<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.1359"
                        y3="0.8112"
                        z3="-1.7033"/>
                  <atom elementType="S" id="a2" x3="2.1286" y3="0.7841" z3="1.7039"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-0.1009"
                        y3="1.0340"
                        z3="-1.4723"/>
                  <atom elementType="S" id="a4" x3="0.0929" y3="1.0189" z3="1.4862"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.6196"
                        y3="-2.0818"
                        z3="-1.3351"/>
                  <atom elementType="S"
                        id="a6"
                        x3="1.6599"
                        y3="-2.1403"
                        z3="1.3122"/>
                  <atom elementType="S" id="a7" x3="0.0034" y3="3.6530" z3="0.0214"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.3225"
                        y3="-0.6394"
                        z3="0.2815"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.3043"
                        y3="-0.6204"
                        z3="-0.2965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6253"
                        y3="-1.8156"
                        z3="1.0994"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9774"
                        y3="0.5867"
                        z3="0.7460"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6619"
                        y3="-1.7775"
                        z3="-1.1205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9509"
                        y3="0.6262"
                        z3="-0.7175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4382"
                        y3="-0.6970"
                        z3="-0.8139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4204"
                        y3="-0.7190"
                        z3="0.7971"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0025"
                        y3="1.9770"
                        z3="0.0115"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.7112"
                        y3="-1.8946"
                        z3="1.2130"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.1710"
                        y3="-1.6728"
                        z3="2.0849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2631"
                        y3="-2.7538"
                        z3="0.6801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.0592"
                        y3="0.4197"
                        z3="0.7510"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7751"
                        y3="1.4691"
                        z3="0.1421"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6425"
                        y3="0.7871"
                        z3="1.7687"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7535"
                        y3="-1.8544"
                        z3="-1.1546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2799"
                        y3="-1.6097"
                        z3="-2.1325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2668"
                        y3="-2.7248"
                        z3="-0.7552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2986"
                        y3="0.5427"
                        z3="-1.7519"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8068"
                        y3="0.8086"
                        z3="-0.0613"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2596"
                        y3="1.4698"
                        z3="-0.6631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C7H12N2S7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.5432999999999</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/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32437.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=000226437.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 32 32 32 32 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 14 4 15 16 16 14 15 16 10 11 14 12 13 15 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.0602 1.7768 2.0607 1.7795 1.7609 1.7612 1.691 1.6923 1.676 1.4643 1.4656 1.409 1.4648 1.4661 1.4096 1.0947 1.0945 1.0896 1.0946 1.0882 1.0946 1.0948 1.0946 1.0895 1.0945 1.0938 1.092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 4 1 2 10 10 11 12 12 13 8 8 8 17 17 18 8 8 8 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 5 2 2 6 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">14 15 16 16 11 14 14 13 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 8 8 6 9 9 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">101.7551 101.7939 101.9819 101.7681 113.7387 122.0871 124.1286 113.7325 122.2927 123.9748 108.7275 108.1978 114.0769 109.1301 107.9114 108.7145 108.3866 114.797 108.2132 108.0569 109.0276 108.2489 108.4457 108.2868 114.1858 109.2636 108.1167 108.4649 110.2824 108.3386 111.3068 109.3373 107.8864 109.6726 117.2891 117.4669 125.2352 118.7256 116.045 125.2184 114.6628 122.7312 122.6059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">14 3 3 15 4 4 1 1 2 2 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 2 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 14 14 4 15 15 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">16 5 8 16 6 9 4 7 3 7 17 18 19 17 18 19 20 21 22 20 21 22 1 5 1 5 23 24 25 23 24 25 26 27 28 26 27 28 2 6 2 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-89.9992 -58.9731 120.0047 -90.001 -61.141 120.0021 90.1246 -90.0024 89.8777 -89.9955 51.0462 -67.3589 171.5216 -131.3176 110.2773 -10.8422 -58.3005 -179.1896 59.8023 124.1189 3.2298 -117.7783 -178.883 0.0048 -1.4971 177.3907 53.5199 -64.9374 174.1263 -126.3605 115.1821 -5.7542 19.5869 -100.0433 139.2958 -160.5349 79.8348 -40.8261 178.7779 0.005 -1.0902 -179.8631</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 11026 NPrTT= 49820 LenC2= 9099 LenP2D= 25315.</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= 240 RedAO= T EigKep= 4.14D-03 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 45 out of a maximum of 122</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="78">0.00038 0.00090 0.00252 0.00691 0.00793 0.00838 0.01020 0.01389 0.01626 0.01685 0.02133 0.04355 0.05110 0.06027 0.06684 0.06982 0.07281 0.07378 0.07480 0.07526 0.07577 0.07584 0.07629 0.09354 0.11639 0.12029 0.15319 0.15865 0.15987 0.16016 0.16026 0.16069 0.16124 0.16129 0.16157 0.16309 0.16519 0.17173 0.19055 0.20806 0.22663 0.23968 0.25066 0.25147 0.25567 0.26154 0.26548 0.27025 0.27548 0.28052 0.29529 0.31055 0.32299 0.34104 0.34165 0.34280 0.34291 0.34301 0.34322 0.34343 0.34432 0.34624 0.34853 0.34883 0.34958 0.35170 0.35595 0.36256 0.36711 0.36887 0.37217 0.38418 0.40748 0.42654 0.46215 0.49124 0.55188 1.16001</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.37502256D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122177 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000084 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="112">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="112">4.33452 3.56114 4.33329 3.56184 3.41083 3.40993 3.21335 3.21336 3.20306 2.79284 2.80494 2.59394 2.79265 2.80503 2.59367 2.08824 2.09214 2.07931 2.09136 2.09122 2.08148 2.08830 2.09215 2.07927 2.08142 2.09134 2.09124 1.80381 1.80238 1.83908 1.83837 2.03049 2.11419 2.13782 2.03058 2.11455 2.13752 1.91285 1.92674 1.90396 1.90234 1.91451 1.90339 1.94126 1.93392 1.89702 1.90874 1.89376 1.88788 1.91338 1.92607 1.90392 1.90228 1.91422 1.90393 1.89705 1.94106 1.93399 1.89333 1.88855 1.90862 2.14929 1.92140 2.21180 2.14879 1.92134 2.21240 2.20446 2.03878 2.03995 -2.15239 -0.03036 -3.13410 -2.15479 -0.02783 -3.13288 0.61864 -2.52331 0.61601 -2.52522 0.87636 -1.21919 2.97277 -2.22646 1.96117 -0.13006 -1.86045 2.29561 0.22340 1.24180 -0.88533 -2.95754 3.01385 -0.08820 -0.08655 3.09458 0.88694 -1.20845 2.98328 -2.22032 1.96748 -0.12397 0.20784 -1.87538 2.28092 -2.96859 1.23138 -0.89550 3.02139 -0.08199 -0.08372 3.09608</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="112">-0.00008 0.00005 0.00001 0.00004 -0.00002 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="112">-0.00022 0.00030 0.00010 0.00041 -0.00005 -0.00018 -0.00005 -0.00008 0.00007 -0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00010 0.00010 -0.00004 0.00055 0.00007 -0.00008 0.00002 -0.00003 -0.00007 0.00010 -0.00004 0.00010 -0.00001 0.00002 -0.00003 -0.00005 -0.00004 0.00004 0.00005 -0.00015 -0.00008 0.00020 -0.00006 0.00010 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00012 -0.00009 -0.00003 0.00002 0.00002 -0.00003 -0.00008 0.00011 0.00025 0.00006 -0.00031 0.00036 0.00056 0.00038 0.00094 0.00056 0.00044 0.00043 0.00010 -0.00101 -0.00068 -0.00076 -0.00082 -0.00082 -0.00130 -0.00137 -0.00136 -0.00175 -0.00155 -0.00185 -0.00120 -0.00100 -0.00130 0.00053 0.00033 -0.00005 -0.00024 -0.00043 -0.00043 -0.00048 -0.00042 -0.00041 -0.00047 0.00002 0.00004 0.00015 0.00000 0.00002 0.00013 -0.00020 -0.00033 -0.00018 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="112">-0.00020 0.00007 0.00002 0.00001 -0.00006 0.00015 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00011 -0.00004 -0.00006 0.00009 0.00000 0.00006 -0.00004 -0.00001 0.00002 -0.00003 0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00006 0.00001 0.00003 -0.00002 0.00005 -0.00009 0.00001 -0.00004 -0.00006 0.00010 0.00008 -0.00002 -0.00007 -0.00006 0.00016 -0.00010 -0.00016 -0.00014 -0.00024 0.00001 -0.00032 -0.00014 0.00018 0.00029 -0.00008 -0.00019 0.00066 0.00068 0.00066 0.00014 0.00015 0.00013 -0.00141 -0.00140 -0.00146 -0.00088 -0.00086 -0.00093 0.00060 0.00050 0.00004 -0.00006 0.00067 0.00068 0.00066 0.00110 0.00111 0.00108 0.00150 0.00141 0.00138 0.00107 0.00097 0.00095 -0.00029 -0.00010 0.00016 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="112">-0.00042 0.00036 0.00012 0.00042 -0.00011 -0.00003 -0.00003 -0.00005 0.00003 -0.00001 0.00003 -0.00009 0.00008 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00006 -0.00011 0.00064 0.00007 -0.00002 -0.00001 -0.00003 -0.00005 0.00007 0.00000 0.00005 -0.00002 0.00002 -0.00004 0.00000 -0.00009 0.00005 0.00004 -0.00015 -0.00010 0.00025 -0.00002 0.00006 -0.00004 -0.00004 -0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00004 0.00003 -0.00008 -0.00007 -0.00004 0.00012 0.00005 -0.00009 0.00004 0.00019 0.00022 -0.00041 0.00021 0.00042 0.00013 0.00095 0.00024 0.00030 0.00061 0.00039 -0.00109 -0.00087 -0.00009 -0.00014 -0.00016 -0.00116 -0.00121 -0.00123 -0.00316 -0.00295 -0.00331 -0.00208 -0.00186 -0.00222 0.00113 0.00083 -0.00001 -0.00031 0.00024 0.00026 0.00018 0.00068 0.00070 0.00062 0.00152 0.00144 0.00153 0.00107 0.00099 0.00108 -0.00049 -0.00043 -0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="112">4.33411 3.56151 4.33341 3.56226 3.41072 3.40990 3.21331 3.21330 3.20309 2.79282 2.80497 2.59385 2.79273 2.80502 2.59358 2.08824 2.09215 2.07931 2.09139 2.09121 2.08145 2.08832 2.09213 2.07927 2.08141 2.09136 2.09123 1.80380 1.80245 1.83898 1.83901 2.03055 2.11418 2.13781 2.03055 2.11450 2.13759 1.91284 1.92679 1.90394 1.90236 1.91447 1.90339 1.94118 1.93398 1.89706 1.90859 1.89366 1.88813 1.91336 1.92613 1.90387 1.90225 1.91420 1.90398 1.89703 1.94111 1.93397 1.89338 1.88858 1.90854 2.14921 1.92136 2.21192 2.14883 1.92125 2.21245 2.20465 2.03900 2.03954 -2.15218 -0.02994 -3.13397 -2.15384 -0.02759 -3.13258 0.61925 -2.52293 0.61492 -2.52609 0.87627 -1.21933 2.97261 -2.22762 1.95996 -0.13128 -1.86361 2.29266 0.22009 1.23972 -0.88719 -2.95976 3.01497 -0.08737 -0.08657 3.09427 0.88718 -1.20820 2.98346 -2.21964 1.96818 -0.12335 0.20935 -1.87393 2.28246 -2.96752 1.23238 -0.89442 3.02090 -0.08242 -0.08374 3.09612</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">0.000077 0.000017 0.003770 0.001222</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.285680e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 14 4 15 16 16 14 15 16 10 11 14 12 13 15 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.2937 1.8845 2.2931 1.8848 1.8049 1.8045 1.7004 1.7004 1.695 1.4779 1.4843 1.3727 1.4778 1.4844 1.3725 1.105 1.1071 1.1003 1.1067 1.1066 1.1015 1.1051 1.1071 1.1003 1.1014 1.1067 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 4 1 2 10 10 11 12 12 13 8 8 8 17 17 18 8 8 8 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 5 2 2 6 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">14 15 16 16 11 14 14 13 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 8 8 6 9 9 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">103.3506 103.269 105.3716 105.3308 116.3383 121.1344 122.4881 116.3437 121.1546 122.471 109.598 110.3942 109.0888 108.9963 109.6935 109.0561 111.2263 110.8057 108.6913 109.3627 108.5045 108.1676 109.6284 110.3554 109.0863 108.9929 109.6769 109.0869 108.6927 111.2147 110.8097 108.4801 108.2058 109.356 123.145 110.0878 126.7269 123.1164 110.0846 126.7614 126.3061 116.8133 116.8806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">14 3 3 15 4 4 1 1 2 2 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 2 3 3 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 14 14 4 15 15 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">16 5 8 16 6 9 4 7 3 7 17 18 19 17 18 19 20 21 22 20 21 22 1 5 1 5 23 24 25 23 24 25 26 27 28 26 27 28 2 6 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-123.3229 -1.7396 -179.5709 -123.4602 -1.5946 -179.5006 35.4455 -144.5753 35.2949 -144.6843 50.2119 -69.8544 170.327 -127.5668 112.3669 -7.4517 -106.596 131.5287 12.7996 71.1499 -50.7254 -169.4545 172.6806 -5.0538 -4.9592 177.3064 50.8178 -69.2393 170.9295 -127.2147 112.7283 -7.103 11.9081 -107.4512 130.6873 -170.0877 70.553 -51.3085 173.1131 -4.6976 -4.7969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.1359"
                                 y3="0.8112"
                                 z3="-1.7033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="2.1286" y3="0.7841" z3="1.7039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-0.1009"
                                 y3="1.0340"
                                 z3="-1.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a4" x3="0.0929" y3="1.0189" z3="1.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-1.6196"
                                 y3="-2.0818"
                                 z3="-1.3351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="1.6599"
                                 y3="-2.1403"
                                 z3="1.3122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a7" x3="0.0034" y3="3.6530" z3="0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.3225"
                                 y3="-0.6394"
                                 z3="0.2815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.3043"
                                 y3="-0.6204"
                                 z3="-0.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.6253"
                                 y3="-1.8156"
                                 z3="1.0994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.9774"
                                 y3="0.5867"
                                 z3="0.7460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6619"
                                 y3="-1.7775"
                                 z3="-1.1205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9509"
                                 y3="0.6262"
                                 z3="-0.7175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4382"
                                 y3="-0.6970"
                                 z3="-0.8139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4204"
                                 y3="-0.7190"
                                 z3="0.7971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0025"
                                 y3="1.9770"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.7112"
                                 y3="-1.8946"
                                 z3="1.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.1710"
                                 y3="-1.6728"
                                 z3="2.0849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2631"
                                 y3="-2.7538"
                                 z3="0.6801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.0592"
                                 y3="0.4197"
                                 z3="0.7510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7751"
                                 y3="1.4691"
                                 z3="0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6425"
                                 y3="0.7871"
                                 z3="1.7687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7535"
                                 y3="-1.8544"
                                 z3="-1.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2799"
                                 y3="-1.6097"
                                 z3="-2.1325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2668"
                                 y3="-2.7248"
                                 z3="-0.7552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2986"
                                 y3="0.5427"
                                 z3="-1.7519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.8068"
                                 y3="0.8086"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2596"
                                 y3="1.4698"
                                 z3="-0.6631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2S7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.5432999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.458544 0.000000 2.060152 3.888620 0.000000 3.896614 2.060728 2.964879 0.000000 2.961686 5.612300 3.468931 4.528436 0.000000 5.675622 2.987511 4.574936 3.530766 4.215061 0.000000 3.953103 3.946881 3.016816 3.015316 6.112459 6.162182 0.000000 2.729779 5.810685 4.031723 3.983242 2.755682 5.304654 5.436355 0.000000 5.798650 2.712285 3.964206 4.022240 5.240150 2.757184 5.409154 6.651986 0.000000 4.119893 6.342809 5.211071 4.691377 3.165515 5.299439 6.650950 1.464273 7.169128 0.000000 3.072555 6.183832 4.488673 4.159571 4.124450 6.287787 5.076811 1.465597 7.454331 2.453551 0.000000 6.376167 4.109749 4.710304 5.229962 5.294610 3.171381 6.646720 7.214064 1.464832 7.617919 8.211709 0.000000 6.168887 3.034615 4.141631 4.460344 6.224561 4.125759 5.028941 7.449973 1.466064 8.164700 8.062340 2.454323 0.000000 1.776819 5.421129 2.982084 3.826387 1.690984 4.837131 5.057829 1.408973 5.766271 2.514198 2.539746 6.202637 6.525393 0.000000 5.417876 1.779535 3.818395 2.985366 4.767085 1.692271 5.055490 5.766548 1.409596 6.151781 6.529878 2.517724 2.538899 5.118769 0.000000 2.975067 2.971332 1.760850 1.761192 4.571893 4.626830 1.676040 4.235664 4.216192 5.356493 4.274606 5.367078 4.240928 3.710013 3.708912 0.000000 4.739022 7.362016 6.086247 5.625166 4.010717 6.376608 7.377210 2.090863 8.255327 1.094680 2.629335 8.692971 9.225684 3.272476 7.239802 6.213272 0.000000 4.646735 5.853826 5.422726 4.272790 3.777635 4.914592 6.534447 2.084015 6.979120 1.094528 2.747412 7.548117 7.991264 3.145190 5.816521 5.259222 1.783710 0.000000 4.434005 6.529574 5.383286 5.113296 2.685835 5.001186 7.221565 2.152463 6.973943 1.089597 3.416652 7.221561 8.088231 2.672625 6.037903 5.784376 1.766126 1.774967 0.000000 3.836997 7.259840 5.468562 5.238673 4.737105 7.212132 6.051154 2.087642 8.492773 2.678436 1.094626 9.186282 9.131322 3.250473 7.565922 5.342496 2.385484 3.118196 3.647205 0.000000 2.554469 6.145089 4.036749 4.119552 4.408763 6.628433 4.365896 2.161030 7.394341 3.424634 1.088233 8.212402 7.819237 2.719049 6.603107 3.808875 3.652066 3.743120 4.287712 1.766610 0.000000 3.784866 5.771465 4.807075 3.753232 4.685754 6.074003 4.955706 2.085441 7.382692 2.687435 1.094639 8.263105 7.991671 3.212898 6.322270 4.213456 2.939802 2.524560 3.723838 1.782620 1.768766 0.000000 7.407451 4.692846 5.657649 6.078723 6.379710 3.967014 7.367352 8.292188 2.087887 8.676768 9.262822 1.094837 2.643596 7.292201 3.246786 6.217632 9.756418 8.563004 8.272903 10.251435 9.244680 9.274482 0.000000 5.947761 4.666234 4.342214 5.491948 4.986364 3.843422 6.562831 7.096518 2.085715 7.626884 8.110385 1.094635 2.729783 5.938720 3.180353 5.313690 8.667827 7.707435 7.213219 9.053929 8.026571 8.299616 1.785403 0.000000 6.526205 4.433402 5.097471 5.395628 4.962523 2.682892 7.206193 6.988742 2.154138 7.194945 8.105434 1.089461 3.420324 6.054952 2.673810 5.777809 8.259027 7.114643 6.685845 9.026561 8.245138 8.151193 1.768444 1.772167 0.000000 6.440283 4.087753 4.435668 5.329162 6.487435 4.852828 5.591717 7.975791 2.111782 8.745266 8.644861 2.487445 1.094464 6.913839 3.408361 4.864798 9.793240 8.684722 8.600049 9.687521 8.344464 8.689961 2.511929 2.411521 3.568554 0.000000 7.134231 3.207692 5.111482 4.965867 7.160698 4.526090 5.583019 8.264365 2.086832 8.906961 8.824009 3.020035 1.093816 7.437961 2.960628 4.949730 9.976144 8.626054 8.852325 9.907019 8.609683 8.645232 2.879186 3.531213 3.916378 1.785245 0.000000 5.534184 2.711464 3.483918 3.853672 6.072235 4.415164 3.979666 6.976033 2.122576 7.829566 7.425604 3.303940 1.092024 6.097761 2.761754 3.369515 8.852830 7.666815 7.885975 8.503224 7.080632 7.349743 3.677447 3.412165 4.195617 1.767631 1.786946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3381538 0.2178397 0.1786039</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.04582 -88.04563 -14.06991 -14.06810 -10.00560 -10.00133 -10.00095 -9.94520 -9.94422 -9.93647 -9.93577 -7.73520 -7.73485 -7.72937 -7.72924 -7.69943 -7.64796 -7.64791 -5.75956 -5.75922 -5.75394 -5.75379 -5.75278 -5.75243 -5.74754 -5.74743 -5.74271 -5.74238 -5.73595 -5.73583 -5.72095 -5.72084 -5.70774 -5.67111 -5.67101 -5.66523 -5.66521 -5.65834 -5.65824 -0.90212 -0.90145 -0.83448 -0.79519 -0.76184 -0.71643 -0.70241 -0.68305 -0.68165 -0.64196 -0.62732 -0.62693 -0.62537 -0.52651 -0.51046 -0.49042 -0.46736 -0.44700 -0.44517 -0.44395 -0.43462 -0.42666 -0.40777 -0.38862 -0.38547 -0.38096 -0.37791 -0.37077 -0.36761 -0.36200 -0.35719 -0.35539 -0.33235 -0.33190 -0.31410 -0.29542 -0.27705 -0.25937 -0.25317 -0.23790 -0.22315 -0.20510 -0.20387 -0.19201 -0.18097 -0.18037</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.16690 -0.11019 -0.07919 -0.04687 -0.03474 -0.01629 0.01195 0.01321 0.06150 0.06331 0.06402 0.06812 0.07444 0.08999 0.09396 0.10389 0.12319 0.12701 0.12848 0.13434 0.13931 0.15241 0.15561 0.16305 0.16797 0.17709 0.18998 0.19277 0.19747 0.20219 0.20432 0.22429 0.23301 0.24128 0.25786 0.26912 0.28835 0.29645 0.30782 0.31368 0.32320 0.33312 0.34169 0.34559 0.35315 0.36757 0.37475 0.38748 0.39239 0.40892 0.42649 0.43746 0.46033 0.47723 0.48799 0.49798 0.50144 0.50199 0.51192 0.52491 0.53320 0.53533 0.54972 0.55468 0.55881 0.57612 0.57954 0.59673 0.60185 0.60793 0.61519 0.63688 0.65000 0.66190 0.66813 0.67571 0.70469 0.72365 0.74222 0.76013 0.80673 0.82108 0.82721 0.84117 0.85630 0.87552 0.89097 0.90163 0.91561 0.93713 0.98990 1.00160 1.02136 1.04331 1.05636 1.06643 1.08353 1.10866 1.10911 1.11230 1.12600 1.12930 1.22628 1.25093 1.34163 1.36251 4.94588 4.95634 5.05992 5.06884 5.07026 5.08001 5.09938 5.10401 5.10712 5.11281 5.12484 5.14797 5.14943 5.16226 5.18469 5.19599 5.20088 5.20934 5.21693 5.31903 5.32648 7.14502 7.31702 7.33285 7.40352 7.44513 7.46887 7.48585 22.39574 22.39914 22.42905 22.51561 22.51700 22.55926 22.57306 31.43434 31.44052 191.34607 191.53801 191.55781 191.64911 191.70328 191.72634 191.74388</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4184.2375 -2753.6324 -1516.1215 9.2744 -390.5001 5.3325 -0.3257 -246.7330 1.0141 -1220.1574 -1047.9339 -731.7399 -1.3879 -118.9216 1.5595</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="S"
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                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="N"
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                                 y3="-0.882157"
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                           </atom>
                           <atom elementType="C"
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                                 y3="4.381756"
                                 z3="-0.010582">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.202819"
                                 y3="-0.687538"
                                 z3="1.253448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.451192"
                                 y3="-0.56033"
                                 z3="1.674289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.175483"
                                 y3="-2.154813"
                                 z3="1.312367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.899269"
                                 y3="-2.627629"
                                 z3="1.053168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.112847"
                                 y3="-2.807247"
                                 z3="0.912828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.814034"
                                 y3="-1.866515"
                                 z3="2.275333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.258937"
                                 y3="-2.083677"
                                 z3="-1.287511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.217361"
                                 y3="-0.570346"
                                 z3="-1.243562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.461569"
                                 y3="-0.527374"
                                 z3="-1.66377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2S7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.5432999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.702795 0.000000 2.293732 3.723156 0.000000 3.726376 2.293078 3.220355 0.000000 3.153854 3.915239 3.440504 5.230238 0.000000 3.920385 3.153762 5.230218 3.436789 5.642195 0.000000 4.767525 4.767231 2.981743 2.982409 6.197751 6.194088 0.000000 2.685575 4.522594 4.552261 5.655655 2.750862 4.473920 7.251031 0.000000 4.524883 2.685737 5.655737 4.550305 4.471033 2.751149 7.250590 3.815648 0.000000 4.113976 5.438507 5.765081 6.904554 3.157305 5.556336 8.539197 1.477905 4.275909 0.000000 2.867245 5.049411 5.102819 5.806490 4.121830 4.005878 7.533744 1.484309 4.125943 2.516726 0.000000 5.436658 4.114692 6.902085 5.763247 5.549373 3.158078 8.537522 4.269720 1.477807 4.488206 4.253093 0.000000 5.050934 2.866619 5.806606 5.101136 4.002199 4.121903 7.534399 4.125798 1.484356 4.259228 4.880845 2.516756 0.000000 1.884476 3.749395 3.287651 4.767818 1.700429 4.479872 6.076484 1.372656 3.900059 2.483185 2.505210 4.774962 4.015744 0.000000 3.753039 1.884843 4.767929 3.285557 4.478195 1.700435 6.075494 3.900996 1.372509 4.780804 4.016965 2.483219 2.504920 3.712468 0.000000 3.273202 3.271430 1.804932 1.804458 4.751463 4.748413 1.694985 5.633699 5.632768 6.918482 5.955952 6.916168 5.955713 4.492630 4.491343 0.000000 4.669053 6.454238 6.441628 7.766429 4.003157 6.279431 9.273228 2.121538 5.242265 1.105049 2.714111 5.274910 5.324056 3.240451 5.706999 7.692145 0.000000 4.726259 5.403321 6.402789 7.069605 3.785581 5.340683 9.017326 2.133137 3.738147 1.107115 2.873549 3.695656 3.730864 3.163518 4.506613 7.347729 1.800917 0.000000 4.390638 5.483970 5.654063 7.062144 2.581297 6.178802 8.491732 2.111525 4.638716 1.100323 3.436457 5.070338 4.278951 2.555097 5.173715 6.922346 1.803148 1.797741 0.000000 2.871774 5.753108 5.104505 6.180036 4.541078 4.682575 7.543798 2.148820 5.155639 3.170827 1.106699 5.329160 5.898314 2.917076 4.884540 6.086098 3.086775 3.752539 3.996266 0.000000 2.658852 4.416597 4.867269 5.006506 4.416791 2.944386 6.978017 2.143518 3.577487 3.325307 1.106624 3.752597 4.586462 2.780425 3.221098 5.398160 3.721578 3.470827 4.179691 1.805959 0.000000 3.961674 5.767790 6.178912 6.698597 4.855692 4.460842 8.588985 2.112887 4.344944 2.522448 1.101471 4.106361 5.114575 3.381276 4.502096 6.990232 2.486409 2.589248 3.598511 1.792146 1.788285 0.000000 6.454167 4.671301 7.766204 6.438903 6.277546 3.998990 9.272313 5.239870 2.121862 5.280194 5.319596 1.105082 2.718819 5.705061 3.238944 7.690624 6.075327 4.380584 5.759924 6.406212 4.856545 5.103317 0.000000 5.402433 4.724546 7.066835 6.401846 5.329867 3.792790 9.015759 3.731767 2.132565 3.693072 3.728370 1.107116 2.868182 4.499671 3.165324 7.345746 4.373925 2.794915 4.366970 4.820183 3.493245 3.376154 1.800905 0.000000 5.476424 4.392452 7.055883 5.652379 6.167870 2.580552 8.488288 4.624854 2.111394 5.062479 4.263387 1.100303 3.437129 5.161902 2.554897 6.917938 5.744843 4.364096 5.775422 5.253861 3.567783 4.114203 1.802974 1.798071 0.000000 5.776015 3.961819 6.704759 6.178322 4.465816 4.856820 8.592517 4.354133 2.112922 4.123153 5.122472 2.520752 1.101438 4.509751 3.381738 6.993439 5.118554 3.387905 4.141492 6.183564 4.985770 5.140867 2.486903 2.584293 3.597076 0.000000 5.748005 2.863293 6.170729 5.094454 4.672345 4.537433 7.535169 5.152223 2.148710 5.333790 5.895829 3.176860 1.106690 4.877679 2.912556 6.076468 6.409889 4.822871 5.267283 6.889667 5.505392 6.174632 3.099769 3.752696 4.003998 1.791837 0.000000 4.418110 2.664977 5.010872 4.873187 2.939075 4.419328 6.986158 3.571869 2.143619 3.749768 4.581688 3.320801 1.106636 3.217238 2.783564 5.404854 4.853382 3.484100 3.574296 5.503847 4.430339 4.973339 3.722875 3.458075 4.175411 1.788699 1.805887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3537151 0.2173812 0.1719987</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= 224 224 224 224 224 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 11026 NPrTT= 49820 LenC2= 9200 LenP2D= 25996.</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= 240 RedAO= T EigKep= 3.80D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 222 222 222 222 222 MxSgAt= 28 MxSgA2= 28.</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">-3168.49597200464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.44498885211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050983152528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3167.57584074674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.869148105368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.52946581613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.953625069389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.05127113395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.478194682182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.67748244125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.626211307305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.67466089034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002821550908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69271380124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018052910898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69664229451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003928493264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69792562044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001283325932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69796728912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041668684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69799653723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029248109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69802973770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033200471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69808433427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054596568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69810584191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021507644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69810839941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002557496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829624503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187845617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829615974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829124920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004910535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829679939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005550184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829697665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829698657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829698765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829698781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829698785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.69829698786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-3168.69829699</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.160750544262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.185155709995e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.352733309105e+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=425390586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194286 IEndB=      194286 NGot=   983040000 MDV=   564648055</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   564648055 LenY=   564590014</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=  28920 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">6.80817635e-04 4.10827408e-01 -2.78172442e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 16 16 16 16 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064232939 0.029706846 -0.021433611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063477358 0.026571967 0.019982267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069423735 -0.010051696 -0.037209147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069943524 -0.010457569 0.037518656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327635 -0.014432831 0.001139802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089085 -0.010988614 -0.001138256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012697 0.004813522 -0.000051603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021360071 0.002815385 -0.034322894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024629110 -0.005868659 0.021773379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052553 0.000842882 0.001233323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343196 -0.002293043 0.005641200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927011 -0.001393169 -0.000366573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029564 0.003113062 0.003433483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018418740 -0.032454762 0.037089758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022712453 -0.029728036 -0.037713734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007043 0.040102641 0.000337643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007693700 -0.000370119 0.002612933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804426 -0.001350136 0.008259685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006511286 -0.000908784 -0.007535449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008221319 0.000867779 0.001829238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004826471 0.001873464 -0.006449103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130633 0.003413439 0.008313018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007837629 -0.001487060 -0.002370831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001869916 -0.000636820 -0.007912559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006305908 -0.001416051 0.007465688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325393 -0.002699356 -0.003869030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008001126 0.007012636 0.001704777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580063 0.005403081 0.002037939</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069943524</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020296572</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">-3168.78219225041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220137927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009128862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220113479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220146015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220146298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220147717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220147742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220147753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78220147757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-3168.78220148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.159407613560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182661617781e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.340840383979e+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=425390586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194286 IEndB=      194286 NGot=   983040000 MDV=   564648055</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   564648055 LenY=   564590014</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=  28920 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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">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 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 V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-88.146381 -88.146294 -88.130494 -88.130468 -88.090662 -88.050041 -88.050035 -14.075548 -14.075546 -10.014132 -10.012462 -10.012446 -9.952620 -9.952566 -9.950888 -9.950883 -7.744855 -7.744752 -7.729619 -7.729586 -7.691625 -7.652014 -7.652007 -5.769225 -5.769132 -5.763100 -5.763003 -5.754135 -5.754031 -5.753904 -5.753870 -5.748158 -5.748126 -5.738549 -5.738526 -5.714224 -5.709455 -5.702463 -5.675676 -5.675671 -5.667927 -5.667913 -5.663250 -5.663249 -0.911950 -0.910677 -0.801084 -0.747262 -0.742154 -0.707493 -0.698142 -0.690672 -0.681516 -0.635235 -0.634490 -0.633393 -0.631846 -0.516121 -0.512905 -0.481070 -0.464632 -0.455105 -0.453220 -0.441870 -0.426691 -0.424820 -0.411902 -0.389647 -0.389268 -0.379810 -0.378954 -0.371347 -0.368137 -0.367662 -0.352810 -0.345986 -0.330137 -0.324154 -0.318712 -0.310692 -0.291889 -0.260615 -0.246553 -0.232208 -0.224584 -0.212272 -0.205067 -0.204234 -0.192896 -0.190530 -0.145169 -0.133320 -0.095320 -0.071438 -0.066181 -0.039888 -0.021874 -0.016905 0.034920 0.052872 0.057870 0.058782 0.064126 0.065692 0.085074 0.088336 0.098700 0.104593 0.120961 0.124622 0.128153 0.140308 0.153275 0.156127 0.157790 0.167465 0.172142 0.187332 0.197331 0.224836 0.225643 0.237117 0.245237 0.262613 0.273979 0.274168 0.287463 0.297165 0.299022 0.317591 0.319020 0.326914 0.343969 0.345837 0.350889 0.357938 0.374779 0.386776 0.396749 0.405126 0.430336 0.440519 0.460159 0.491410 0.493070 0.507536 0.511064 0.523120 0.524622 0.534814 0.536853 0.546507 0.552542 0.552820 0.581295 0.592049 0.596391 0.611271 0.623867 0.635719 0.647403 0.657263 0.661627 0.680291 0.705140 0.719643 0.721174 0.726433 0.759727 0.762396 0.797386 0.799005 0.814014 0.815347 0.836082 0.843902 0.856181 0.900048 0.901461 0.914001 0.984019 1.014180 1.014889 1.028533 1.068140 1.103084 1.105083 1.109150 1.124269 1.125182 1.172773 1.178315 1.221764 1.233663 1.371377 1.410524 5.037243 5.050492 5.058860 5.073339 5.077696 5.086996 5.093690 5.107796 5.115889 5.124578 5.135049 5.147819 5.165387 5.179249 5.188417 5.194831 5.196082 5.238256 5.246148 5.248297 5.274942 7.152776 7.306842 7.314130 7.358692 7.362918 7.455403 7.464290 22.375897 22.380796 22.399423 22.502797 22.516488 22.544134 22.547030 31.441669 31.448275 191.343964 191.539466 191.547669 191.579771 191.598470 191.698610 191.702818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">121.096247 121.096252 121.096205 121.096208 121.096272 121.096113 121.096114 22.047620 22.047644 15.956720 15.959007 15.959596 15.956982 15.956976 15.957264 15.957400 18.396005 18.396023 18.395123 18.395151 18.392482 18.391218 18.391222 17.455059 17.455080 17.464015 17.464032 17.476565 17.476575 17.453698 17.453702 17.462949 17.462988 17.476075 17.476103 17.452398 17.462878 17.471129 17.449969 17.449969 17.463751 17.463767 17.468834 17.468841 1.877643 1.893269 1.986547 2.054743 1.940349 2.045065 1.763678 1.697174 1.998112 2.432611 2.088410 2.323121 1.931516 1.694896 1.622151 2.064844 1.450015 1.687507 1.063693 1.070763 1.603027 1.579797 1.819769 1.019093 1.022139 1.633387 1.535692 1.835871 1.218580 1.159634 1.730682 2.014649 1.360519 1.555498 1.613846 2.004966 2.005969 1.842958 1.935432 1.931473 1.979919 2.018133 1.900637 1.845495 1.936872 1.955438 2.348414 2.633411 2.256513 1.945083 1.964828 2.537458 2.404691 2.469276 1.076288 1.889501 1.933297 1.735467 1.603827 2.324358 2.154251 1.158259 1.121485 1.195474 1.177468 1.360004 1.034128 1.349924 1.312998 1.258074 1.007642 1.650684 1.334584 1.547249 1.720338 1.508035 1.414781 1.703616 1.274177 1.550966 1.447714 1.740459 2.071630 1.851168 1.628586 1.777968 2.239061 1.795277 1.962228 2.029925 2.723690 2.134471 2.119957 1.777877 2.120134 2.866114 1.965804 2.464613 2.787370 2.567881 2.529693 3.017793 2.457482 2.584713 2.544830 2.783048 2.611615 2.720126 2.631547 2.795742 2.491720 2.641537 2.697468 2.662551 2.540195 2.659399 2.573147 2.634724 2.523765 2.529108 2.589731 2.786700 2.657713 2.553683 2.893427 2.923962 2.790398 3.085002 3.014437 2.934413 3.077506 3.497632 2.911068 3.153926 2.951915 3.142368 2.661820 2.802687 2.641170 2.587642 2.690521 2.773501 2.649582 2.671212 2.660792 2.790693 2.858700 2.704460 2.665612 2.894772 3.924571 3.953327 13.845871 13.859874 13.856302 13.839132 13.874215 13.846965 13.852420 13.864598 13.886410 13.852345 13.863103 13.917734 13.865687 13.859168 13.866444 13.910141 13.907262 13.908293 13.878509 13.848660 13.839033 29.556878 29.707367 29.707860 29.667561 29.707939 29.743041 29.724116 57.393627 57.393872 57.391016 57.391960 57.392603 57.395385 57.395798 80.070770 80.070239 494.888305 495.106924 495.138082 495.119519 495.138724 495.249719 495.258916</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.159407613560D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12916S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 06:20:51 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S S S S S S N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.146760 0.153237 0.256771 0.253278 0.119068 0.114736 0.294299 0.031226 0.042743 -0.595227 -0.604856 -0.622752 -0.615229 -0.552343 -0.551443 -0.905016 0.226056 0.251024 0.280731 0.237734 0.264764 0.245141 0.236068 0.252656 0.281579 0.241946 0.252950 0.264098</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.05004 -88.05004 -14.07555 -14.07555 -10.01413 -10.01246 -10.01245 -9.95262 -9.95257 -9.95089 -9.95088 -7.74486 -7.74475 -7.72962 -7.72959 -7.69163 -7.65201 -7.65201 -5.76922 -5.76913 -5.76310 -5.76300 -5.75414 -5.75403 -5.75390 -5.75387 -5.74816 -5.74813 -5.73855 -5.73853 -5.71422 -5.70946 -5.70246 -5.67568 -5.67567 -5.66793 -5.66791 -5.66325 -5.66325 -0.91195 -0.91068 -0.80108 -0.74726 -0.74215 -0.70749 -0.69814 -0.69067 -0.68152 -0.63523 -0.63449 -0.63339 -0.63185 -0.51612 -0.51290 -0.48107 -0.46463 -0.45511 -0.45322 -0.44187 -0.42669 -0.42482 -0.41190 -0.38965 -0.38927 -0.37981 -0.37895 -0.37135 -0.36814 -0.36766 -0.35281 -0.34599 -0.33014 -0.32415 -0.31871 -0.31069 -0.29189 -0.26061 -0.24655 -0.23221 -0.22458 -0.21227 -0.20507 -0.20423 -0.19290 -0.19053</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.14517 -0.13332 -0.09532 -0.07144 -0.06618 -0.03989 -0.02187 -0.01691 0.03492 0.05287 0.05787 0.05878 0.06413 0.06569 0.08507 0.08834 0.09870 0.10459 0.12096 0.12462 0.12815 0.14031 0.15327 0.15613 0.15779 0.16747 0.17214 0.18733 0.19733 0.22484 0.22564 0.23712 0.24524 0.26261 0.27398 0.27417 0.28746 0.29717 0.29902 0.31759 0.31902 0.32691 0.34397 0.34584 0.35089 0.35794 0.37478 0.38678 0.39675 0.40513 0.43034 0.44052 0.46016 0.49141 0.49307 0.50754 0.51106 0.52312 0.52462 0.53481 0.53685 0.54651 0.55254 0.55282 0.58129 0.59205 0.59639 0.61127 0.62387 0.63572 0.64740 0.65726 0.66163 0.68029 0.70514 0.71964 0.72117 0.72643 0.75973 0.76240 0.79739 0.79900 0.81401 0.81535 0.83608 0.84390 0.85618 0.90005 0.90146 0.91400 0.98402 1.01418 1.01489 1.02853 1.06814 1.10308 1.10508 1.10915 1.12427 1.12518 1.17277 1.17831 1.22176 1.23366 1.37138 1.41052 5.03724 5.05049 5.05886 5.07334 5.07770 5.08700 5.09369 5.10780 5.11589 5.12458 5.13505 5.14782 5.16539 5.17925 5.18842 5.19483 5.19608 5.23826 5.24615 5.24830 5.27494 7.15278 7.30684 7.31413 7.35869 7.36292 7.45540 7.46429 22.37590 22.38080 22.39942 22.50280 22.51649 22.54413 22.54703 31.44167 31.44827 191.34396 191.53947 191.54767 191.57977 191.59847 191.69861 191.70282</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   N  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">9   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">0.74119 1.22711 0.98055 1.00593 1.10561 0.89403 1.80840 1.78693 1.79548 0.21007 0.21309 0.21175 0.81687 0.53896 0.65106 0.91932 0.42146 0.60356 0.74119 1.22711 0.98056 1.00593 1.10567 0.89398 1.80825 1.78711 1.79545 0.21010 0.21306 0.21175 0.81478 0.54133 0.65083 0.91812 0.42437 0.60164 0.74124 1.22704 0.98128 1.00528 1.12596 0.85326 1.79951 1.79106 1.79913 0.21072 0.21223 0.21089 0.71230 0.59536 0.70190 0.58822 0.48520 0.65927 0.74124 1.22704 0.98128 1.00528 1.12596 0.85326 1.79889 1.79161 1.79921 0.21080 0.21215 0.21087 0.70438 0.60245 0.70305 0.57136 0.50107 0.65954 0.74104 1.22736 0.97755 1.00929 1.06603 0.87788 1.79846 1.80788 1.78947 0.21201 0.20999 0.21336 0.68230 0.81279 0.57259 0.75132 0.88672 0.31324 0.74104 1.22736 0.97755 1.00930 1.06602 0.87781 1.79847 1.80784 1.78950 0.21200 0.21000 0.21335 0.68249 0.81220 0.57296 0.75048 0.88673 0.31411 0.74110 1.22727 0.97832 1.00908 1.08757 0.89775 1.80784 1.79006 1.79614 0.20979 0.21276 0.21239 0.81478 0.58563 0.65085 0.84281 0.24098 0.67779 1.15922 0.83114 0.82823 0.64031 1.14756 0.95328 0.96189 0.37651 0.03730 0.04365 1.15922 0.83114 0.82823 0.64024 1.14544 0.95537 0.96205 0.37229 0.04087 0.04399 1.17427 0.81438 0.73621 0.70202 0.94959 0.80560 0.92987 0.20019 0.10472 0.19601 1.17425 0.81437 0.73295 0.72653 0.96141 0.96466 0.76620 0.21484 0.21086 0.06759 1.17427 0.81438 0.73619 0.70209 0.94965 0.80693 0.92855 0.20037 0.10538 0.19519 1.17425 0.81437 0.73293 0.72681 0.96162 0.96402 0.76670 0.21495 0.21062 0.06768 1.17466 0.81413 0.77342 0.62430 0.76090 0.81890 0.90384 0.27008 0.15831 0.15747 1.17466 0.81414 0.77342 0.62407 0.76190 0.81797 0.90374 0.26885 0.15949 0.15779 1.17475 0.81393 0.78305 0.74916 0.80633 0.91218 0.77922 0.27394 0.12864 0.32702 0.51033 0.24731 0.51057 0.26172 0.50222 0.22523 0.50674 0.23150 0.50094 0.21111 0.51172 0.25327 0.51028 0.24712 0.51059 0.26191 0.50221 0.22533 0.51173 0.25322 0.50671 0.23140 0.50092 0.21092</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S S S S S S N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.068591 0.068773 0.300154 0.300572 0.050725 0.050788 0.217071 0.020922 0.021158 -0.612859 -0.633670 -0.612992 -0.633946 -0.456010 -0.456036 -0.748225 0.242359 0.227704 0.272556 0.261766 0.287950 0.235003 0.242593 0.227497 0.272457 0.235051 0.261887 0.288160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.80077755e-02 -3.30934446e+00 1.12981164e-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">0.1474 -8.4115 0.0287</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4129</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.5834 -151.6889 -159.6347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1912 -8.2049 -0.2117</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3856 -0.7199 -8.6657 0.1912 -8.2049 -0.2117</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.0783 -707.8613 0.5833 4.3916 -242.3391 0.5108 4.2391 -218.1121 0.1795 -5.9049</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2273.7959 -7176.6918 -1785.1740 42.0136 -391.6081 46.9605 0.8485 -409.4085 -1.9960 -1529.3951 -678.8060 -1404.3486 -1.1100 -112.1392 12.8411</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">-3168.7822015</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.621E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.977936,-0.5352189,-6.4427171,0.1421705,-6.1001774,-0.1574246</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N2S7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0580078 -3.3093445 0.0112981</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.86653889"
                        y3="1.6516186"
                        z3="0.2585678">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012738 0.000093853 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018263 0.000005894 -0.000038275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009518 -0.000074322 0.000052747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027381 -0.000010082 0.000020381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005046 0.000008287 -0.000011575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004352 -0.000010910 0.000018267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019694 -0.000021078 0.000019881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018663 0.000065688 -0.000034129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001163 0.000037068 0.000018881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025956 -0.000007162 0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021741 -0.000026470 0.000018416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016891 -0.000004198 0.000013751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010342 -0.000004489 0.000009581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008628 -0.000090692 -0.000018698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008529 -0.000041874 -0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000088313 0.000052313 -0.000055340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001105 -0.000004559 -0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006860 -0.000000843 0.000002630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003258 0.000000758 0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004103 0.000005992 -0.000000960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002614 0.000007544 -0.000006734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010426 -0.000000201 -0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005700 -0.000001893 0.000005625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002377 -0.000003125 -0.000002351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002333 0.000007685 -0.000001504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002757 0.000002673 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001630 0.000006366 -0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001102 0.000007774 -0.000002142</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.79838289"
                        y3="1.71629663"
                        z3="-0.26570037"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.3750872"
                        y3="3.54049126"
                        z3="-0.94635582"/>
                  <atom elementType="S"
                        id="a4"
                        x3="1.24263366"
                        y3="3.59326435"
                        z3="0.92859485"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.11840241"
                        y3="0.53041102"
                        z3="-2.59274467"/>
                  <atom elementType="S"
                        id="a6"
                        x3="1.09694579"
                        y3="0.59157732"
                        z3="2.59597883"/>
                  <atom elementType="S"
                        id="a7"
                        x3="-0.11290628"
                        y3="6.07643618"
                        z3="-0.01540181"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.8500319"
                        y3="-0.95320693"
                        z3="-0.39482825"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.87939837"
                        y3="-0.88215695"
                        z3="0.40858411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86145493"
                        y3="-2.19886507"
                        z3="-1.19006966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19229239"
                        y3="-1.0868479"
                        z3="1.04328524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92950279"
                        y3="-2.12191641"
                        z3="1.21132883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22634198"
                        y3="-1.01358457"
                        z3="-1.02865954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58193422"
                        y3="0.25951912"
                        z3="-0.97929657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.56816526"
                        y3="0.32434585"
                        z3="0.98414213"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.08110947"
                        y3="4.38175627"
                        z3="-0.01058194"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.81045016"
                        y3="-2.73875528"
                        z3="-1.01959714"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.01736055"
                        y3="-2.85209814"
                        z3="-0.89596988"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76522516"
                        y3="-1.94581613"
                        z3="-2.25656709"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.20281945"
                        y3="-0.68753785"
                        z3="1.25344767"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.45119237"
                        y3="-0.56032983"
                        z3="1.67428897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.17548303"
                        y3="-2.15481333"
                        z3="1.31236734"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89926889"
                        y3="-2.62762902"
                        z3="1.05316824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.11284729"
                        y3="-2.80724695"
                        z3="0.91282819"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.81403393"
                        y3="-1.86651505"
                        z3="2.27533294"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.25893696"
                        y3="-2.0836772"
                        z3="-1.28751121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.21736125"
                        y3="-0.57034566"
                        z3="-1.24356168"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.46156936"
                        y3="-0.52737433"
                        z3="-1.66376951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.5432999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N2S7)]</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="-1.86654"
                        y3="1.65162"
                        z3="0.25857"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.79838"
                        y3="1.7163"
                        z3="-0.2657"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-1.37509"
                        y3="3.54049"
                        z3="-0.94636"/>
                  <atom elementType="S"
                        id="a4"
                        x3="1.24263"
                        y3="3.59326"
                        z3="0.9286"/>
                  <atom elementType="S"
                        id="a5"
                        x3="-1.1184"
                        y3="0.53041"
                        z3="-2.59275"/>
                  <atom elementType="S"
                        id="a6"
                        x3="1.09695"
                        y3="0.59158"
                        z3="2.59598"/>
                  <atom elementType="S"
                        id="a7"
                        x3="-0.11291"
                        y3="6.07644"
                        z3="-0.0154"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.85003"
                        y3="-0.95321"
                        z3="-0.39483"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.8794"
                        y3="-0.88216"
                        z3="0.40858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86146"
                        y3="-2.19887"
                        z3="-1.19007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19229"
                        y3="-1.08685"
                        z3="1.04329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9295"
                        y3="-2.12192"
                        z3="1.21133"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22634"
                        y3="-1.01358"
                        z3="-1.02866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58193"
                        y3="0.25952"
                        z3="-0.9793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.56817"
                        y3="0.32435"
                        z3="0.98414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.08111"
                        y3="4.38176"
                        z3="-0.01058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.81045"
                        y3="-2.73876"
                        z3="-1.0196"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.01736"
                        y3="-2.8521"
                        z3="-0.89597"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76523"
                        y3="-1.94582"
                        z3="-2.25657"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.20282"
                        y3="-0.68754"
                        z3="1.25345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.45119"
                        y3="-0.56033"
                        z3="1.67429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.17548"
                        y3="-2.15481"
                        z3="1.31237"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89927"
                        y3="-2.62763"
                        z3="1.05317"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.11285"
                        y3="-2.80725"
                        z3="0.91283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.81403"
                        y3="-1.86652"
                        z3="2.27533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.25894"
                        y3="-2.08368"
                        z3="-1.28751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.21736"
                        y3="-0.57035"
                        z3="-1.24356"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.46157"
                        y3="-0.52737"
                        z3="-1.66377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C7H12N2S7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.5432999999999</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/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1890.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=000226437-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 32 32 32 32 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000108 0.000040 0.094428 0.032581</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.279694e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2157.5859643184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.866539"
                                 y3="1.651619"
                                 z3="0.258568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.798383"
                                 y3="1.716297"
                                 z3="-0.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.375087"
                                 y3="3.540491"
                                 z3="-0.946356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="1.242634"
                                 y3="3.593264"
                                 z3="0.928595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-1.118402"
                                 y3="0.530411"
                                 z3="-2.592745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="1.096946"
                                 y3="0.591577"
                                 z3="2.595979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="-0.112906"
                                 y3="6.076436"
                                 z3="-0.015402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.850032"
                                 y3="-0.953207"
                                 z3="-0.394828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.879398"
                                 y3="-0.882157"
                                 z3="0.408584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.861455"
                                 y3="-2.198865"
                                 z3="-1.19007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.192292"
                                 y3="-1.086848"
                                 z3="1.043285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.929503"
                                 y3="-2.121916"
                                 z3="1.211329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.226342"
                                 y3="-1.013585"
                                 z3="-1.02866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.581934"
                                 y3="0.259519"
                                 z3="-0.979297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.568165"
                                 y3="0.324346"
                                 z3="0.984142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.081109"
                                 y3="4.381756"
                                 z3="-0.010582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.81045"
                                 y3="-2.738755"
                                 z3="-1.019597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.017361"
                                 y3="-2.852098"
                                 z3="-0.89597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.765225"
                                 y3="-1.945816"
                                 z3="-2.256567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.202819"
                                 y3="-0.687538"
                                 z3="1.253448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.451192"
                                 y3="-0.56033"
                                 z3="1.674289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.175483"
                                 y3="-2.154813"
                                 z3="1.312367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.899269"
                                 y3="-2.627629"
                                 z3="1.053168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.112847"
                                 y3="-2.807247"
                                 z3="0.912828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.814034"
                                 y3="-1.866515"
                                 z3="2.275333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.258937"
                                 y3="-2.083677"
                                 z3="-1.287511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.217361"
                                 y3="-0.570346"
                                 z3="-1.243562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.461569"
                                 y3="-0.527374"
                                 z3="-1.66377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2S7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.5432999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.702795 0.000000 2.293732 3.723156 0.000000 3.726376 2.293077 3.220355 0.000000 3.153855 3.915239 3.440504 5.230239 0.000000 3.920386 3.153762 5.230218 3.436789 5.642195 0.000000 4.767525 4.767231 2.981743 2.982409 6.197751 6.194088 0.000000 2.685576 4.522594 4.552261 5.655655 2.750862 4.473920 7.251031 0.000000 4.524883 2.685737 5.655736 4.550305 4.471032 2.751149 7.250590 3.815648 0.000000 4.113977 5.438508 5.765081 6.904554 3.157305 5.556336 8.539196 1.477905 4.275909 0.000000 2.867246 5.049411 5.102819 5.806489 4.121830 4.005878 7.533744 1.484308 4.125943 2.516726 0.000000 5.436658 4.114692 6.902085 5.763246 5.549373 3.158077 8.537522 4.269720 1.477807 4.488207 4.253093 0.000000 5.050935 2.866620 5.806606 5.101136 4.002199 4.121903 7.534399 4.125799 1.484356 4.259228 4.880845 2.516756 0.000000 1.884477 3.749395 3.287651 4.767818 1.700429 4.479873 6.076484 1.372656 3.900059 2.483185 2.505210 4.774962 4.015744 0.000000 3.753039 1.884843 4.767929 3.285556 4.478194 1.700435 6.075494 3.900996 1.372510 4.780804 4.016964 2.483219 2.504921 3.712468 0.000000 3.273202 3.271429 1.804932 1.804458 4.751463 4.748413 1.694985 5.633699 5.632767 6.918482 5.955952 6.916168 5.955713 4.492630 4.491342 0.000000 4.669053 6.454238 6.441627 7.766428 4.003157 6.279430 9.273227 2.121537 5.242264 1.105049 2.714111 5.274910 5.324056 3.240451 5.706998 7.692145 0.000000 4.726259 5.403322 6.402789 7.069604 3.785581 5.340683 9.017325 2.133137 3.738147 1.107115 2.873548 3.695657 3.730864 3.163518 4.506613 7.347729 1.800916 0.000000 4.390639 5.483970 5.654063 7.062144 2.581297 6.178802 8.491732 2.111525 4.638715 1.100323 3.436457 5.070338 4.278950 2.555096 5.173714 6.922345 1.803148 1.797741 0.000000 2.871774 5.753108 5.104505 6.180036 4.541079 4.682574 7.543798 2.148820 5.155638 3.170827 1.106699 5.329160 5.898314 2.917077 4.884539 6.086098 3.086775 3.752538 3.996266 0.000000 2.658853 4.416597 4.867269 5.006506 4.416791 2.944386 6.978017 2.143518 3.577487 3.325307 1.106624 3.752597 4.586462 2.780425 3.221098 5.398160 3.721578 3.470827 4.179691 1.805959 0.000000 3.961674 5.767790 6.178912 6.698596 4.855692 4.460842 8.588984 2.112887 4.344944 2.522448 1.101470 4.106361 5.114574 3.381275 4.502095 6.990231 2.486409 2.589248 3.598511 1.792146 1.788284 0.000000 6.454168 4.671301 7.766204 6.438903 6.277546 3.998990 9.272313 5.239870 2.121862 5.280194 5.319596 1.105082 2.718819 5.705061 3.238944 7.690624 6.075327 4.380584 5.759924 6.406211 4.856545 5.103317 0.000000 5.402433 4.724546 7.066835 6.401846 5.329866 3.792790 9.015759 3.731766 2.132565 3.693072 3.728369 1.107117 2.868182 4.499671 3.165324 7.345746 4.373925 2.794915 4.366970 4.820183 3.493244 3.376154 1.800906 0.000000 5.476425 4.392452 7.055883 5.652379 6.167870 2.580551 8.488288 4.624854 2.111394 5.062479 4.263387 1.100303 3.437129 5.161902 2.554897 6.917938 5.744843 4.364096 5.775422 5.253860 3.567783 4.114203 1.802974 1.798071 0.000000 5.776015 3.961819 6.704758 6.178322 4.465816 4.856820 8.592517 4.354133 2.112922 4.123153 5.122472 2.520752 1.101437 4.509751 3.381737 6.993439 5.118553 3.387906 4.141492 6.183563 4.985770 5.140866 2.486903 2.584292 3.597076 0.000000 5.748005 2.863293 6.170729 5.094454 4.672344 4.537433 7.535169 5.152223 2.148711 5.333789 5.895828 3.176860 1.106690 4.877678 2.912557 6.076468 6.409888 4.822871 5.267282 6.889666 5.505392 6.174632 3.099768 3.752695 4.003998 1.791837 0.000000 4.418110 2.664977 5.010871 4.873186 2.939074 4.419328 6.986157 3.571869 2.143619 3.749768 4.581687 3.320801 1.106636 3.217237 2.783564 5.404854 4.853381 3.484100 3.574295 5.503847 4.430339 4.973339 3.722876 3.458075 4.175412 1.788699 1.805887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N2S7</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="0.348903"
                                 y3="-1.394681"
                                 z3="-1.219399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.350313"
                                 y3="1.390796"
                                 z3="1.220234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.232357"
                                 y3="-1.609428"
                                 z3="0.071993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.233262"
                                 y3="1.60778"
                                 z3="-0.070357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a5"
                                 x3="-0.776892"
                                 y3="-2.342311"
                                 z3="1.570114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a6"
                                 x3="-0.770315"
                                 y3="2.346288"
                                 z3="-1.568573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a7"
                                 x3="4.742809"
                                 y3="-0.002237"
                                 z3="-0.00121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.253856"
                                 y3="-1.780238"
                                 z3="-0.681529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.251157"
                                 y3="1.783921"
                                 z3="0.680797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.496752"
                                 y3="-2.244259"
                                 z3="-0.030299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.385691"
                                 y3="-1.284389"
                                 z3="-2.07434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.493985"
                                 y3="2.243586"
                                 z3="0.026582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.384434"
                                 y3="1.288112"
                                 z3="2.073537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.044332"
                                 y3="-1.854639"
                                 z3="-0.036781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.041052"
                                 y3="1.857089"
                                 z3="0.037311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.047825"
                                 y3="-0.000826"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.020278"
                                 y3="-2.955184"
                                 z3="-0.694859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.16568"
                                 y3="-1.387312"
                                 z3="0.179174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.24228"
                                 y3="-2.741477"
                                 z3="0.917713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.969198"
                                 y3="-2.009767"
                                 z3="-2.799007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.874237"
                                 y3="-0.310485"
                                 z3="-2.19493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.454581"
                                 y3="-1.141021"
                                 z3="-2.298301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.016298"
                                 y3="2.961444"
                                 z3="0.684668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.163878"
                                 y3="1.385221"
                                 z3="-0.173821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.239741"
                                 y3="2.731684"
                                 z3="-0.926197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.454162"
                                 y3="1.156571"
                                 z3="2.300566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.958154"
                                 y3="2.008411"
                                 z3="2.797566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.882891"
                                 y3="0.308782"
                                 z3="2.191906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H12N2S7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.5432999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3537151 0.2173812 0.1719987</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= 11026 NPrTT= 49820 LenC2= 9200 LenP2D= 25996.</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= 240 RedAO= T EigKep= 3.80D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 223 223 223 223 223 MxSgAt= 28 MxSgA2= 28.</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">-3168.57584925828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.55091835530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024930902979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.36488965229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.186028703005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.56884422165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203954569352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.72527553443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156431312779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.76462878904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039353254613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78030069769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015671908648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78192682195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001626124265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78226044534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333623391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78233301976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072574418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78234525055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012230790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229043728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054813270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78226477554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025661742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229273012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027954586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229275737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229321510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229328796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229329389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229329435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3168.78229329437</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">-3168.78229329441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-3168.78229329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.159407377644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182661597487e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.340840339617e+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=425390974.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194674 IEndB=      194674 NGot=   939524096 MDV=   521131763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131763 LenY=   521073722</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=  28920 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523572 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=425204930.</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= 28920 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.55D-14 1.15D-09 XBig12= 1.60D+03 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.55D-14 1.15D-09 XBig12= 1.58D+03 8.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.55D-14 1.15D-09 XBig12= 1.10D+01 3.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.55D-14 1.15D-09 XBig12= 1.65D-02 2.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.55D-14 1.15D-09 XBig12= 1.58D-05 5.79D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.55D-14 1.15D-09 XBig12= 3.58D-09 7.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.15D-09 XBig12= 3.08D-13 4.64D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.55D-14 1.15D-09 XBig12= 1.75D-16 1.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 427 with 87 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 237.35 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">349.410 -0.065 180.200 -0.043 -14.029 182.429</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">905.135 -0.190 357.098 -0.192 -80.792 512.170</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">PT2022.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 06:33:34 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-88.14638 -88.14629 -88.13050 -88.13046 -88.09066 -88.05005 -88.05004 -14.07555 -14.07554 -10.01413 -10.01247 -10.01245 -9.95262 -9.95257 -9.95089 -9.95089 -7.74486 -7.74475 -7.72962 -7.72958 -7.69162 -7.65202 -7.65201 -5.76923 -5.76913 -5.76310 -5.76300 -5.75414 -5.75403 -5.75390 -5.75386 -5.74816 -5.74812 -5.73855 -5.73852 -5.71422 -5.70945 -5.70246 -5.67568 -5.67568 -5.66793 -5.66792 -5.66326 -5.66326 -0.91195 -0.91068 -0.80108 -0.74726 -0.74215 -0.70749 -0.69814 -0.69067 -0.68151 -0.63523 -0.63449 -0.63339 -0.63184 -0.51612 -0.51290 -0.48107 -0.46463 -0.45510 -0.45322 -0.44187 -0.42669 -0.42482 -0.41190 -0.38965 -0.38927 -0.37981 -0.37895 -0.37135 -0.36814 -0.36766 -0.35281 -0.34599 -0.33014 -0.32415 -0.31871 -0.31069 -0.29189 -0.26062 -0.24655 -0.23220 -0.22458 -0.21228 -0.20507 -0.20423 -0.19290 -0.19053</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.14517 -0.13331 -0.09532 -0.07144 -0.06617 -0.03989 -0.02188 -0.01690 0.03491 0.05287 0.05787 0.05878 0.06413 0.06569 0.08509 0.08833 0.09870 0.10458 0.12096 0.12462 0.12812 0.14031 0.15327 0.15610 0.15775 0.16747 0.17213 0.18732 0.19733 0.22482 0.22565 0.23711 0.24521 0.26260 0.27397 0.27417 0.28744 0.29720 0.29904 0.31760 0.31904 0.32695 0.34398 0.34582 0.35089 0.35792 0.37478 0.38681 0.39674 0.40514 0.43029 0.44049 0.46016 0.49144 0.49308 0.50755 0.51106 0.52314 0.52463 0.53481 0.53685 0.54650 0.55254 0.55284 0.58128 0.59205 0.59640 0.61128 0.62386 0.63573 0.64743 0.65730 0.66165 0.68031 0.70514 0.71964 0.72116 0.72643 0.75974 0.76242 0.79740 0.79905 0.81400 0.81534 0.83607 0.84389 0.85617 0.90003 0.90146 0.91399 0.98403 1.01418 1.01489 1.02854 1.06814 1.10309 1.10509 1.10915 1.12428 1.12519 1.17278 1.17832 1.22176 1.23367 1.37140 1.41053 5.03724 5.05049 5.05887 5.07333 5.07772 5.08700 5.09369 5.10779 5.11589 5.12458 5.13507 5.14782 5.16539 5.17926 5.18842 5.19483 5.19608 5.23825 5.24614 5.24829 5.27494 7.15278 7.30685 7.31414 7.35869 7.36293 7.45540 7.46429 22.37589 22.38080 22.39942 22.50280 22.51649 22.54413 22.54703 31.44167 31.44827 191.34397 191.53947 191.54767 191.57977 191.59847 191.69861 191.70282</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S S S S S S N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.068613 0.068758 0.300208 0.300582 0.050742 0.050797 0.217071 0.021088 0.021297 -0.613042 -0.633707 -0.613203 -0.634001 -0.456193 -0.456125 -0.748212 0.242382 0.227732 0.272620 0.261762 0.287974 0.235016 0.242621 0.227533 0.272535 0.235073 0.261888 0.288192</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S S S S S S S N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.068613 0.068758 0.300208 0.300582 0.050742 0.050797 0.217071 0.021088 0.021297 0.129691 0.151046 0.129485 0.151151 -0.456193 -0.456125 -0.748212</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.30963744e+00 4.28683942e-04 -1.52865287e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.49409754e+02 -6.49785933e-02 1.80199706e+02 -4.29481443e-02 -1.40285198e+01 1.82428554e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0030 -0.0029 -0.0011 4.1436 4.1644 8.6928 23.2508 39.9043 40.4799</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">22.8064 39.7680 40.4356 41.8886 47.2987 69.2592 77.1128 85.3840 91.9804 92.9928 98.6193 107.3809 120.1760 121.1375 144.9122 145.8505 197.5992 200.3707 246.1037 256.8318 262.1583 292.2019 301.6526 312.8800 369.9382 375.0821 403.2257 408.4565 424.5848 434.2102 440.3300 448.5469 523.8295 527.0905 533.1025 535.7232 811.3263 827.5395 832.4117 932.4775 933.9503 948.3758 1050.2639 1050.6216 1085.4210 1085.7604 1127.2786 1129.1334 1138.6838 1140.0356 1233.5946 1234.5298 1374.5961 1378.7660 1423.6994 1424.2262 1453.1292 1455.2790 1468.3931 1470.7773 1475.0757 1479.6148 1482.9066 1484.2703 1499.1913 1500.3974 2962.1972 2962.5163 2971.8157 2972.9855 3047.0781 3047.7579 3057.7927 3058.6077 3101.9278 3102.4046 3112.7096 3112.8405</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.0511 4.7303 10.1273 7.5319 10.6071 6.5012 1.6809 1.3207 5.3515 5.3582 1.8395 2.3791 14.1925 4.5940 1.4162 1.5591 6.9244 4.9697 2.7114 2.9670 8.2211 6.7970 8.5828 15.4950 6.4070 6.1356 3.9547 3.5020 28.3986 9.2213 11.8887 14.8748 8.8375 7.5567 4.7931 5.2783 13.3941 5.9217 5.8711 4.9076 5.4247 11.6821 1.5511 1.5423 1.2219 1.2217 1.4855 1.4655 1.7160 1.7236 3.9215 3.8895 2.1709 2.2265 1.1510 1.1665 1.1176 1.1261 1.0703 1.0731 1.0604 1.0458 1.0472 1.0699 1.4547 1.3811 1.0363 1.0360 1.0358 1.0360 1.1022 1.1024 1.1004 1.1004 1.0982 1.0982 1.0995 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0015 0.0044 0.0098 0.0078 0.0140 0.0184 0.0059 0.0057 0.0267 0.0273 0.0105 0.0162 0.1208 0.0397 0.0175 0.0195 0.1593 0.1176 0.0968 0.1153 0.3329 0.3419 0.4601 0.8937 0.5166 0.5086 0.3788 0.3442 3.0163 1.0243 1.3581 1.7633 1.4288 1.2369 0.8026 0.8925 5.1946 2.3893 2.3969 2.5142 2.7879 6.1906 1.0081 1.0030 0.8482 0.8486 1.1122 1.1009 1.3109 1.3198 3.5160 3.4926 2.4168 2.4938 1.3746 1.3941 1.3905 1.4051 1.3597 1.3677 1.3594 1.3490 1.3568 1.3887 1.9263 1.8319 5.3574 5.3571 5.3896 5.3953 6.0296 6.0331 6.0618 6.0654 6.2258 6.2274 6.2766 6.2767</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.3894 0.5464 1.3235 1.1150 0.0258 7.5429 0.1382 0.0703 0.0254 2.8036 1.1171 0.0143 2.7792 0.8876 0.9045 2.7850 1.6221 1.2429 15.0243 0.1994 6.4361 6.3521 0.6226 1.7456 8.8300 28.6039 2.3570 2.3457 1.2283 3.3181 13.2910 6.3289 0.4434 2.0169 0.6620 4.4910 107.2678 34.7468 20.7806 86.7328 65.3859 219.7501 1.0878 26.1808 0.9230 2.6834 9.3739 29.0651 76.1524 44.7063 32.6564 54.1947 88.5768 36.9140 20.1359 20.8145 11.2150 12.2613 57.6712 5.3166 16.9474 4.6516 1.9648 2.9168 187.9143 94.7795 39.2041 2.0143 2.5776 130.1522 16.3694 1.0097 61.2047 2.3447 8.0051 26.2839 0.4689 5.4386</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 16 16 16 16 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.04 0.03 0.00 -0.04 -0.03 0.00 0.01 -0.01 -0.07 0.01 0.01 0.07 0.09 -0.09 0.01 0.09 0.09 -0.01 0.00 0.00 0.00 -0.03 0.05 0.13 -0.03 -0.05 -0.13 0.01 0.03 0.17 -0.10 0.13 0.16 0.01 -0.03 -0.17 -0.10 -0.13 -0.16 0.01 -0.01 0.05 0.01 0.01 -0.06 -0.01 0.00 0.00 -0.06 0.10 0.15 0.04 0.02 0.30 0.06 -0.07 0.11 -0.17 0.16 0.10 -0.08 0.12 0.18 -0.11 0.17 0.24 -0.05 -0.10 -0.15 0.04 -0.02 -0.30 0.06 0.06 -0.11 -0.11 -0.18 -0.24 -0.17 -0.16 -0.10 -0.08 -0.12 -0.18 0.03 -0.03 0.03 0.04 0.05 -0.02 -0.01 0.01 0.09 0.00 0.00 -0.08 -0.05 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 0.16 0.00 0.01 -0.17 0.00 -0.04 0.23 -0.02 0.05 0.17 0.00 -0.03 -0.28 0.00 0.06 -0.17 0.00 -0.01 0.06 0.01 0.00 -0.06 0.00 0.01 0.00 0.00 -0.05 0.23 0.00 -0.01 0.27 -0.07 -0.09 0.26 0.01 0.03 0.15 0.00 0.09 0.14 0.01 0.06 0.21 -0.02 -0.07 -0.27 -0.03 0.02 -0.33 0.07 -0.09 -0.32 -0.03 0.07 -0.20 0.02 0.04 -0.15 -0.01 0.10 -0.15 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               </property>
               <property>
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                        id="a12"
                        x3="1.929503"
                        y3="-2.121916"
                        z3="1.211329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.226342"
                        y3="-1.013585"
                        z3="-1.02866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.581934"
                        y3="0.259519"
                        z3="-0.979297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.568165"
                        y3="0.324346"
                        z3="0.984142"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.081109"
                        y3="4.381756"
                        z3="-0.010582"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.81045"
                        y3="-2.738755"
                        z3="-1.019597"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.017361"
                        y3="-2.852098"
                        z3="-0.89597"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.765225"
                        y3="-1.945816"
                        z3="-2.256567"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.202819"
                        y3="-0.687538"
                        z3="1.253448"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.451192"
                        y3="-0.56033"
                        z3="1.674289"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.175483"
                        y3="-2.154813"
                        z3="1.312367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.899269"
                        y3="-2.627629"
                        z3="1.053168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.112847"
                        y3="-2.807247"
                        z3="0.912828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.814034"
                        y3="-1.866515"
                        z3="2.275333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.258937"
                        y3="-2.083677"
                        z3="-1.287511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.217361"
                        y3="-0.570346"
                        z3="-1.243562"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.461569"
                        y3="-0.527374"
                        z3="-1.66377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.5432999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2S7/c1-8(2)5(10)13-15-7(12)16-14-6(11)9(3)4/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,8,9,5,6,7,1,2,3,4/E:(1,2,3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:28SSSSS1S1S1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;;s8;s8;s9;s9;s1s5s8;s2s6s9;s3s4s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
