.614176"
                                 z3="-0.087396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.405832"
                                 y3="0.232494"
                                 z3="-0.216767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.380097"
                                 y3="1.145408"
                                 z3="0.221542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.092688"
                                 y3="0.499908"
                                 z3="-0.799018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.675626"
                                 y3="-1.162958"
                                 z3="-0.449159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.074886"
                                 y3="-0.585098"
                                 z3="0.240031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.447156"
                                 y3="2.285406"
                                 z3="0.023295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.717681"
                                 y3="-0.45956"
                                 z3="0.231306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.690715"
                                 y3="1.74519"
                                 z3="0.913295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.488476"
                                 y3="-2.880911"
                                 z3="-0.410331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.269329"
                                 y3="0.566927"
                                 z3="-0.167932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.737259"
                                 y3="1.383372"
                                 z3="-0.951614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.974783"
                                 y3="-0.023006"
                                 z3="-1.762973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.173394"
                                 y3="3.095212"
                                 z3="0.016807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.161321"
                                 y3="-1.410986"
                                 z3="0.264065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.79565"
                                 y3="-0.011162"
                                 z3="1.233264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.648156"
                                 y3="1.217058"
                                 z3="1.027337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.376737"
                                 y3="2.1799"
                                 z3="1.876647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.788535"
                                 y3="2.557644"
                                 z3="0.174316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.612523"
                                 y3="-3.451682"
                                 z3="-0.750584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.880826"
                                 y3="-3.298412"
                                 z3="0.531139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.291222"
                                 y3="-2.915786"
                                 z3="-1.164405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.20429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.466743 0.000000 8.763224 4.716107 0.000000 4.192529 3.127556 5.459732 0.000000 7.413769 4.201113 2.347166 3.562802 0.000000 6.547703 2.371808 2.344790 3.754892 2.419987 0.000000 6.364025 4.736489 4.815908 2.290052 2.476255 4.123035 0.000000 2.944268 6.796128 10.446823 5.118769 8.597813 8.485295 6.769772 0.000000 5.031258 2.423369 4.089975 1.407416 2.438158 2.375218 2.314214 6.406369 0.000000 6.252762 3.694425 3.586298 2.233943 1.384514 2.742633 1.389935 7.250295 1.405247 0.000000 2.848607 3.190023 6.635076 1.476477 4.950601 4.631808 3.711994 3.981657 2.579366 3.676744 0.000000 5.156722 1.274214 3.690605 2.596049 2.927859 1.433792 3.684743 7.099764 1.440168 2.504930 3.248244 0.000000 7.581105 3.709866 1.261849 4.199635 1.416115 1.429003 3.740629 9.196172 2.828600 2.422252 5.381514 2.562295 0.000000 5.197346 4.419157 5.744004 1.388481 3.514193 4.524658 1.357556 5.443947 2.235993 2.162811 2.563587 3.657194 4.548797 0.000000 1.911812 3.180559 6.996645 2.490598 5.547988 4.896590 4.594835 3.768758 3.230486 4.400886 1.540377 3.531619 5.793934 3.568388 0.000000 8.696019 5.678347 2.831988 4.701101 1.477280 3.785402 2.963423 9.592383 3.788897 2.485400 6.158773 4.405039 2.502553 4.266838 6.811282 0.000000 7.219600 2.814752 2.722932 5.061501 3.748182 1.482332 5.605353 9.477029 3.750756 4.223625 5.706845 2.497858 2.457154 5.957919 5.777431 4.959655 0.000000 1.745279 5.767767 9.669872 4.517763 7.985726 7.601970 6.424396 1.199406 5.685216 6.685896 3.239415 6.197910 8.433240 5.122802 2.779204 9.101634 8.492931 0.000000 3.004708 4.285489 7.511961 2.091553 5.640392 5.629942 3.969760 3.237209 3.426885 4.287837 1.104204 4.287662 6.251075 2.647393 2.189996 6.702809 6.766492 2.773467 0.000000 3.047941 2.870499 6.674805 2.113978 5.223410 4.557905 4.309824 4.526926 2.850150 4.069239 1.102973 3.170215 5.461422 3.294414 2.172469 6.510513 5.469730 3.707588 1.793759 0.000000 5.256453 5.302713 6.805407 2.175389 4.534743 5.601859 2.168033 4.905128 3.277753 3.219312 2.871632 4.665621 5.625158 1.087773 3.881654 5.126968 7.021808 4.816953 2.512749 3.678739 0.000000 2.422808 2.355572 6.433703 2.837023 5.318533 4.239363 4.881439 4.782249 3.085855 4.367906 2.187779 2.935724 5.300994 4.081623 1.102643 6.680514 4.923017 3.709242 3.101293 2.463771 4.619844 0.000000 2.478161 3.905181 7.164611 2.752540 5.594252 5.264366 4.473041 3.702070 3.522988 4.449506 2.210321 4.025785 5.981565 3.500525 1.100482 6.727561 6.233687 2.901142 2.592648 3.106670 3.709588 1.816929 0.000000 9.479791 6.101931 2.317498 5.598834 2.091134 3.940040 4.031984 10.563079 4.529291 3.366697 7.020602 4.860608 2.518491 5.302044 7.596069 1.099374 4.850202 10.010387 7.647762 7.292935 6.199926 7.338813 7.547263 0.000000 8.742558 6.137468 3.592007 4.857683 2.124152 4.412186 2.943789 9.448872 4.123233 2.792153 6.316341 4.886725 3.227204 4.250670 6.842209 1.102544 5.624152 9.029753 6.783396 6.836548 5.000049 6.794481 6.581265 1.806904 0.000000 9.003268 6.149001 3.584182 4.853773 2.124380 4.411178 2.941555 9.686573 4.123342 2.792349 6.306381 4.890992 3.223421 4.247116 7.172002 1.102607 5.622264 9.280355 6.725520 6.605200 4.993448 7.152543 7.146442 1.806589 1.791703 0.000000 6.585462 2.270679 3.801639 5.056739 4.511688 2.093505 6.029940 9.042595 3.913338 4.704496 5.417194 2.491362 3.367065 6.144537 5.354210 5.839079 1.099475 7.990531 6.506824 5.064535 7.156258 4.408610 5.933365 5.845785 6.459838 6.457744 0.000000 7.758643 3.562392 2.691839 5.701190 4.064573 2.128638 6.071800 10.035737 4.376330 4.700593 6.397844 3.222430 2.735777 6.520153 6.284287 5.122488 1.102094 9.047352 7.461940 6.290324 7.588127 5.390450 6.597074 4.874335 5.662882 5.936721 1.809668 0.000000 8.050122 3.583732 2.680635 5.695496 4.061512 2.127284 6.066914 10.257374 4.374376 4.697504 6.386467 3.228827 2.729715 6.514484 6.639877 5.118704 1.101928 9.295444 7.407471 6.037986 7.580248 5.833967 7.157910 4.870873 5.934756 5.656671 1.810101 1.785972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8030603 0.1962804 0.1610032</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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 7914 LenP2D= 25784.</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= 210 RedAO= T EigKep= 1.46D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29.</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">-1208.43919502038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.02432983070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.414865189671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.73078550615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.706455675450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.78461591211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053830405955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.80456980974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019953897631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81855956518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013989755440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81952170829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000962143112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81961091216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089203864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81962364662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012734466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81962609101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002444389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958825668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037834326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958800090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000255789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958851227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000511371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958874017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958877279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958877456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958877465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958877467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81958877465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1208.81958877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204636643668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633791236128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.821766627427e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   402653184 MDV=   157066667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066667 LenY=   157022126</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=  22155 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">5.92060540e-01 -5.13385264e-02 -2.35658986e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017620876 -0.035059877 -0.012154324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055084597 -0.051640300 -0.023088106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060729268 -0.024395632 0.009977397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264208 0.003346364 0.000160878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242157 0.005175429 -0.000151073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004563340 0.003324900 0.001247526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109621 0.002298179 0.000290856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056756615 0.079153668 0.022603407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011196459 0.008696089 0.003948297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014419848 -0.010560380 -0.006016154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005564588 0.005892737 -0.013915648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046014723 0.043230748 0.018526535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051150195 0.023111174 -0.007882249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016703685 -0.008227175 0.001834886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030864677 -0.005701380 0.017207394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002792178 0.000937645 0.000913973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425487 -0.002072100 -0.000530082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043520147 -0.056306261 -0.016418421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005326584 -0.004120286 0.003742554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419055 0.003686062 0.009849943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491862 0.000179404 -0.000856358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007631205 0.009570827 -0.004730157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004258916 0.002370410 -0.004071338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006608021 -0.001831148 -0.002111954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040527 -0.000731766 -0.001188488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394351 -0.001044742 0.000197985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000576978 0.007110538 0.001643671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000461430 0.001885926 -0.000317815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075068 0.001720944 0.001286865</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079153668</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020975844</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">1</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">-1208.83890576625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83893939699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033630735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83893839878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000998204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83893983665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001437861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894005009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894010081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894010544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894010558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894010563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83894010565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1208.83894011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204136067663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.611938838228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.811088639508e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   402653184 MDV=   157066667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066667 LenY=   157022126</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=  22155 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"/>
                  </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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-88.156533 -18.764805 -18.758043 -14.103821 -14.081656 -14.075316 -14.038780 -14.029047 -10.055018 -10.039146 -10.002064 -9.997163 -9.987020 -9.977602 -9.973062 -9.971863 -9.942572 -9.935139 -7.756690 -5.780701 -5.774698 -5.765219 -1.002046 -0.982396 -0.969233 -0.911079 -0.874683 -0.857699 -0.853377 -0.783853 -0.747490 -0.710301 -0.684329 -0.666034 -0.630730 -0.616580 -0.598719 -0.565199 -0.548914 -0.505693 -0.488045 -0.480229 -0.464994 -0.452254 -0.443398 -0.432792 -0.427144 -0.419996 -0.418109 -0.391901 -0.391382 -0.386581 -0.374479 -0.367404 -0.364420 -0.359467 -0.357339 -0.356868 -0.344654 -0.323256 -0.312863 -0.301819 -0.269145 -0.264707 -0.252281 -0.248658 -0.247792 -0.230866 -0.215200 -0.093387 -0.075141 -0.043655 -0.033722 -0.030289 -0.020349 0.003077 0.052188 0.055078 0.056387 0.067570 0.069507 0.081201 0.087614 0.094227 0.099174 0.111694 0.122627 0.134664 0.145854 0.146702 0.158830 0.159733 0.164961 0.168774 0.172934 0.183836 0.189221 0.198860 0.202089 0.215269 0.226790 0.227806 0.229705 0.237475 0.245605 0.256203 0.257062 0.269747 0.279102 0.288510 0.293629 0.306107 0.306444 0.312658 0.319497 0.322127 0.327411 0.335134 0.350200 0.366210 0.367390 0.373908 0.389860 0.397796 0.409773 0.418774 0.431010 0.438917 0.453958 0.467772 0.478425 0.484436 0.495674 0.504576 0.517467 0.523832 0.536541 0.550197 0.566197 0.580445 0.597893 0.605270 0.612262 0.636287 0.647334 0.665645 0.674215 0.695013 0.717148 0.733409 0.751606 0.771189 0.779845 0.798633 0.808856 0.831235 0.842077 0.850236 0.859186 0.866842 0.879536 0.913389 0.928824 0.937845 0.947636 0.962434 1.014551 1.027810 1.051013 1.066880 1.070996 1.077046 1.104857 1.116925 1.144323 1.149268 1.183944 1.229020 1.247287 1.258595 1.274677 1.326555 1.405690 1.430363 1.450505 1.525726 1.665281 1.710927 5.073106 5.090925 5.156178 7.354112 22.294488 22.378229 22.420545 22.453393 22.473597 22.543120 22.550504 22.563314 22.584102 22.688315 31.448596 31.457242 31.470517 31.484786 31.538935 41.536787 41.549842 191.597140</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2014.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 20:00:39 2017</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">0.74110 1.22726 0.97877 1.00682 1.10862 0.80804 1.79094 1.79230 1.81040 0.21178 0.21177 0.20857 0.60721 0.62278 0.85866 0.36971 0.44816 0.86615 1.13251 0.85919 0.96907 0.87351 1.15740 1.16778 1.05255 0.35528 0.34039 0.38635 1.13252 0.85918 0.97284 0.85982 1.04035 1.26131 1.08011 0.24568 0.40996 0.39844 1.15923 0.83095 0.83180 0.71448 0.98466 0.98760 1.10452 0.09573 0.08640 0.37060 1.15913 0.83108 0.82247 0.70362 0.98137 0.97474 1.14616 0.06988 0.07749 0.38164 1.15926 0.83098 0.82681 0.72437 0.96705 0.97484 1.12291 0.07242 0.14245 0.40393 1.15981 0.83025 0.88871 0.77152 0.94772 1.04396 0.91652 0.01617 0.20902 0.30015 1.16051 0.82955 0.96256 0.74141 0.84230 0.98973 0.85567 0.19057 0.17302 0.23783 1.17412 0.81406 0.74520 0.34264 0.82536 0.91406 0.92097 -0.06161 -0.04029 0.21577 1.17426 0.81404 0.76516 0.32028 0.86623 0.88659 0.85018 -0.00660 0.06167 0.19812 1.17431 0.81425 0.73681 0.63595 0.78060 0.93809 0.92355 0.07965 0.08497 0.13666 1.17447 0.81399 0.78679 0.19915 0.82930 0.90142 0.77913 0.05438 0.10425 0.15719 1.17443 0.81441 0.78678 0.15625 0.86045 0.83819 0.80621 0.06123 0.12843 0.16140 1.17441 0.81418 0.78095 0.43168 0.90277 0.85328 0.81236 0.13167 0.10730 0.19939 1.17438 0.81414 0.72306 0.81091 0.76750 0.94698 0.91401 0.13408 0.23292 0.19400 1.17423 0.81435 0.73617 0.71101 0.87355 0.87696 0.94459 0.15313 0.12390 0.20078 1.17424 0.81434 0.73578 0.70574 0.97244 0.75574 0.96434 0.17611 0.08500 0.21694 1.17463 0.81400 0.79186 0.46215 0.84183 0.89492 0.80239 0.19385 0.15291 0.23169 0.51061 0.23841 0.50704 0.22126 0.50936 0.21382 0.50040 0.14881 0.50714 0.20069 0.50310 0.22481 0.50878 0.24127 0.50870 0.24068 0.50412 0.22763 0.50813 0.23854 0.50802 0.23739</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.330947 -0.294023 -0.260211 -0.165972 -0.147598 -0.225018 -0.083821 0.016853 0.149714 0.070077 -0.304841 0.199927 0.212211 -0.207988 -0.711971 -0.608677 -0.600678 -0.360221 0.250973 0.271699 0.276820 0.350796 0.292168 0.272091 0.249946 0.250623 0.268245 0.253333 0.254595</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.64363579e-01 1.92052861e-02 1.35508724e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1803 0.0488 0.0344</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1818</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.4879 -116.0346 -110.7310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5634 -0.9469 -1.7475</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.0701 7.3833 12.6868 10.5634 -0.9469 -1.7475</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">216.1782 -29.4694 22.2720 64.8008 -38.2051 -0.1874 34.8703 0.2041 6.2558 11.5589</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7994.0580 -1623.8914 -272.3772 805.9780 -219.7729 106.4742 -128.0099 -211.0236 -108.3553 -1458.0520 -1115.5357 -322.5461 10.6241 -79.2564 48.9278</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">-1208.8389401</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.032E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.606E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.9215919,5.4892658,9.4323261,7.853652,-0.7040326,-1.29921</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N5O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4643636 0.0192053 0.0135509</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.47597049"
                        y3="-0.98124836"
                        z3="-0.30840271">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001238 -0.000109686 0.000018401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000141371 -0.000127619 -0.000051963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042695 -0.000095225 0.000091682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000032774 -0.000103204 0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020871 0.000076030 0.000056882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000089405 -0.000017820 0.000084861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034321 0.000069782 0.000143310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000256940 0.000472526 0.000048338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000046000 0.000002973 0.000061758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000076767 -0.000036358 -0.000099739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000056525 0.000063722 0.000006200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050297 0.000146203 -0.000001044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009952 0.000147186 -0.000214113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000118186 -0.000047799 -0.000090975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012898 -0.000040544 -0.000028564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009130 -0.000015835 0.000008786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008659 0.000001549 -0.000013257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000212789 -0.000417910 -0.000055633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000031594 -0.000012633 0.000011269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005584 -0.000001282 0.000015323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002730 -0.000011544 0.000005095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007902 0.000021346 -0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019956 0.000012432 -0.000010721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005509 -0.000009502 -0.000005517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013824 0.000004083 -0.000006582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013381 -0.000003828 0.000003021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007315 0.000012403 0.000007002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003314 -0.000000098 0.000010430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011508 0.000020655 0.000000213</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.16759277"
                        y3="-2.04368074"
                        z3="-0.81920242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.25631059"
                        y3="-0.98686199"
                        z3="0.42734323"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77473712"
                        y3="0.98769539"
                        z3="-0.34618845"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.68985484"
                        y3="0.76092043"
                        z3="0.45302187"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05184538"
                        y3="-1.47983233"
                        z3="-0.20142989"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.85684504"
                        y3="2.42397465"
                        z3="0.37449208"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.84842902"
                        y3="1.61417638"
                        z3="-0.08739648"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40583168"
                        y3="0.23249439"
                        z3="-0.2167671"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38009725"
                        y3="1.14540783"
                        z3="0.22154193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.09268796"
                        y3="0.49990842"
                        z3="-0.79901828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6756262"
                        y3="-1.16295844"
                        z3="-0.44915938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.07488647"
                        y3="-0.5850985"
                        z3="0.24003105"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.44715553"
                        y3="2.28540612"
                        z3="0.02329502"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7176808"
                        y3="-0.45955972"
                        z3="0.23130578"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.69071451"
                        y3="1.74518971"
                        z3="0.9132952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48847563"
                        y3="-2.88091142"
                        z3="-0.41033055"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.26932916"
                        y3="0.56692711"
                        z3="-0.16793187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73725936"
                        y3="1.38337234"
                        z3="-0.95161398"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.97478286"
                        y3="-0.02300568"
                        z3="-1.76297268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.17339394"
                        y3="3.0952121"
                        z3="0.01680661"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.16132083"
                        y3="-1.4109864"
                        z3="0.26406466"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.79565034"
                        y3="-0.01116162"
                        z3="1.23326379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.64815597"
                        y3="1.2170579"
                        z3="1.02733657"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37673657"
                        y3="2.17990035"
                        z3="1.87664726"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78853492"
                        y3="2.55764412"
                        z3="0.17431594"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.61252255"
                        y3="-3.45168152"
                        z3="-0.7505836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88082645"
                        y3="-3.29841235"
                        z3="0.53113907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.29122212"
                        y3="-2.91578617"
                        z3="-1.16440467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.20429999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11N5O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.47597"
                        y3="-0.98125"
                        z3="-0.3084"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.16759"
                        y3="-2.04368"
                        z3="-0.8192"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.25631"
                        y3="-0.98686"
                        z3="0.42734"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77474"
                        y3="0.9877"
                        z3="-0.34619"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.68986"
                        y3="0.76092"
                        z3="0.45302"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05185"
                        y3="-1.47983"
                        z3="-0.20143"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.85685"
                        y3="2.42397"
                        z3="0.37449"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.84843"
                        y3="1.61418"
                        z3="-0.0874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40583"
                        y3="0.23249"
                        z3="-0.21677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3801"
                        y3="1.14541"
                        z3="0.22154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.09269"
                        y3="0.49991"
                        z3="-0.79902"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.67563"
                        y3="-1.16296"
                        z3="-0.44916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.07489"
                        y3="-0.5851"
                        z3="0.24003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.44716"
                        y3="2.28541"
                        z3="0.0233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.71768"
                        y3="-0.45956"
                        z3="0.23131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.69072"
                        y3="1.74519"
                        z3="0.9133"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48848"
                        y3="-2.88091"
                        z3="-0.41033"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.26933"
                        y3="0.56693"
                        z3="-0.16793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73726"
                        y3="1.38337"
                        z3="-0.95161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.97478"
                        y3="-0.02301"
                        z3="-1.76297"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.17339"
                        y3="3.09521"
                        z3="0.01681"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.16132"
                        y3="-1.41099"
                        z3="0.26407"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.79565"
                        y3="-0.01116"
                        z3="1.23326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.64816"
                        y3="1.21706"
                        z3="1.02734"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.37674"
                        y3="2.1799"
                        z3="1.87665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78854"
                        y3="2.55764"
                        z3="0.17432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.61252"
                        y3="-3.45168"
                        z3="-0.75058"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88083"
                        y3="-3.29841"
                        z3="0.53114"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.29122"
                        y3="-2.91579"
                        z3="-1.16441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 5 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.20429999999988</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/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31732.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=000199133-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000199133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000476 0.000105 0.044125 0.011121</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.767571e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1387.8752134285</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.47597"
                                 y3="-0.981248"
                                 z3="-0.308403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.167593"
                                 y3="-2.043681"
                                 z3="-0.819202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.256311"
                                 y3="-0.986862"
                                 z3="0.427343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.774737"
                                 y3="0.987695"
                                 z3="-0.346188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.689855"
                                 y3="0.76092"
                                 z3="0.453022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.051845"
                                 y3="-1.479832"
                                 z3="-0.20143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.856845"
                                 y3="2.423975"
                                 z3="0.374492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.848429"
                                 y3="1.614176"
                                 z3="-0.087396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.405832"
                                 y3="0.232494"
                                 z3="-0.216767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.380097"
                                 y3="1.145408"
                                 z3="0.221542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.092688"
                                 y3="0.499908"
                                 z3="-0.799018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.675626"
                                 y3="-1.162958"
                                 z3="-0.449159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.074886"
                                 y3="-0.585098"
                                 z3="0.240031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.447156"
                                 y3="2.285406"
                                 z3="0.023295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.717681"
                                 y3="-0.45956"
                                 z3="0.231306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.690715"
                                 y3="1.74519"
                                 z3="0.913295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.488476"
                                 y3="-2.880911"
                                 z3="-0.410331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.269329"
                                 y3="0.566927"
                                 z3="-0.167932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.737259"
                                 y3="1.383372"
                                 z3="-0.951614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.974783"
                                 y3="-0.023006"
                                 z3="-1.762973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.173394"
                                 y3="3.095212"
                                 z3="0.016807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.161321"
                                 y3="-1.410986"
                                 z3="0.264065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.79565"
                                 y3="-0.011162"
                                 z3="1.233264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.648156"
                                 y3="1.217058"
                                 z3="1.027337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.376737"
                                 y3="2.1799"
                                 z3="1.876647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.788535"
                                 y3="2.557644"
                                 z3="0.174316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.612523"
                                 y3="-3.451682"
                                 z3="-0.750584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.880826"
                                 y3="-3.298412"
                                 z3="0.531139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.291222"
                                 y3="-2.915786"
                                 z3="-1.164405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.20429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.466743 0.000000 8.763223 4.716107 0.000000 4.192528 3.127556 5.459732 0.000000 7.413769 4.201113 2.347165 3.562802 0.000000 6.547702 2.371808 2.344791 3.754892 2.419986 0.000000 6.364024 4.736489 4.815908 2.290052 2.476256 4.123035 0.000000 2.944268 6.796128 10.446824 5.118770 8.597813 8.485294 6.769772 0.000000 5.031258 2.423369 4.089975 1.407417 2.438158 2.375217 2.314215 6.406369 0.000000 6.252762 3.694426 3.586298 2.233943 1.384514 2.742633 1.389935 7.250295 1.405247 0.000000 2.848607 3.190022 6.635076 1.476478 4.950601 4.631807 3.711995 3.981657 2.579366 3.676744 0.000000 5.156721 1.274215 3.690606 2.596048 2.927859 1.433791 3.684743 7.099763 1.440167 2.504930 3.248244 0.000000 7.581104 3.709866 1.261850 4.199634 1.416114 1.429003 3.740629 9.196171 2.828599 2.422252 5.381513 2.562295 0.000000 5.197345 4.419157 5.744005 1.388481 3.514194 4.524657 1.357556 5.443946 2.235993 2.162811 2.563587 3.657194 4.548796 0.000000 1.911812 3.180559 6.996645 2.490598 5.547988 4.896590 4.594835 3.768758 3.230486 4.400887 1.540377 3.531619 5.793934 3.568388 0.000000 8.696019 5.678347 2.831988 4.701102 1.477281 3.785403 2.963423 9.592383 3.788898 2.485401 6.158774 4.405039 2.502553 4.266838 6.811283 0.000000 7.219599 2.814753 2.722932 5.061500 3.748182 1.482332 5.605353 9.477029 3.750755 4.223625 5.706845 2.497858 2.457154 5.957919 5.777431 4.959655 0.000000 1.745278 5.767767 9.669872 4.517763 7.985726 7.601969 6.424396 1.199405 5.685216 6.685895 3.239415 6.197909 8.433239 5.122801 2.779204 9.101634 8.492931 0.000000 3.004707 4.285488 7.511961 2.091553 5.640391 5.629941 3.969760 3.237209 3.426885 4.287837 1.104204 4.287662 6.251074 2.647392 2.189996 6.702809 6.766491 2.773467 0.000000 3.047940 2.870499 6.674806 2.113979 5.223411 4.557904 4.309825 4.526926 2.850151 4.069240 1.102973 3.170215 5.461422 3.294414 2.172470 6.510514 5.469730 3.707588 1.793759 0.000000 5.256453 5.302713 6.805407 2.175390 4.534743 5.601859 2.168033 4.905128 3.277753 3.219312 2.871633 4.665620 5.625157 1.087773 3.881654 5.126969 7.021808 4.816953 2.512749 3.678740 0.000000 2.422807 2.355572 6.433704 2.837022 5.318533 4.239362 4.881439 4.782248 3.085855 4.367906 2.187778 2.935724 5.300994 4.081623 1.102643 6.680514 4.923018 3.709242 3.101293 2.463771 4.619844 0.000000 2.478160 3.905180 7.164611 2.752539 5.594252 5.264366 4.473042 3.702071 3.522988 4.449505 2.210321 4.025784 5.981564 3.500525 1.100482 6.727561 6.233687 2.901142 2.592649 3.106670 3.709588 1.816928 0.000000 9.479790 6.101931 2.317498 5.598834 2.091134 3.940040 4.031984 10.563079 4.529291 3.366697 7.020602 4.860608 2.518491 5.302044 7.596069 1.099374 4.850202 10.010387 7.647762 7.292936 6.199926 7.338813 7.547263 0.000000 8.742557 6.137468 3.592007 4.857683 2.124151 4.412186 2.943790 9.448873 4.123233 2.792153 6.316341 4.886724 3.227203 4.250671 6.842209 1.102543 5.624152 9.029753 6.783396 6.836548 5.000049 6.794481 6.581266 1.806903 0.000000 9.003267 6.149001 3.584182 4.853773 2.124380 4.411178 2.941555 9.686573 4.123342 2.792349 6.306381 4.890992 3.223421 4.247117 7.172002 1.102606 5.622263 9.280355 6.725520 6.605201 4.993448 7.152543 7.146442 1.806589 1.791703 0.000000 6.585462 2.270680 3.801640 5.056740 4.511688 2.093506 6.029941 9.042596 3.913338 4.704496 5.417195 2.491363 3.367065 6.144538 5.354210 5.839080 1.099475 7.990531 6.506824 5.064535 7.156259 4.408611 5.933365 5.845785 6.459838 6.457745 0.000000 7.758642 3.562391 2.691839 5.701189 4.064572 2.128638 6.071800 10.035736 4.376329 4.700593 6.397843 3.222430 2.735777 6.520153 6.284287 5.122488 1.102094 9.047352 7.461939 6.290324 7.588127 5.390450 6.597073 4.874335 5.662881 5.936720 1.809668 0.000000 8.050121 3.583732 2.680635 5.695495 4.061512 2.127285 6.066914 10.257374 4.374375 4.697504 6.386467 3.228827 2.729716 6.514484 6.639877 5.118704 1.101928 9.295444 7.407471 6.037985 7.580248 5.833967 7.157909 4.870873 5.934756 5.656671 1.810100 1.785972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11N5O2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.197933"
                                 y3="-1.196628"
                                 z3="-0.248709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.123055"
                                 y3="-2.12428"
                                 z3="0.399609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.548329"
                                 y3="-0.654777"
                                 z3="-0.30692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.633231"
                                 y3="0.910449"
                                 z3="0.40735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.884335"
                                 y3="0.993392"
                                 z3="-0.152485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.340639"
                                 y3="-1.355281"
                                 z3="0.058381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.953034"
                                 y3="2.527225"
                                 z3="0.069505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.706902"
                                 y3="1.328595"
                                 z3="-0.126333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.596816"
                                 y3="0.247028"
                                 z3="0.240978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.541213"
                                 y3="1.268199"
                                 z3="0.040868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.946576"
                                 y3="0.288331"
                                 z3="0.668269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.934327"
                                 y3="-1.152995"
                                 z3="0.251062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.334923"
                                 y3="-0.349099"
                                 z3="-0.144218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.360737"
                                 y3="2.266983"
                                 z3="0.291402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.442288"
                                 y3="-0.504859"
                                 z3="-0.555611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.852373"
                                 y3="2.089853"
                                 z3="-0.359934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.846217"
                                 y3="-2.748729"
                                 z3="0.057143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.072247"
                                 y3="0.312397"
                                 z3="-0.182269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.652099"
                                 y3="1.099524"
                                 z3="0.920199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.861888"
                                 y3="-0.388948"
                                 z3="1.534682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.133393"
                                 y3="3.027395"
                                 z3="0.380984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.828509"
                                 y3="-1.408087"
                                 z3="-0.708176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.480164"
                                 y3="0.107706"
                                 z3="-1.469061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.84545"
                                 y3="1.636344"
                                 z3="-0.489354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.577697"
                                 y3="2.670887"
                                 z3="-1.255789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.851381"
                                 y3="2.764184"
                                 z3="0.512429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.985603"
                                 y3="-3.411563"
                                 z3="0.226963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.325037"
                                 y3="-2.975728"
                                 z3="-0.909198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.597483"
                                 y3="-2.87651"
                                 z3="0.853081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 5 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.20429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,11,15,18,14,9,10,12,13,8,7,5,6,4,2,3,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.1,12.2,16.1,17.1/rA:29SO1O1NNNN2N1C3C3CC3C3C3CCCC2HHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s4;s2s6s9;s3s5s6;s4s7;s1s11;s5;s6;s1s8;s11;s11;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8030604 0.1962804 0.1610032</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= 9045 NPrTT= 46163 LenC2= 7914 LenP2D= 25784.</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= 210 RedAO= T EigKep= 1.46D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 201 201 201 201 MxSgAt= 29 MxSgA2= 29.</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">-1208.44424291662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.36884193113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.075400985487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.07766999668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.708828065554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81385441118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.736184414496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81129749573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002556915454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.81321660961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001919113888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83673314606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023516536449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83867976534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001946619277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83877763058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097865241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83879336594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015735360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886292808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069562140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886091196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002016117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886343045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002518483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886333605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886348089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886348822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886348843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886348851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.83886348852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1208.83886349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204136556529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.611939873096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.811089239650e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   402653184 MDV=   157066323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066323 LenY=   157021782</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=  22155 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652680 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=250138755.</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= 22155 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 4.33D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 3.03D+02 5.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.83D+00 2.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.95D-03 6.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 4.68D-07 8.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 3.94D-11 6.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 6.43D-15 1.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 165.11 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">231.612 12.749 179.657 11.649 -0.783 84.070</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.169 21.366 403.206 35.491 -7.716 135.205</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">PT1799.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 20:08:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.15652 -18.76480 -18.75804 -14.10382 -14.08165 -14.07530 -14.03878 -14.02904 -10.05501 -10.03913 -10.00205 -9.99716 -9.98702 -9.97760 -9.97305 -9.97185 -9.94257 -9.93513 -7.75668 -5.78069 -5.77469 -5.76521 -1.00204 -0.98239 -0.96923 -0.91107 -0.87468 -0.85770 -0.85337 -0.78385 -0.74748 -0.71030 -0.68433 -0.66603 -0.63073 -0.61658 -0.59872 -0.56520 -0.54891 -0.50569 -0.48804 -0.48023 -0.46498 -0.45225 -0.44339 -0.43279 -0.42714 -0.41999 -0.41811 -0.39190 -0.39138 -0.38658 -0.37447 -0.36740 -0.36442 -0.35946 -0.35733 -0.35687 -0.34465 -0.32325 -0.31286 -0.30182 -0.26914 -0.26470 -0.25228 -0.24866 -0.24779 -0.23086 -0.21520</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.09338 -0.07513 -0.04365 -0.03372 -0.03029 -0.02035 0.00309 0.05223 0.05510 0.05639 0.06758 0.06952 0.08122 0.08762 0.09423 0.09918 0.11170 0.12264 0.13467 0.14586 0.14672 0.15885 0.15977 0.16497 0.16882 0.17296 0.18386 0.18923 0.19888 0.20209 0.21527 0.22682 0.22779 0.22972 0.23751 0.24564 0.25627 0.25708 0.26977 0.27918 0.28859 0.29367 0.30614 0.30645 0.31272 0.31953 0.32214 0.32742 0.33512 0.35021 0.36626 0.36738 0.37396 0.38987 0.39780 0.40982 0.41876 0.43102 0.43893 0.45398 0.46773 0.47843 0.48445 0.49572 0.50460 0.51748 0.52384 0.53653 0.55023 0.56621 0.58046 0.59790 0.60527 0.61231 0.63631 0.64735 0.66564 0.67423 0.69502 0.71714 0.73342 0.75158 0.77116 0.77985 0.79865 0.80888 0.83127 0.84211 0.85025 0.85919 0.86686 0.87954 0.91340 0.92885 0.93785 0.94765 0.96244 1.01455 1.02783 1.05102 1.06688 1.07101 1.07705 1.10488 1.11695 1.14435 1.14929 1.18397 1.22901 1.24730 1.25860 1.27472 1.32656 1.40571 1.43038 1.45049 1.52568 1.66529 1.71097 5.07312 5.09093 5.15620 7.35413 22.29450 22.37824 22.42055 22.45340 22.47360 22.54311 22.55051 22.56332 22.58411 22.68833 31.44860 31.45725 31.47052 31.48479 31.53894 41.53679 41.54985 191.59715</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.330926 -0.294109 -0.260266 -0.165907 -0.147681 -0.225075 -0.083756 0.016852 0.149668 0.070111 -0.304627 0.199936 0.212405 -0.208055 -0.711911 -0.608740 -0.600624 -0.360238 0.250919 0.271650 0.276822 0.350739 0.292154 0.272105 0.249956 0.250640 0.268227 0.253301 0.254580</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.330926 -0.294109 -0.260266 -0.165907 -0.147681 -0.225075 -0.083756 0.016852 0.149668 0.070111 0.217941 0.199936 0.212405 0.068767 -0.069018 0.163959 0.175484 -0.360238</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.62449872e-01 4.35683560e-02 2.55033285e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.31612244e+02 1.27487502e+01 1.79656591e+02 1.16489134e+01 -7.83328773e-01 8.40702459e+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">-10.4567 -6.9054 -4.4000 -0.0021 -0.0007 0.0005 24.8312 35.2290 44.4101</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">24.7710 35.1962 44.4011 73.2852 90.0864 96.3780 107.0543 116.4634 147.4796 156.5334 166.9245 205.5811 225.1069 282.1124 293.8044 302.5766 349.5656 377.8721 380.2665 386.5737 410.1216 430.8050 442.1782 480.3229 537.6106 601.8015 622.3264 623.7750 667.1460 671.3933 704.3428 744.1637 752.2977 777.7287 790.4811 812.8573 908.2742 956.8606 1006.8783 1017.9596 1043.2005 1049.5039 1129.3445 1132.5004 1141.9013 1166.9071 1194.8648 1220.4251 1232.1286 1257.1575 1260.2633 1278.1161 1302.7671 1345.9263 1356.5189 1374.8444 1410.5567 1424.5468 1428.9081 1438.6589 1460.7060 1472.6985 1476.2959 1478.7909 1479.2471 1504.5831 1572.3755 1615.5171 1643.2211 2102.3019 3011.3429 3014.9194 3025.4793 3041.0625 3091.8430 3102.1092 3107.6146 3133.2674 3141.8026 3142.9425 3238.8570</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">8.7907 8.6969 8.2716 5.4715 1.1181 2.9249 1.5460 2.3183 2.6424 3.7780 6.7003 3.9124 7.8807 4.1621 4.3982 3.9663 3.6049 6.6327 12.6170 8.1238 6.3335 7.4813 8.1588 7.5009 5.8793 4.2815 8.7360 9.9521 8.0671 7.0532 10.7998 7.0830 3.5000 1.9550 2.4947 1.5091 4.0465 6.5003 2.6393 1.7242 4.1141 3.2361 1.3048 1.2997 1.5881 2.1349 2.9530 2.8519 2.0219 3.0019 1.4222 1.7279 6.8811 1.8183 2.3273 2.1611 1.8395 1.4859 1.3543 1.1200 1.3738 1.0445 1.1344 1.0662 1.0750 2.5811 8.2604 11.0606 9.7918 12.7290 1.0335 1.0329 1.0598 1.0571 1.1057 1.1027 1.1022 1.1097 1.1025 1.1015 1.0992</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0032 0.0063 0.0096 0.0173 0.0053 0.0160 0.0104 0.0185 0.0339 0.0545 0.1100 0.0974 0.2353 0.1952 0.2237 0.2139 0.2595 0.5580 1.0749 0.7153 0.6277 0.8181 0.9399 1.0196 1.0012 0.9136 1.9934 2.2815 2.1155 1.8732 3.1567 2.3110 1.1671 0.6967 0.9184 0.5875 1.9668 3.5065 1.5765 1.0527 2.6379 2.1001 0.9805 0.9822 1.2201 1.7128 2.4840 2.5027 1.8085 2.7953 1.3308 1.6630 6.8808 1.9407 2.5233 2.4067 2.1565 1.7766 1.6292 1.3658 1.7271 1.3348 1.4566 1.3738 1.3860 3.4426 12.0327 17.0080 15.5777 33.1462 5.5219 5.5314 5.7155 5.7599 6.2275 6.2519 6.2715 6.4189 6.4119 6.4105 6.7940</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">3.5817 3.5597 0.6782 0.2847 0.0221 0.1337 2.0679 2.8301 1.8470 4.3170 15.5293 9.3040 3.8497 1.7717 0.3542 1.4249 10.2005 11.2444 0.2901 16.4939 4.9903 15.8506 5.2535 15.8174 1.4103 12.1195 1.4494 1.7906 25.5218 12.2791 10.5064 9.4351 2.3376 4.5231 7.2414 21.7698 4.4528 26.8030 54.2552 17.8802 2.7389 10.7170 0.2461 0.1834 26.3836 50.8482 56.6786 25.4807 16.8449 26.5224 14.6750 14.6957 23.8231 38.2243 7.3509 12.1084 63.1561 75.1246 90.6967 48.9285 87.9847 20.4733 29.2043 17.8181 10.6776 122.8531 10.7600 737.6202 309.7711 25.8224 32.4835 23.1204 10.8999 12.1484 2.8702 15.4632 15.1147 8.5227 0.7437 0.3801 2.1707</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.05 -0.03 -0.11 0.06 0.05 -0.08 -0.01 -0.06 0.17 -0.01 0.06 -0.14 -0.04 -0.02 0.03 0.02 0.00 0.05 -0.05 0.03 -0.10 0.13 -0.17 0.48 0.00 0.04 -0.08 -0.03 0.01 -0.05 0.00 0.08 -0.16 0.03 0.03 -0.04 -0.01 -0.03 0.09 -0.04 0.06 -0.15 0.02 0.13 -0.18 -0.07 -0.04 0.06 0.05 -0.01 0.11 0.05 -0.10 0.23 -0.01 0.08 -0.12 0.00 0.05 -0.18 -0.05 0.07 -0.19 -0.03 0.18 -0.27 0.12 0.18 -0.14 -0.07 -0.07 0.12 -0.13 -0.05 0.03 -0.04 -0.03 0.05 0.08 0.01 0.05 -0.01 -0.04 0.15 0.12 -0.02 0.16 -0.11 -0.05 0.17 0.09 0.09 -0.07 0.03 -0.10 -0.03 -0.04 0.13 0.00 -0.05 -0.03 0.03 0.06 -0.01 -0.06 -0.12 0.06 0.07 0.28 -0.27 -0.27 -0.01 0.07 -0.01 -0.06 0.03 0.03 -0.01 0.18 0.01 0.05 0.06 -0.05 0.01 -0.05 -0.02 -0.11 0.12 0.05 -0.02 0.11 0.05 -0.11 -0.07 0.09 0.13 -0.03 -0.12 0.11 -0.17 -0.08 -0.03 0.21 -0.06 0.03 0.23 0.05 -0.15 0.15 0.06 -0.09 0.16 0.05 0.09 0.08 0.03 -0.09 -0.11 0.08 -0.14 -0.01 0.11 -0.13 -0.10 0.12 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               <property>
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