<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.3594"
                        y3="-1.8945"
                        z3="0.3931"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4918"
                        y3="-0.4882"
                        z3="-0.9748"/>
                  <atom elementType="O" id="a3" x3="1.6483" y3="2.1116" z3="1.3597"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8399"
                        y3="2.1481"
                        z3="-0.2467"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.3242"
                        y3="-2.5710"
                        z3="-0.5660"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.2753"
                        y3="-0.3344"
                        z3="-0.1418"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.1155"
                        y3="-2.0320"
                        z3="0.2610"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.3348"
                        y3="1.4634"
                        z3="-0.4193"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.6222"
                        y3="0.6569"
                        z3="-0.1483"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.1665"
                        y3="2.9062"
                        z3="-0.6170"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-5.7920"
                        y3="-1.0631"
                        z3="0.2985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1820"
                        y3="0.8730"
                        z3="0.9383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5318"
                        y3="0.3828"
                        z3="-0.3464"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6375"
                        y3="0.9637"
                        z3="0.5241"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7922"
                        y3="-0.2491"
                        z3="-0.3882"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2191"
                        y3="-1.5041"
                        z3="0.3603"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9865"
                        y3="0.1895"
                        z3="-0.1841"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.1441"
                        y3="-1.6721"
                        z3="0.1283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.8331"
                        y3="-0.8781"
                        z3="0.0685"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.1981"
                        y3="-0.6091"
                        z3="0.0819"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6782"
                        y3="1.6005"
                        z3="-0.3811"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0611"
                        y3="0.1449"
                        z3="1.7488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3187"
                        y3="1.2022"
                        z3="-1.0439"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3294"
                        y3="0.9925"
                        z3="1.3706"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4803"
                        y3="-0.0596"
                        z3="-1.2198"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4909"
                        y3="-1.7967"
                        z3="1.1231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1932"
                        y3="-1.3654"
                        z3="0.8384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.8072"
                        y3="2.7628"
                        z3="0.6553"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.7689"
                        y3="2.1513"
                        z3="-0.5345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9938"
                        y3="-2.3345"
                        z3="0.2222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4538"
                        y3="-2.6816"
                        z3="-0.9857"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5128"
                        y3="3.6557"
                        z3="-0.7971"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.1630"
                        y3="3.0739"
                        z3="-0.6017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.9464"
                        y3="-0.7275"
                        z3="-0.6514"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.5729"
                        y3="-1.6839"
                        z3="0.5061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 6 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.20979999999986</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/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/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-25437.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=000129862.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 20 13 15 12 28 14 29 16 31 13 17 18 18 19 17 21 20 21 21 32 33 34 35 13 14 22 23 15 24 16 25 26 27 19 30 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6591 1.76 1.4405 1.4465 1.413 0.9724 1.4276 0.9726 1.4168 0.9726 1.4612 1.3669 1.371 1.3167 1.3724 1.3414 1.3509 1.3548 1.3549 1.4138 1.0107 1.0106 1.0192 1.019 1.521 1.516 1.0962 1.097 1.5255 1.0937 1.5223 1.0959 1.0944 1.0939 1.3858 1.0815 1.3913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 13 12 14 16 13 13 17 18 17 20 21 21 32 1 1 34 3 3 3 13 13 14 2 2 2 6 6 12 4 4 4 12 12 15 2 2 2 14 14 16 5 5 5 15 15 26 6 6 8 6 6 7 7 7 17 1 1 9 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">20 15 28 29 31 17 18 18 19 21 21 32 33 33 34 35 35 13 14 22 14 22 22 6 12 23 12 23 23 12 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 8 19 19 7 30 30 17 20 20 9 19 19 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">101.1678 108.8001 108.0161 107.3339 107.5398 126.9666 126.0719 106.9615 104.8476 110.4641 117.5079 119.4195 119.4236 121.1569 110.4239 110.1713 105.9259 111.8971 113.0587 108.6668 101.4743 111.3022 110.3428 109.717 106.1669 107.682 114.049 106.7755 112.294 109.4682 108.8035 107.8408 102.3095 113.4217 114.8132 106.4258 108.3745 106.5787 112.9424 112.3347 109.8514 108.6711 107.681 108.3705 112.1178 111.1043 108.7699 127.5238 105.2504 127.2258 112.2159 122.6526 125.1307 110.7247 132.3918 116.8835 120.3937 120.5198 119.0865 128.8321 115.6235 115.5444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">20 20 11 11 15 15 15 13 13 13 28 28 28 29 29 29 31 31 31 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 32 32 33 33 1 3 3 3 14 14 14 22 22 22 3 3 3 13 13 13 22 22 22 4 4 4 12 12 12 24 24 24 2 2 2 14 14 14 25 25 25 6 6 8 8 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">11 11 20 20 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 34 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">34 35 9 19 6 12 23 14 16 25 13 14 22 12 15 24 15 26 27 2 12 23 2 12 23 8 19 8 19 7 30 7 30 6 30 17 20 6 19 9 10 1 19 8 10 8 9 8 9 35 2 6 23 2 6 23 2 6 23 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 5 26 27 5 26 27 5 26 27 7 20 7 20 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">66.0714 -177.2665 -0.0141 179.9984 -140.6087 -16.9242 103.5389 -7.4757 114.2698 -127.5509 -59.9746 53.8608 176.7225 -177.073 -66.0199 59.1012 -58.955 62.7034 -179.7986 -146.9648 94.0997 -30.5396 32.896 -86.0395 149.3212 -0.0722 179.9316 -179.9546 0.0492 -179.9227 0.3857 -0.0389 -179.7305 0.0105 179.693 0.0221 179.9787 179.9986 -0.006 0.0066 -179.9465 179.9952 -0.0172 0.0048 179.958 -0.0528 179.9876 -179.9941 0.0463 119.2684 155.0483 -84.0194 37.6192 34.2295 155.1618 -83.1996 -83.1504 37.7819 159.4205 -42.1425 -157.423 78.339 77.8574 -37.4231 -161.6611 -164.0685 80.651 -43.587 -87.1273 154.0791 29.15 28.6363 -90.1573 144.9136 151.9428 33.1491 -91.78 61.8738 -57.0335 -178.9822 179.5296 60.6223 -61.3264 -54.2031 -173.1104 64.9409 -0.0452 179.9907 179.9586 -0.0055 0.0505 -179.9371 -179.995 0.0175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10667 LenP2D= 33946.</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= 246 RedAO= T EigKep= 1.14D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 18 out of a maximum of 203</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="99">0.00367 0.00535 0.00650 0.00831 0.00929 0.01030 0.01132 0.01279 0.01431 0.01480 0.01506 0.01515 0.01669 0.02177 0.02190 0.02253 0.02300 0.02351 0.02390 0.03171 0.03190 0.03648 0.04099 0.04375 0.04806 0.04985 0.04996 0.05234 0.05598 0.05729 0.05872 0.06169 0.06523 0.07025 0.07979 0.08476 0.10079 0.11633 0.12254 0.13384 0.13950 0.14587 0.15848 0.15924 0.15990 0.15993 0.16094 0.16109 0.16442 0.17040 0.18379 0.19000 0.20137 0.22130 0.23726 0.24565 0.24804 0.25009 0.25020 0.25058 0.25265 0.26398 0.26770 0.28676 0.29465 0.29701 0.30078 0.30644 0.34013 0.34095 0.34141 0.34338 0.34414 0.34527 0.35629 0.35832 0.36767 0.37590 0.40972 0.41298 0.42401 0.43390 0.44320 0.44570 0.45118 0.45777 0.45864 0.45883 0.46344 0.49599 0.50490 0.51341 0.51936 0.52833 0.52877 0.52946 0.54398 0.56212 0.60224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.56732429D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00110202 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000992 0.00000989 0.00000989</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">3.36312 3.48895 2.80924 2.83475 2.72470 1.88303 2.78507 1.86597 2.75606 1.87755 2.73398 2.64618 2.67516 2.52941 2.66686 2.55691 2.59597 2.55610 2.61833 2.60012 1.91984 1.91910 1.94239 1.94231 2.94611 2.93443 2.08476 2.09069 2.91617 2.09209 2.90607 2.09040 2.10392 2.08672 2.70100 2.05468 2.67593 1.79057 1.89714 1.86197 1.93754 1.87441 2.18682 2.24161 1.85426 1.82275 1.95870 2.07228 2.08110 2.08069 2.12139 1.95661 1.95712 1.94977 1.98932 1.98044 1.85835 1.78015 1.92453 1.93214 1.90044 1.82555 1.92628 2.01337 1.87004 1.92791 1.80742 1.96809 1.93207 1.81829 1.96188 1.96737 1.85977 1.86241 1.87090 1.99119 1.95149 1.92086 1.93031 1.94031 1.84376 1.91774 1.93179 1.89867 2.23186 1.83798 2.21333 1.97618 2.13061 2.17598 1.93354 2.33494 2.01470 2.07308 2.11132 2.09878 2.20858 2.04691 2.02769 1.10264 -1.10705 0.00342 -3.13772 -2.58989 -0.42852 1.64522 0.04364 2.17751 -2.04818 -1.39824 0.62940 2.75920 3.00256 -1.32601 0.89624 -0.87083 1.26461 -2.96183 -2.05452 2.18336 0.02895 1.04853 -0.99677 3.13200 -0.02755 3.12048 -3.13770 0.01033 -3.11572 -0.00351 -0.00690 3.10532 0.00014 -3.11118 0.00671 -3.13872 -3.13479 -0.00096 0.00364 -3.13880 -3.14040 0.00074 -0.00368 3.13876 -0.00208 3.13875 -3.14071 0.00012 -2.21366 2.77695 -1.41922 0.70432 0.63555 2.72256 -1.43709 -1.41746 0.66955 2.79309 -0.68867 -2.75040 1.39734 1.45877 -0.60296 -2.73840 -2.77688 1.44457 -0.69087 -1.58856 2.64421 0.45032 0.35935 -1.69107 2.39823 2.49117 0.44076 -1.75313 0.95020 -1.19839 2.98747 2.99910 0.85051 -1.24682 -1.07416 3.06043 0.96311 -0.01088 3.13379 3.13707 -0.00145 0.00505 -3.13608 -3.14052 0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">-0.00019 0.00016 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00004 -0.00002 0.00002 0.00003 -0.00003 -0.00007 -0.00002 0.00002 -0.00007 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00005 0.00005 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00001 0.00012 0.00002 -0.00001 0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 0.00006 0.00000 0.00007 0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">-0.00015 0.00026 -0.00006 0.00021 -0.00006 -0.00002 0.00008 0.00000 -0.00005 -0.00002 0.00003 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00000 0.00010 0.00004 -0.00006 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00010 -0.00010 -0.00001 -0.00005 -0.00011 -0.00023 0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00006 0.00002 -0.00013 -0.00004 0.00003 0.00000 -0.00001 0.00008 -0.00006 0.00010 0.00003 -0.00004 -0.00002 0.00002 -0.00010 0.00002 -0.00006 -0.00009 0.00010 -0.00001 0.00004 -0.00008 -0.00006 -0.00002 0.00006 -0.00001 0.00010 -0.00002 0.00005 -0.00017 0.00008 0.00006 -0.00001 0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00008 0.00002 0.00000 -0.00002 -0.00018 0.00012 0.00006 0.00000 -0.00001 0.00001 -0.00096 -0.00109 -0.00041 -0.00078 -0.00020 -0.00014 -0.00027 0.00021 0.00020 0.00028 -0.00023 -0.00025 -0.00030 -0.00023 -0.00013 -0.00019 0.00016 0.00028 0.00019 -0.00018 -0.00028 -0.00016 0.00103 0.00093 0.00105 0.00030 0.00009 -0.00069 -0.00090 0.00008 -0.00091 0.00111 0.00012 -0.00080 0.00022 0.00018 0.00048 -0.00008 0.00017 -0.00013 -0.00042 -0.00001 0.00036 -0.00013 0.00016 0.00010 -0.00016 0.00042 0.00015 -0.00026 0.00002 0.00016 0.00011 0.00001 0.00016 0.00010 0.00005 0.00019 0.00014 0.00012 0.00014 0.00003 0.00008 0.00009 -0.00001 0.00015 0.00016 0.00005 -0.00025 -0.00016 -0.00033 -0.00019 -0.00010 -0.00027 -0.00012 -0.00002 -0.00020 0.00046 0.00036 0.00027 0.00035 0.00025 0.00017 0.00047 0.00036 0.00028 0.00047 0.00024 0.00026 0.00003 -0.00023 -0.00061 0.00007 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">0.00018 0.00015 0.00008 -0.00026 0.00000 0.00006 -0.00016 -0.00009 0.00020 0.00000 -0.00001 0.00013 -0.00004 -0.00008 -0.00002 0.00008 -0.00009 0.00005 0.00004 -0.00009 0.00002 0.00000 -0.00014 0.00000 0.00031 -0.00013 -0.00007 -0.00004 -0.00008 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00020 0.00002 0.00013 0.00017 0.00011 -0.00001 0.00018 -0.00013 -0.00010 0.00011 -0.00005 0.00005 -0.00006 0.00008 0.00001 0.00009 -0.00011 -0.00041 -0.00162 -0.00070 0.00009 0.00004 0.00006 -0.00004 -0.00017 0.00000 0.00003 -0.00006 -0.00003 -0.00013 0.00000 0.00020 -0.00020 0.00022 0.00003 0.00000 -0.00010 0.00002 0.00003 0.00011 0.00007 -0.00003 0.00002 -0.00018 -0.00008 0.00003 -0.00004 0.00013 -0.00004 -0.00001 -0.00017 0.00002 0.00015 -0.00002 0.00004 -0.00004 0.00000 0.00006 -0.00005 -0.00008 0.00015 -0.00008 -0.00004 0.00012 -0.00008 0.00146 0.00405 -0.00161 -0.00096 0.00072 0.00054 0.00072 -0.00063 -0.00058 -0.00070 0.00019 0.00024 0.00031 0.00085 0.00083 0.00106 0.00028 0.00041 0.00039 0.00088 0.00102 0.00085 -0.00044 -0.00030 -0.00047 -0.00098 -0.00148 0.00009 -0.00040 0.00169 0.00131 0.00057 0.00019 -0.00046 -0.00007 0.00019 -0.00051 -0.00089 -0.00030 -0.00011 0.00042 0.00001 -0.00064 0.00058 0.00005 -0.00045 0.00003 0.00025 0.00073 0.00307 -0.00015 -0.00024 -0.00018 -0.00023 -0.00032 -0.00025 -0.00013 -0.00022 -0.00016 -0.00014 -0.00030 -0.00027 -0.00003 -0.00019 -0.00016 -0.00025 -0.00041 -0.00038 0.00067 0.00053 0.00078 0.00054 0.00040 0.00065 0.00043 0.00029 0.00054 -0.00012 -0.00020 -0.00024 -0.00003 -0.00011 -0.00015 -0.00017 -0.00025 -0.00029 0.00015 0.00070 -0.00034 0.00022 0.00034 0.00100 -0.00038 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00003 0.00042 0.00002 -0.00005 -0.00006 0.00004 -0.00008 -0.00009 0.00015 -0.00002 0.00002 0.00007 -0.00004 -0.00012 -0.00003 0.00005 -0.00014 0.00008 0.00004 -0.00007 0.00002 0.00000 -0.00004 0.00004 0.00025 -0.00014 -0.00007 -0.00002 -0.00012 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00016 0.00001 0.00003 0.00007 0.00009 -0.00006 0.00008 -0.00036 -0.00006 0.00010 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00008 -0.00011 -0.00029 -0.00151 -0.00077 0.00005 0.00007 0.00006 -0.00005 -0.00009 -0.00006 0.00013 -0.00003 -0.00008 -0.00015 0.00003 0.00010 -0.00018 0.00016 -0.00005 0.00010 -0.00011 0.00006 -0.00005 0.00005 0.00005 0.00004 0.00000 -0.00008 -0.00010 0.00008 -0.00021 0.00021 0.00003 -0.00002 -0.00013 0.00001 0.00012 0.00002 0.00006 -0.00012 0.00001 0.00006 -0.00007 -0.00025 0.00027 -0.00001 -0.00004 0.00011 -0.00007 0.00049 0.00297 -0.00202 -0.00174 0.00052 0.00040 0.00046 -0.00042 -0.00038 -0.00042 -0.00003 -0.00001 0.00000 0.00061 0.00070 0.00087 0.00044 0.00069 0.00059 0.00070 0.00074 0.00069 0.00059 0.00063 0.00058 -0.00069 -0.00139 -0.00060 -0.00130 0.00178 0.00041 0.00168 0.00031 -0.00126 0.00015 0.00037 -0.00003 -0.00097 -0.00012 -0.00023 0.00000 0.00000 -0.00029 0.00045 0.00021 -0.00035 -0.00014 0.00067 0.00088 0.00287 -0.00013 -0.00007 -0.00007 -0.00022 -0.00016 -0.00016 -0.00008 -0.00003 -0.00002 -0.00001 -0.00016 -0.00024 0.00006 -0.00009 -0.00017 -0.00010 -0.00025 -0.00033 0.00042 0.00038 0.00045 0.00035 0.00030 0.00037 0.00031 0.00026 0.00034 0.00034 0.00016 0.00003 0.00032 0.00014 0.00002 0.00029 0.00011 -0.00001 0.00062 0.00094 -0.00008 0.00025 0.00011 0.00040 -0.00031 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">3.36314 3.48937 2.80926 2.83469 2.72464 1.88307 2.78499 1.86587 2.75621 1.87754 2.73400 2.64625 2.67511 2.52929 2.66683 2.55696 2.59583 2.55618 2.61837 2.60005 1.91986 1.91910 1.94235 1.94235 2.94636 2.93429 2.08469 2.09067 2.91605 2.09214 2.90611 2.09038 2.10390 2.08668 2.70084 2.05469 2.67596 1.79064 1.89723 1.86191 1.93762 1.87405 2.18677 2.24172 1.85421 1.82276 1.95868 2.07230 2.08113 2.08076 2.12129 1.95632 1.95561 1.94901 1.98937 1.98051 1.85841 1.78010 1.92444 1.93209 1.90057 1.82552 1.92621 2.01323 1.87006 1.92801 1.80725 1.96825 1.93202 1.81839 1.96177 1.96743 1.85972 1.86246 1.87095 1.99123 1.95149 1.92078 1.93021 1.94040 1.84355 1.91796 1.93181 1.89865 2.23174 1.83799 2.21344 1.97621 2.13066 2.17586 1.93356 2.33500 2.01462 2.07282 2.11159 2.09877 2.20854 2.04702 2.02763 1.10313 -1.10408 0.00140 -3.13946 -2.58937 -0.42812 1.64567 0.04322 2.17713 -2.04860 -1.39827 0.62938 2.75920 3.00317 -1.32531 0.89711 -0.87040 1.26530 -2.96124 -2.05382 2.18410 0.02964 1.04912 -0.99615 3.13258 -0.02824 3.11909 -3.13830 0.00903 -3.11395 -0.00310 -0.00522 3.10563 -0.00112 -3.11104 0.00709 -3.13875 -3.13577 -0.00108 0.00341 -3.13880 -3.14041 0.00045 -0.00323 3.13897 -0.00243 3.13861 -3.14004 0.00100 -2.21078 2.77682 -1.41930 0.70424 0.63533 2.72240 -1.43724 -1.41754 0.66953 2.79307 -0.68868 -2.75057 1.39710 1.45883 -0.60306 -2.73858 -2.77698 1.44432 -0.69120 -1.58813 2.64459 0.45077 0.35970 -1.69077 2.39860 2.49148 0.44102 -1.75280 0.95053 -1.19824 2.98750 2.99943 0.85065 -1.24680 -1.07387 3.06054 0.96309 -0.01026 3.13473 3.13699 -0.00121 0.00516 -3.13569 -3.14083 0.00151</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">0.000190 0.000031 0.005195 0.001102</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">-8.095499e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 20 13 15 12 28 14 29 16 31 13 17 18 18 19 17 21 20 21 21 32 33 34 35 13 14 22 23 15 24 16 25 26 27 19 30 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7797 1.8463 1.4866 1.5001 1.4419 0.9965 1.4738 0.9874 1.4584 0.9936 1.4468 1.4003 1.4156 1.3385 1.4112 1.3531 1.3737 1.3526 1.3856 1.3759 1.0159 1.0155 1.0279 1.0278 1.559 1.5528 1.1032 1.1063 1.5432 1.1071 1.5378 1.1062 1.1133 1.1042 1.4293 1.0873 1.416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 13 12 14 16 13 13 17 18 17 20 21 21 32 1 1 34 3 3 3 13 13 14 2 2 2 6 6 12 4 4 4 12 12 15 2 2 2 14 14 16 5 5 5 15 15 26 6 6 8 6 6 7 7 7 17 1 1 9 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">20 15 28 29 31 17 18 18 19 21 21 32 33 33 34 35 35 13 14 22 14 22 22 6 12 23 12 23 23 12 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 8 19 19 7 30 30 17 20 20 9 19 19 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">102.5921 108.6981 106.6829 111.0129 107.3959 125.2957 128.4349 106.2411 104.4358 112.2252 118.7328 119.2383 119.2146 121.5469 112.1055 112.1347 111.7138 113.9795 113.4708 106.4755 101.9952 110.2672 110.7037 108.8874 104.5964 110.368 115.3578 107.1451 110.4612 103.5576 112.7633 110.6995 104.1802 112.4074 112.7219 106.5571 106.708 107.1948 114.087 111.8119 110.057 110.5989 111.1719 105.6397 109.8785 110.6832 108.786 127.8763 105.3084 126.8142 113.227 122.0749 124.6746 110.7838 133.7823 115.4336 118.7786 120.97 120.2515 126.5424 117.2794 116.1782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">20 20 11 11 15 15 15 13 13 13 28 28 28 29 29 29 31 31 31 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 32 32 33 33 1 3 3 3 14 14 14 22 22 22 3 3 3 13 13 13 22 22 22 4 4 4 12 12 12 24 24 24 2 2 2 14 14 14 25 25 25 6 6 8 8 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 11 20 20 13 13 13 15 15 15 12 12 12 14 14 14 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 21 21 21 21 34 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">34 35 9 19 6 12 23 14 16 25 13 14 22 12 15 24 15 26 27 2 12 23 2 12 23 8 19 8 19 7 30 7 30 6 30 17 20 6 19 9 10 1 19 8 10 8 9 8 9 35 2 6 23 2 6 23 2 6 23 4 15 24 4 15 24 4 15 24 2 16 25 2 16 25 2 16 25 5 26 27 5 26 27 5 26 27 7 20 7 20 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">63.1768 -63.4293 0.1957 -179.7781 -148.3896 -24.5525 94.264 2.5006 124.7621 -117.3519 -80.1133 36.0617 158.0903 172.0339 -75.9749 51.3506 -49.895 72.4568 -169.7003 -117.7154 125.0976 1.6588 60.0761 -57.111 179.4502 -1.5787 178.7902 -179.777 0.592 -178.5179 -0.2012 -0.3952 177.9215 0.0079 -178.2577 0.3846 -179.8355 -179.6105 -0.055 0.2085 -179.8402 -179.9318 0.0422 -0.2107 179.8376 -0.1193 179.8371 -179.9494 0.0069 -126.8332 159.1076 -81.3155 40.3543 36.4144 155.9912 -82.3389 -81.2142 38.3627 160.0325 -39.4579 -157.5866 80.0617 83.5814 -34.5473 -156.899 -159.1037 82.7676 -39.5841 -91.0177 151.502 25.8014 20.5892 -96.8912 137.4083 142.7338 25.2534 -100.4471 54.4423 -68.6629 171.1692 171.8359 48.7306 -71.4373 -61.5449 175.3498 55.1819 -0.6231 179.5529 179.7407 -0.0833 0.2893 -179.6842 -179.9386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.3594"
                                 y3="-1.8945"
                                 z3="0.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4918"
                                 y3="-0.4882"
                                 z3="-0.9748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.6483" y3="2.1116" z3="1.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8399"
                                 y3="2.1481"
                                 z3="-0.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.3242"
                                 y3="-2.5710"
                                 z3="-0.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.2753"
                                 y3="-0.3344"
                                 z3="-0.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.1155"
                                 y3="-2.0320"
                                 z3="0.2610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.3348"
                                 y3="1.4634"
                                 z3="-0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.6222"
                                 y3="0.6569"
                                 z3="-0.1483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.1665"
                                 y3="2.9062"
                                 z3="-0.6170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.7920"
                                 y3="-1.0631"
                                 z3="0.2985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1820"
                                 y3="0.8730"
                                 z3="0.9383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5318"
                                 y3="0.3828"
                                 z3="-0.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6375"
                                 y3="0.9637"
                                 z3="0.5241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7922"
                                 y3="-0.2491"
                                 z3="-0.3882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2191"
                                 y3="-1.5041"
                                 z3="0.3603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.9865"
                                 y3="0.1895"
                                 z3="-0.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.1441"
                                 y3="-1.6721"
                                 z3="0.1283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.8331"
                                 y3="-0.8781"
                                 z3="0.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.1981"
                                 y3="-0.6091"
                                 z3="0.0819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6782"
                                 y3="1.6005"
                                 z3="-0.3811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.0611"
                                 y3="0.1449"
                                 z3="1.7488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3187"
                                 y3="1.2022"
                                 z3="-1.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3294"
                                 y3="0.9925"
                                 z3="1.3706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4803"
                                 y3="-0.0596"
                                 z3="-1.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4909"
                                 y3="-1.7967"
                                 z3="1.1231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1932"
                                 y3="-1.3654"
                                 z3="0.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.8072"
                                 y3="2.7628"
                                 z3="0.6553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.7689"
                                 y3="2.1513"
                                 z3="-0.5345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9938"
                                 y3="-2.3345"
                                 z3="0.2222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.4538"
                                 y3="-2.6816"
                                 z3="-0.9857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.5128"
                                 y3="3.6557"
                                 z3="-0.7971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.1630"
                                 y3="3.0739"
                                 z3="-0.6017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.9464"
                                 y3="-0.7275"
                                 z3="-0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.5729"
                                 y3="-1.6839"
                                 z3="0.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 6 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.20979999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.126554 0.000000 7.285301 3.594488 0.000000 9.164086 3.049193 2.717529 0.000000 8.762559 2.804080 5.726736 4.754619 0.000000 4.919398 2.372850 3.181595 4.345133 4.644988 0.000000 3.249499 4.113774 5.100505 6.502844 5.528543 2.231237 0.000000 4.591698 4.331304 3.533255 5.222655 6.951416 2.429303 3.567733 0.000000 2.710391 6.274978 5.671718 7.610276 8.587146 4.021595 3.698818 2.440509 0.000000 5.048765 6.608050 5.265077 7.057016 9.279704 4.751136 5.418792 2.340060 2.342369 0.000000 1.659071 8.400782 8.158611 10.167721 10.264435 6.126744 4.775963 5.173497 2.804650 4.846311 0.000000 7.123638 2.368289 1.412991 2.403900 4.325861 2.501986 4.446489 3.815696 5.908988 5.929529 8.230583 0.000000 6.359182 1.440530 2.431686 2.907499 4.070707 1.461174 3.634335 3.064377 5.165084 5.339925 7.492968 1.521023 0.000000 8.493343 2.380618 2.443935 1.427551 3.762177 3.665089 5.624451 5.085614 7.297225 7.167275 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4.691504 6.542443 8.152865 3.538964 4.006168 1.350918 1.354885 1.413838 4.153597 5.088381 4.382704 6.411939 6.729573 7.600063 2.211691 4.351411 2.657027 2.316678 0.000000 6.871673 2.829190 2.046878 3.340503 4.225640 2.644462 4.128345 4.239250 6.013404 6.367856 8.076745 1.096201 2.174079 2.157628 2.778257 3.050262 3.609149 3.098774 4.362881 5.568326 5.395944 0.000000 6.625356 2.058735 2.590934 2.808328 4.847521 2.064850 4.253016 2.738506 5.050935 4.816937 7.582590 2.186956 1.096966 2.809331 2.941839 4.208106 2.660595 3.318936 3.936867 4.994969 4.071014 3.077046 0.000000 9.207905 3.327183 2.905306 2.047115 4.055734 4.525897 6.326591 5.958914 8.102322 7.987573 10.383527 2.193739 3.338621 1.093671 2.218903 2.695530 5.596489 5.114698 6.570465 7.803148 7.248764 2.450846 3.864984 0.000000 9.171074 2.048867 4.403198 2.496192 2.599798 4.349669 6.115236 6.064299 8.204389 8.223922 10.432277 3.287753 3.106799 2.190580 1.095879 2.156739 5.569616 4.818730 6.495281 7.807317 7.396180 3.834962 3.408635 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5765447 0.1513427 0.1258451</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">0.74105 1.22734 0.97766 1.00707 1.10435 0.78673 1.78788 1.79802 1.81098 0.21244 0.21034 0.20857 0.56977 0.70522 0.86555 0.16836 0.48546 0.87774 1.13230 0.85938 0.93937 0.91311 0.96666 1.22447 1.25291 0.16407 0.41041 0.40626 1.13226 0.85951 0.94339 0.90259 1.30120 0.98431 1.18708 0.48852 0.21141 0.38927 1.13224 0.85956 0.93666 0.91137 1.08923 1.14415 1.24225 0.31456 0.39099 0.42945 1.13227 0.85955 0.94328 0.89010 1.13320 1.17437 1.16454 0.34439 0.40607 0.36787 1.15912 0.83096 0.83096 0.68298 0.98591 1.00616 1.14025 0.07349 0.03733 0.40205 1.15971 0.83033 0.88388 0.73992 0.94539 1.10742 0.89249 -0.06330 0.24136 0.28360 1.15961 0.83044 0.87751 0.71424 0.99567 1.03660 0.94619 0.04266 0.14207 0.30050 1.15959 0.83048 0.87291 0.71868 1.13287 0.92141 0.92319 0.25340 -0.09987 0.29204 1.15908 0.83137 0.82043 0.73082 0.99193 0.95462 1.19848 0.17244 0.20530 0.54181 1.15938 0.83094 0.84940 0.87720 0.90372 1.09616 1.08278 0.20063 0.40775 0.39850 1.17432 0.81399 0.74565 0.52287 0.86706 0.81843 0.92013 0.02878 0.12076 0.16664 1.17440 0.81401 0.75505 0.55353 0.77238 0.86537 0.91985 -0.01171 0.14890 0.11515 1.17432 0.81404 0.74373 0.55302 0.93968 0.77514 0.88472 0.19560 0.02496 0.09130 1.17438 0.81394 0.74960 0.52483 0.76966 0.91373 0.89999 0.03067 0.07492 0.16892 1.17432 0.81419 0.74636 0.58712 0.97436 0.80257 0.85129 0.25380 0.07330 0.08301 1.17418 0.81397 0.77263 0.19431 0.85925 0.93074 0.85215 -0.00077 0.02409 0.19766 1.17430 0.81414 0.77533 0.42825 0.94229 0.83603 0.83384 0.12313 0.12823 0.21045 1.17409 0.81391 0.75517 0.30588 0.93030 0.87262 0.89496 -0.21119 0.17057 0.22054 1.17431 0.81390 0.74860 0.69727 0.92905 0.87778 0.80142 0.12589 -0.01591 0.24292 1.17439 0.81428 0.78132 0.24415 0.88269 0.85758 0.80182 0.27816 0.06019 0.18618 0.51839 0.18688 0.51570 0.19434 0.52142 0.22479 0.51809 0.21558 0.52168 0.27897 0.51934 0.25216 0.48758 0.14865 0.49252 0.14570 0.51600 0.21617 0.49201 0.14915 0.49362 0.18732 0.49274 0.18401 0.50022 0.17766 0.49925 0.18790</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1406 2.5690 -1.4707</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2800 -131.5571 -134.0200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.2075 13.2135 -7.0253</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.0057 -11.2714 -13.7343 11.2075 13.2135 -7.0253</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.5453 112.9810 -13.3510 -34.8304 51.8506 -30.3995 33.6046 3.3073 -23.1588 -12.0271</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6389.1974 -1914.1470 -391.9685 706.2086 345.7082 -225.4537 -26.0772 22.0841 16.3099 -1606.0219 -1415.4375 -420.3423 -113.6696 23.4372 -62.4931</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.581162"
                                 y3="-1.910123"
                                 z3="0.632992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.309871"
                                 y3="-0.388098"
                                 z3="-0.878325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.949126"
                                 y3="1.817652"
                                 z3="2.071156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.779679"
                                 y3="2.272071"
                                 z3="0.218559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.183196"
                                 y3="-2.400482"
                                 z3="-1.377423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.233653"
                                 y3="-0.296505"
                                 z3="0.294883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.207211"
                                 y3="-1.962595"
                                 z3="0.956858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.399719"
                                 y3="1.306276"
                                 z3="-0.643895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.713587"
                                 y3="0.47996"
                                 z3="-0.452235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.227204"
                                 y3="2.556636"
                                 z3="-1.424802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.098674"
                                 y3="-1.139004"
                                 z3="0.113561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.360438"
                                 y3="0.685339"
                                 z3="1.278929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.460826"
                                 y3="0.42357"
                                 z3="0.032858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.762476"
                                 y3="0.858197"
                                 z3="0.634178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.750878"
                                 y3="-0.115879"
                                 z3="-0.562659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.404237"
                                 y3="-1.477001"
                                 z3="-0.27045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.051202"
                                 y3="0.143392"
                                 z3="-0.046397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.070925"
                                 y3="-1.570926"
                                 z3="0.889343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.932259"
                                 y3="-0.898376"
                                 z3="0.379492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.308736"
                                 y3="-0.665621"
                                 z3="0.142199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.757765"
                                 y3="1.41262"
                                 z3="-0.821459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.345553"
                                 y3="-0.189028"
                                 z3="1.951483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.181606"
                                 y3="1.378951"
                                 z3="-0.450136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.583419"
                                 y3="0.649883"
                                 z3="1.347127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.203548"
                                 y3="0.336313"
                                 z3="-1.46503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.006812"
                                 y3="-1.890635"
                                 z3="0.683754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.500155"
                                 y3="-1.373003"
                                 z3="-0.183834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.294265"
                                 y3="2.630388"
                                 z3="1.609345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.677304"
                                 y3="2.537917"
                                 z3="-0.095458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.918356"
                                 y3="-2.164906"
                                 z3="1.22289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.212517"
                                 y3="-2.38393"
                                 z3="-1.588767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.566588"
                                 y3="3.27292"
                                 z3="-1.712281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.226328"
                                 y3="2.666261"
                                 z3="-1.569926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.13587"
                                 y3="-1.005559"
                                 z3="-0.904929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.280434"
                                 y3="-0.262575"
                                 z3="0.618797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 6 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.20979999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.217131 0.000000 7.655670 3.700663 0.000000 9.357680 3.231097 2.643774 0.000000 9.005343 2.794304 5.888668 4.954062 0.000000 5.089256 2.386522 3.250792 4.379236 4.777260 0.000000 3.389866 4.268114 5.049197 6.583810 5.890424 2.300034 0.000000 4.700771 4.084962 4.341402 5.338797 6.741443 2.473482 3.644857 0.000000 2.764580 6.100583 6.342179 7.733735 8.456482 4.091672 3.772736 2.464450 0.000000 5.100946 6.295180 6.289850 7.202641 8.915677 4.803671 5.493280 2.347960 2.344149 0.000000 1.779684 8.500077 8.794377 10.451235 10.465716 6.390700 5.031487 5.351010 2.937654 4.926423 0.000000 7.439051 2.410098 1.441851 2.378308 4.461047 2.540783 4.454594 4.268676 6.319247 6.483337 8.731717 0.000000 6.504760 1.486586 2.517252 2.971282 4.168389 1.446761 3.696753 3.069182 5.197407 5.352790 7.719727 1.559012 0.000000 8.790899 2.439463 2.504735 1.473796 3.852601 3.728411 5.723529 5.336900 7.564051 7.481960 10.074827 1.552834 2.418280 0.000000 8.606497 1.500083 3.731197 2.512655 2.463767 3.624758 5.504719 5.343947 7.489022 7.521918 9.925609 2.442687 2.426929 1.543171 0.000000 9.041084 2.437538 4.729209 3.832067 1.458446 4.371148 5.764584 6.447634 8.352353 8.708711 10.515362 3.354609 3.516793 2.585219 1.537828 0.000000 4.139941 3.503055 4.035981 5.285725 5.970079 1.400297 2.337956 1.353059 2.714088 3.529693 5.210288 3.699930 2.528846 4.913820 4.836705 5.695409 0.000000 4.671476 3.088140 4.050528 5.382697 4.768350 1.415631 1.338505 3.576577 4.508713 5.767988 6.233165 3.237959 2.577481 4.426431 4.215154 4.486817 2.252479 0.000000 2.846855 4.454004 5.030276 6.534820 6.537726 2.249574 1.411243 2.488254 2.400981 4.107245 4.181822 4.663088 3.657967 5.964932 5.813604 6.395968 1.429309 2.173711 0.000000 1.846275 5.717275 6.126388 7.673428 7.838880 3.564839 2.600426 2.854938 1.352632 3.584003 2.829958 5.937742 4.893569 7.250249 7.115981 7.766503 2.405521 3.577696 1.416041 0.000000 4.059658 5.378360 5.539503 6.675214 7.938878 3.621589 4.118095 1.373728 1.385560 1.375924 4.306590 5.580016 4.416400 6.703716 6.690719 7.742596 2.263630 4.453075 2.732114 2.356118 0.000000 7.258097 2.837026 2.048960 3.334179 4.398759 2.686261 4.093525 4.795725 6.552753 7.070614 8.693985 1.103208 2.199804 2.199919 2.881180 3.291510 3.954740 2.865609 4.612375 5.955807 6.024810 0.000000 6.723144 2.139811 2.671789 2.827508 4.914623 2.064175 4.341890 2.589606 4.977057 4.666318 7.724009 2.204634 1.106345 2.847422 2.974616 4.309768 2.583610 3.424849 3.945967 4.969336 3.956976 3.095336 0.000000 9.542179 3.346500 2.971095 2.133344 4.109510 4.574203 6.364648 6.339792 8.491577 8.504418 10.900867 2.224309 3.395454 1.107085 2.219639 2.678114 5.826439 5.050164 6.766645 8.091262 7.692693 2.465170 3.915869 0.000000 9.306950 2.110689 4.447628 2.600248 2.738273 4.388373 6.358210 5.745580 7.982945 7.755484 10.526362 3.323881 3.126309 2.207619 1.106192 2.180689 5.446296 5.124374 6.524941 7.747353 7.073366 3.924371 3.353989 2.854970 0.000000 8.588147 2.752693 4.462101 4.194772 2.130611 4.114511 5.221667 6.419772 8.155658 8.749584 10.149430 3.114550 3.501608 2.760115 2.183760 1.113348 5.500354 3.954199 6.029073 7.437149 7.677022 2.694882 4.467404 2.688265 3.100851 0.000000 10.128606 3.410318 5.279684 4.050743 2.052985 5.396671 6.829169 7.416094 9.402050 9.651365 11.605000 4.029177 4.426151 2.943964 2.187199 1.104244 6.725966 5.537817 7.468827 8.843260 8.738392 3.989096 5.127771 2.697464 2.498882 1.802976 0.000000 8.297048 3.911522 0.996459 2.066188 6.148048 3.813218 5.812191 4.525028 6.705873 6.300643 9.321325 1.974023 2.837247 2.499451 3.792269 4.985604 4.485396 4.807564 5.641649 6.664068 5.737140 2.840562 2.654348 3.038319 4.284848 4.922315 5.433264 0.000000 10.297325 3.844371 3.557521 0.987426 5.125950 5.285106 7.482613 6.224784 8.646937 8.015532 11.387938 3.269381 3.851319 2.047129 2.849417 4.027996 6.209021 6.250692 7.464584 8.607902 7.554709 4.130770 3.699852 2.377927 2.635760 4.546296 3.997523 2.931515 0.000000 5.536930 3.083580 4.200334 5.374254 4.180467 2.195663 2.151683 4.572468 5.590729 6.818277 7.177868 3.194782 2.900114 4.192225 3.925541 3.854172 3.289147 1.087292 3.231319 4.613464 5.521949 2.543979 3.927752 4.622895 4.926814 3.147134 4.857866 5.003729 6.163138 0.000000 8.118013 2.302790 5.713534 5.026573 0.993559 4.096231 5.117785 5.981899 7.580533 8.118256 9.547043 4.286039 3.685125 3.969298 2.546916 1.995163 5.190911 4.083087 5.705228 6.962440 7.116658 4.254714 4.424969 4.438791 2.897788 2.457356 2.868640 6.017847 5.347911 3.635459 0.000000 6.035126 6.154541 6.068267 6.708572 8.823786 4.960932 6.031818 2.524028 3.271689 1.015934 5.939226 6.318108 5.233007 7.168947 7.260575 8.557629 3.855582 6.098177 4.709309 4.416105 2.071432 7.038279 4.385097 8.207490 7.383734 8.695566 9.433614 5.922324 7.458439 7.094364 8.087846 0.000000 5.091370 7.247711 7.218992 8.212808 9.819829 5.669826 6.076678 3.270598 2.508396 1.015542 4.562877 7.444831 6.319992 8.482226 8.508272 9.661361 4.332140 6.516759 4.665793 3.856785 2.070868 7.983897 5.670700 9.496663 8.746569 9.676207 10.622682 7.254459 9.025807 7.589978 8.991173 1.772861 0.000000 2.366548 8.468323 9.066132 10.503485 10.423636 6.520209 5.354796 5.276726 2.877352 4.628156 1.027868 8.933959 7.786632 10.189195 9.932595 10.569705 5.283087 6.485627 4.396768 3.033928 4.155255 8.986676 7.709615 11.077698 10.441164 10.304430 11.664135 9.518868 11.407725 7.458807 9.474168 5.630007 4.191758 0.000000 2.366884 8.720692 8.611756 10.382220 10.864764 6.522224 5.361152 5.279874 2.878745 4.631032 1.027827 8.717740 7.793666 10.105267 10.101711 10.790170 5.286981 6.490358 4.400925 3.036541 4.158102 8.728637 7.714873 10.926406 10.705834 10.415481 11.859997 9.103619 11.332473 7.470366 9.974447 5.632611 4.193798 1.701372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5469113 0.1381854 0.1234478</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= 232 232 232 232 233 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10563 LenP2D= 33381.</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= 246 RedAO= T EigKep= 1.24D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 235 235 235 MxSgAt= 35 MxSgA2= 35.</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">-1415.14397415480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.13323648548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010737669319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.46091841780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327681932319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.47748248147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016564063671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51013945053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032656969061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51270819017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002568739640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51306968132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361491146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51310723127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037549948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51311345916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006227889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302683856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086620598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302838482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001546258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302765274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000732080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302893171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001278973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302894426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302894558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302894567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302894569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51302894572</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">-1415.51302895</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.411894766131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.120436898882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.396525434419e+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">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</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">Fock matrices will be formed incrementally for  20 cycles.</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">8.42191232e-01 1.01072852e+00 -5.78614437e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063759802 -0.057452023 0.009826403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012862779 -0.017573046 -0.015792880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013006470 0.003831151 0.025152570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016219567 0.026437498 -0.007190580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021429195 -0.023876197 -0.011094996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035043990 0.013870432 -0.006184343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011872837 -0.035576271 0.007773584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010074502 0.007217527 -0.002674850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012900394 -0.014678285 0.000469884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006842945 -0.024124359 0.003488179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067787733 0.029398118 -0.015813443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002460120 0.007884511 0.000475017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023009496 -0.003146244 -0.011072086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017925445 -0.014869878 0.002271681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018042744 -0.002594008 0.017773113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039033 0.007471658 0.003902268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008692821 0.027158958 -0.007267204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018710365 -0.023316004 0.006781965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015138356 -0.015526877 0.003103692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010862253 0.020321910 0.004640192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016603391 0.053683931 -0.011016668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002465098 -0.000260254 0.003593581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003028457 0.009568677 0.001117315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003164384 -0.007620823 0.009535346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006838270 -0.000572659 -0.003044826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007478120 0.005707413 0.012831870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006758747 -0.000818222 0.000614499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003308558 0.014308208 -0.010529632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011825622 0.006319956 -0.006927690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002381377 -0.002059756 -0.001073439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013445849 -0.003467027 -0.010640364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004015948 0.002185503 -0.000220884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620849 -0.000805179 0.000969854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003262977 0.015233336 -0.006860631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006671179 -0.002261676 0.013083502</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067787733</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017227996</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">-1415.56685948940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688274839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023258992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688166946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001078930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688317736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001507899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688321307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688323058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688323123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688323144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56688323139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1415.56688323</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">1.410123525489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.025280032637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.350050798269e+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">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.117167 -18.808488 -18.795242 -18.778338 -18.768022 -14.072871 -14.022972 -14.008233 -14.008153 -14.007792 -14.006138 -10.016704 -10.011237 -9.996231 -9.986459 -9.985238 -9.980856 -9.977738 -9.973394 -9.966837 -9.939663 -7.716148 -5.740607 -5.734162 -5.724776 -0.993192 -0.972291 -0.954987 -0.947943 -0.935038 -0.921008 -0.848122 -0.836181 -0.822825 -0.807715 -0.739755 -0.714127 -0.705436 -0.659587 -0.640726 -0.603772 -0.594500 -0.590428 -0.569584 -0.541797 -0.532304 -0.512035 -0.499040 -0.491837 -0.477485 -0.458800 -0.450026 -0.448577 -0.447704 -0.437107 -0.434178 -0.421366 -0.410326 -0.405788 -0.397165 -0.391603 -0.386779 -0.368834 -0.364200 -0.337508 -0.331307 -0.319598 -0.318461 -0.303942 -0.288171 -0.278921 -0.276566 -0.268310 -0.255785 -0.255167 -0.239180 -0.231209 -0.223670 -0.216644 -0.215683 -0.206699 -0.191626 -0.070564 -0.040896 -0.025163 -0.014321 -0.010890 0.017347 0.029547 0.036825 0.051292 0.061697 0.062811 0.080595 0.091754 0.093388 0.096188 0.099300 0.103850 0.105046 0.113559 0.120546 0.128196 0.134414 0.139223 0.143999 0.147723 0.159553 0.171494 0.179003 0.184540 0.196951 0.203499 0.214483 0.215706 0.226779 0.232101 0.244634 0.248811 0.254759 0.269264 0.277924 0.286797 0.294959 0.301506 0.310578 0.319912 0.320954 0.331181 0.337675 0.339673 0.341501 0.354316 0.358513 0.367697 0.370827 0.385795 0.388570 0.403020 0.411642 0.416195 0.417368 0.431323 0.439887 0.445443 0.451862 0.459776 0.471761 0.475570 0.484179 0.487067 0.492043 0.499903 0.528855 0.532542 0.540630 0.555845 0.559653 0.568132 0.593248 0.602526 0.605518 0.615084 0.622966 0.637147 0.653683 0.668635 0.676617 0.687597 0.691072 0.702624 0.716754 0.735384 0.766064 0.768901 0.777547 0.788370 0.807613 0.823924 0.827346 0.834079 0.843472 0.872270 0.876701 0.891182 0.894994 0.919811 0.923046 0.934000 0.944954 0.946339 0.959865 0.977687 0.987449 1.007958 1.012836 1.032931 1.052085 1.057146 1.066945 1.086710 1.107580 1.114187 1.127583 1.140644 1.170057 1.205724 1.232369 1.251859 1.282426 1.306951 1.325130 1.353178 1.405521 1.458062 1.477595 1.553396 1.639018 1.662878 1.760272 1.794854 5.092391 5.123781 5.183831 7.403548 22.349074 22.400913 22.439366 22.483382 22.490751 22.533529 22.584395 22.597901 22.615951 22.720171 31.399222 31.448759 31.478636 31.523282 31.533235 31.565313 41.458165 41.485461 41.515169 41.543635 191.650558</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.096330 29.118402 29.117242 29.117735 29.118782 22.043845 22.045961 22.046089 22.046005 22.047028 22.049301 15.958664 15.959102 15.958736 15.957726 15.952991 15.957813 15.954600 15.955111 15.958916 15.951435 18.395536 17.454904 17.463791 17.476338 2.218364 2.285381 2.099341 2.598328 2.532547 1.905384 2.007566 1.962206 2.054020 2.082082 1.835956 1.870767 1.876074 1.975502 1.856499 1.732216 1.853465 1.840265 1.623258 1.618739 1.351848 1.718168 1.657107 1.506778 1.560872 1.606028 1.668237 1.346796 1.582353 1.477093 1.547966 1.505335 1.508095 1.656113 1.490403 1.420488 1.715260 1.468653 1.511258 2.097862 2.188946 2.017937 1.407641 2.190742 2.186819 1.982143 1.494738 2.268476 1.876924 2.263111 1.930703 2.224993 2.218276 1.884286 1.860224 1.907054 1.731693 1.831852 1.988079 2.288866 1.969772 1.726099 2.051768 2.601613 1.742035 1.764890 1.417400 1.400855 1.873296 1.435583 1.949921 1.833249 1.745823 1.617756 1.421190 1.667884 1.554855 1.513483 2.107603 1.254424 1.913093 2.088160 1.965131 1.991573 1.955308 2.024000 2.109790 1.989314 1.852774 1.756064 2.120750 1.637122 1.600139 1.399559 1.894968 1.761627 1.577063 1.412487 1.443980 1.731992 1.824145 1.791172 2.119844 1.975500 2.074981 1.768719 2.023003 2.295142 1.881055 1.883260 2.440030 2.373423 2.457206 1.975873 1.962427 2.032071 2.257774 1.999697 2.437406 1.829277 2.023602 2.278200 2.840997 2.252698 1.940269 2.061587 2.115320 1.972890 2.217527 2.578392 2.092873 2.548975 2.162292 2.961625 2.364663 2.369089 2.923496 2.398644 2.477644 2.239320 2.371857 2.366948 2.317776 2.350059 2.274333 2.134385 2.315271 2.582117 2.650162 2.595884 2.807664 2.690537 2.854962 2.713570 2.821331 2.713912 2.698552 2.784524 2.826405 2.836721 2.723174 3.002328 3.214787 2.705166 2.963896 2.759819 2.913862 3.052654 2.893425 2.664787 2.816835 2.804516 2.973067 2.804072 2.846439 2.800088 2.876035 2.674513 2.928326 2.961586 2.851276 3.040374 3.048159 2.978895 3.140525 3.085079 3.578568 3.450600 4.061986 3.921978 3.891336 4.180635 4.688337 4.944761 5.101631 5.078444 13.833152 13.869107 13.876337 29.747112 57.405533 57.415348 57.401791 57.406133 57.400502 57.400844 57.400540 57.390537 57.375863 57.394628 80.075766 80.071917 80.072689 80.070166 80.070266 80.068600 105.852191 105.848973 105.845699 105.844334 495.225978</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.410123525489D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7661S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 02:29:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.455458 -0.268938 -0.399547 -0.450465 -0.415631 -0.149194 -0.020801 -0.045487 -0.004697 -0.606281 -0.806471 -0.178622 -0.106921 -0.196512 -0.120650 -0.360320 0.181783 -0.265997 0.073170 -0.395237 -0.080765 0.294723 0.289959 0.253782 0.266337 0.199346 0.228492 0.363771 0.361779 0.267828 0.358835 0.319055 0.323247 0.322120 0.312849</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="77">-14.07287 -14.02297 -14.00823 -14.00815 -14.00779 -14.00614 -10.01670 -10.01124 -9.99623 -9.98646 -9.98524 -9.98086 -9.97774 -9.97339 -9.96684 -9.93966 -7.71615 -5.74061 -5.73416 -5.72478 -0.99319 -0.97229 -0.95499 -0.94794 -0.93504 -0.92101 -0.84812 -0.83618 -0.82283 -0.80772 -0.73976 -0.71413 -0.70544 -0.65959 -0.64073 -0.60377 -0.59450 -0.59043 -0.56958 -0.54180 -0.53230 -0.51204 -0.49904 -0.49184 -0.47749 -0.45880 -0.45003 -0.44858 -0.44770 -0.43711 -0.43418 -0.42137 -0.41033 -0.40579 -0.39716 -0.39160 -0.38678 -0.36883 -0.36420 -0.33751 -0.33131 -0.31960 -0.31846 -0.30394 -0.28817 -0.27892 -0.27657 -0.26831 -0.25578 -0.25517 -0.23918 -0.23121 -0.22367 -0.21664 -0.21568 -0.20670 -0.19163</array>
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                  <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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.399166 -0.293278 -0.425058 -0.487041 -0.432463 -0.187440 -0.050639 -0.074172 -0.051027 -0.588063 -0.778085 -0.168993 -0.049437 -0.185498 -0.077795 -0.319665 0.209264 -0.213031 0.101179 -0.422330 -0.032855 0.269886 0.277366 0.240684 0.253733 0.184904 0.217284 0.372421 0.366937 0.266528 0.363520 0.331484 0.329337 0.326467 0.326709</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80792424e+00 2.42543743e+00 -5.62749287e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5953 6.1648 -1.4304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8210</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.4422 -132.4837 -136.1958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6113 17.4371 -8.5247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.5984 -6.4431 -10.1552 -6.6113 17.4371 -8.5247</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">234.2455 136.8709 -51.6205 31.8645 205.6638 -22.1921 10.2683 22.0640 -33.2347 -26.4422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8184.2254 -1747.0636 -781.3601 -382.8667 406.2824 -294.9881 -14.4772 3.4735 16.1128 -1819.2847 -1542.5411 -411.1831 -109.5207 136.4386 -117.2927</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">-1415.5668832</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.682E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.3404763,-4.7903007,-7.5501756,-4.9153601,12.9640292,-6.3379185</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N6O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8079242 2.4254374 -0.5627493</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.58116249"
                        y3="-1.91012289"
                        z3="0.63299198">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000273763 0.000062456 -0.000053708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029816 0.000060415 0.000010627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011331 -0.000037910 -0.000011307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041452 -0.000003043 0.000030856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029898 -0.000065097 -0.000067429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000039848 -0.000068712 -0.000022562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000071453 -0.000022102 -0.000102085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000063631 0.000033897 -0.000008369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027187 0.000015391 -0.000056949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013976 -0.000050787 -0.000017139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019016 -0.000144498 0.000029641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000058915 0.000071160 0.000080414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032035 -0.000044489 -0.000127009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000055097 -0.000029858 -0.000084317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015749 -0.000000464 -0.000015911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030929 0.000037133 0.000090032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000106384 -0.000040949 0.000083186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000085152 0.000100429 0.000126095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000080456 0.000054549 0.000003322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000141970 0.000040657 0.000028872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000102190 0.000018810 0.000038467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002923 0.000013804 -0.000018537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001300 -0.000005731 -0.000008914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006917 0.000010083 0.000023813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007363 -0.000015412 0.000002849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020174 -0.000010431 0.000004877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016229 -0.000023285 -0.000019869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001406 0.000006768 -0.000016176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000050529 -0.000018081 -0.000013007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010665 -0.000009686 0.000014210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010804 0.000032702 0.000027720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002740 0.000013056 -0.000008345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002239 0.000013802 0.000004553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013119 0.000022058 0.000083421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000094289 -0.000016634 -0.000031322</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.30987056"
                        y3="-0.38809811"
                        z3="-0.87832532"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94912563"
                        y3="1.81765166"
                        z3="2.07115584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.77967936"
                        y3="2.27207059"
                        z3="0.21855869"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.18319619"
                        y3="-2.400482"
                        z3="-1.37742258"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.23365295"
                        y3="-0.29650502"
                        z3="0.29488261"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.20721091"
                        y3="-1.96259512"
                        z3="0.95685773"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.39971892"
                        y3="1.30627562"
                        z3="-0.64389521"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.71358666"
                        y3="0.47995976"
                        z3="-0.45223522"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.22720438"
                        y3="2.55663553"
                        z3="-1.42480165"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.09867386"
                        y3="-1.13900355"
                        z3="0.11356071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36043809"
                        y3="0.68533888"
                        z3="1.27892937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46082581"
                        y3="0.42357048"
                        z3="0.03285822"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76247613"
                        y3="0.85819686"
                        z3="0.63417821"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75087762"
                        y3="-0.11587907"
                        z3="-0.56265916"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.40423652"
                        y3="-1.47700062"
                        z3="-0.27044986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.05120176"
                        y3="0.14339184"
                        z3="-0.04639673"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.07092521"
                        y3="-1.57092593"
                        z3="0.88934325"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.93225888"
                        y3="-0.89837578"
                        z3="0.37949235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.30873606"
                        y3="-0.66562131"
                        z3="0.14219912"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.75776532"
                        y3="1.41261966"
                        z3="-0.82145932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.34555265"
                        y3="-0.18902763"
                        z3="1.95148318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.18160555"
                        y3="1.3789512"
                        z3="-0.45013572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.58341894"
                        y3="0.64988289"
                        z3="1.34712694"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.20354843"
                        y3="0.33631321"
                        z3="-1.46502958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.00681247"
                        y3="-1.89063504"
                        z3="0.68375417"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.50015464"
                        y3="-1.37300292"
                        z3="-0.18383389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2942646"
                        y3="2.63038767"
                        z3="1.60934463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.67730409"
                        y3="2.53791708"
                        z3="-0.09545785"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.91835603"
                        y3="-2.1649056"
                        z3="1.22289039"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.21251672"
                        y3="-2.3839297"
                        z3="-1.58876665"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56658751"
                        y3="3.27291994"
                        z3="-1.71228065"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.22632773"
                        y3="2.6662614"
                        z3="-1.56992612"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.13586958"
                        y3="-1.00555922"
                        z3="-0.90492928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.28043414"
                        y3="-0.26257478"
                        z3="0.61879741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.20979999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N6O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.58116"
                        y3="-1.91012"
                        z3="0.63299"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.30987"
                        y3="-0.3881"
                        z3="-0.87833"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94913"
                        y3="1.81765"
                        z3="2.07116"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.77968"
                        y3="2.27207"
                        z3="0.21856"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.1832"
                        y3="-2.40048"
                        z3="-1.37742"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.23365"
                        y3="-0.29651"
                        z3="0.29488"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.20721"
                        y3="-1.9626"
                        z3="0.95686"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.39972"
                        y3="1.30628"
                        z3="-0.6439"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.71359"
                        y3="0.47996"
                        z3="-0.45224"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.2272"
                        y3="2.55664"
                        z3="-1.4248"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-6.09867"
                        y3="-1.1390"
                        z3="0.11356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.36044"
                        y3="0.68534"
                        z3="1.27893"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46083"
                        y3="0.42357"
                        z3="0.03286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76248"
                        y3="0.8582"
                        z3="0.63418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75088"
                        y3="-0.11588"
                        z3="-0.56266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.40424"
                        y3="-1.4770"
                        z3="-0.27045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0512"
                        y3="0.14339"
                        z3="-0.0464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.07093"
                        y3="-1.57093"
                        z3="0.88934"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.93226"
                        y3="-0.89838"
                        z3="0.37949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.30874"
                        y3="-0.66562"
                        z3="0.1422"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.75777"
                        y3="1.41262"
                        z3="-0.82146"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.34555"
                        y3="-0.18903"
                        z3="1.95148"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.18161"
                        y3="1.37895"
                        z3="-0.45014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.58342"
                        y3="0.64988"
                        z3="1.34713"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.20355"
                        y3="0.33631"
                        z3="-1.46503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.00681"
                        y3="-1.89064"
                        z3="0.68375"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.50016"
                        y3="-1.3730"
                        z3="-0.18383"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29427"
                        y3="2.63039"
                        z3="1.60935"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.6773"
                        y3="2.53792"
                        z3="-0.09546"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.91836"
                        y3="-2.16491"
                        z3="1.22289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.21252"
                        y3="-2.38393"
                        z3="-1.58877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56659"
                        y3="3.27292"
                        z3="-1.71228"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.22633"
                        y3="2.66626"
                        z3="-1.56993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.13587"
                        y3="-1.00556"
                        z3="-0.90493"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.28043"
                        y3="-0.26258"
                        z3="0.6188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 6 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.20979999999986</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/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/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-26413.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=000129862-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000263 0.000071 0.101586 0.029229</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">-7.195904e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1849.5387856281</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.581162"
                                 y3="-1.910123"
                                 z3="0.632992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.309871"
                                 y3="-0.388098"
                                 z3="-0.878325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.949126"
                                 y3="1.817652"
                                 z3="2.071156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.779679"
                                 y3="2.272071"
                                 z3="0.218559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.183196"
                                 y3="-2.400482"
                                 z3="-1.377423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.233653"
                                 y3="-0.296505"
                                 z3="0.294883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.207211"
                                 y3="-1.962595"
                                 z3="0.956858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.399719"
                                 y3="1.306276"
                                 z3="-0.643895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.713587"
                                 y3="0.47996"
                                 z3="-0.452235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.227204"
                                 y3="2.556636"
                                 z3="-1.424802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.098674"
                                 y3="-1.139004"
                                 z3="0.113561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.360438"
                                 y3="0.685339"
                                 z3="1.278929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.460826"
                                 y3="0.42357"
                                 z3="0.032858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.762476"
                                 y3="0.858197"
                                 z3="0.634178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.750878"
                                 y3="-0.115879"
                                 z3="-0.562659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.404237"
                                 y3="-1.477001"
                                 z3="-0.27045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.051202"
                                 y3="0.143392"
                                 z3="-0.046397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.070925"
                                 y3="-1.570926"
                                 z3="0.889343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.932259"
                                 y3="-0.898376"
                                 z3="0.379492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.308736"
                                 y3="-0.665621"
                                 z3="0.142199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.757765"
                                 y3="1.41262"
                                 z3="-0.821459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.345553"
                                 y3="-0.189028"
                                 z3="1.951483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.181606"
                                 y3="1.378951"
                                 z3="-0.450136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.583419"
                                 y3="0.649883"
                                 z3="1.347127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.203548"
                                 y3="0.336313"
                                 z3="-1.46503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.006812"
                                 y3="-1.890635"
                                 z3="0.683754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.500155"
                                 y3="-1.373003"
                                 z3="-0.183834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.294265"
                                 y3="2.630388"
                                 z3="1.609345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.677304"
                                 y3="2.537917"
                                 z3="-0.095458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.918356"
                                 y3="-2.164906"
                                 z3="1.22289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.212517"
                                 y3="-2.38393"
                                 z3="-1.588767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.566588"
                                 y3="3.27292"
                                 z3="-1.712281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.226328"
                                 y3="2.666261"
                                 z3="-1.569926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.13587"
                                 y3="-1.005559"
                                 z3="-0.904929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.280434"
                                 y3="-0.262575"
                                 z3="0.618797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 6 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.20979999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.217131 0.000000 7.655670 3.700663 0.000000 9.357679 3.231097 2.643773 0.000000 9.005342 2.794304 5.888669 4.954063 0.000000 5.089256 2.386522 3.250793 4.379236 4.777260 0.000000 3.389865 4.268115 5.049197 6.583810 5.890424 2.300034 0.000000 4.700770 4.084963 4.341402 5.338797 6.741443 2.473482 3.644858 0.000000 2.764580 6.100584 6.342179 7.733735 8.456483 4.091673 3.772736 2.464451 0.000000 5.100946 6.295180 6.289850 7.202640 8.915677 4.803672 5.493280 2.347960 2.344150 0.000000 1.779684 8.500078 8.794378 10.451235 10.465716 6.390700 5.031487 5.351010 2.937654 4.926424 0.000000 7.439050 2.410097 1.441851 2.378308 4.461047 2.540783 4.454594 4.268676 6.319248 6.483337 8.731717 0.000000 6.504760 1.486586 2.517253 2.971283 4.168388 1.446761 3.696753 3.069183 5.197408 5.352791 7.719727 1.559012 0.000000 8.790898 2.439463 2.504735 1.473796 3.852601 3.728411 5.723529 5.336900 7.564051 7.481960 10.074827 1.552834 2.418280 0.000000 8.606497 1.500083 3.731197 2.512655 2.463767 3.624759 5.504720 5.343947 7.489022 7.521918 9.925610 2.442687 2.426929 1.543171 0.000000 9.041084 2.437538 4.729210 3.832068 1.458446 4.371149 5.764585 6.447635 8.352353 8.708711 10.515362 3.354609 3.516793 2.585219 1.537829 0.000000 4.139941 3.503055 4.035981 5.285725 5.970079 1.400298 2.337957 1.353058 2.714089 3.529693 5.210288 3.699930 2.528847 4.913820 4.836706 5.695409 0.000000 4.671476 3.088140 4.050529 5.382698 4.768350 1.415631 1.338505 3.576577 4.508713 5.767988 6.233165 3.237959 2.577480 4.426432 4.215154 4.486818 2.252480 0.000000 2.846855 4.454004 5.030277 6.534820 6.537726 2.249574 1.411243 2.488254 2.400981 4.107246 4.181822 4.663088 3.657967 5.964933 5.813604 6.395968 1.429309 2.173711 0.000000 1.846275 5.717275 6.126388 7.673428 7.838880 3.564839 2.600427 2.854937 1.352631 3.584003 2.829959 5.937742 4.893569 7.250249 7.115981 7.766503 2.405521 3.577696 1.416041 0.000000 4.059658 5.378360 5.539503 6.675213 7.938878 3.621589 4.118095 1.373727 1.385560 1.375925 4.306590 5.580015 4.416400 6.703716 6.690719 7.742596 2.263629 4.453075 2.732114 2.356118 0.000000 7.258097 2.837026 2.048961 3.334179 4.398758 2.686261 4.093525 4.795726 6.552754 7.070615 8.693985 1.103208 2.199805 2.199919 2.881180 3.291510 3.954740 2.865609 4.612375 5.955807 6.024810 0.000000 6.723144 2.139811 2.671789 2.827508 4.914623 2.064176 4.341890 2.589607 4.977058 4.666318 7.724010 2.204633 1.106345 2.847422 2.974615 4.309768 2.583610 3.424849 3.945967 4.969337 3.956976 3.095336 0.000000 9.542178 3.346500 2.971094 2.133344 4.109511 4.574203 6.364648 6.339792 8.491577 8.504418 10.900868 2.224309 3.395454 1.107086 2.219639 2.678114 5.826439 5.050164 6.766645 8.091262 7.692692 2.465170 3.915869 0.000000 9.306949 2.110689 4.447628 2.600249 2.738272 4.388373 6.358210 5.745580 7.982945 7.755484 10.526362 3.323881 3.126309 2.207619 1.106192 2.180689 5.446296 5.124374 6.524940 7.747352 7.073365 3.924371 3.353988 2.854970 0.000000 8.588146 2.752693 4.462101 4.194773 2.130612 4.114511 5.221666 6.419772 8.155658 8.749584 10.149429 3.114550 3.501608 2.760115 2.183760 1.113349 5.500354 3.954199 6.029073 7.437149 7.677022 2.694881 4.467403 2.688265 3.100851 0.000000 10.128606 3.410318 5.279684 4.050743 2.052985 5.396671 6.829169 7.416094 9.402050 9.651366 11.605000 4.029177 4.426151 2.943964 2.187199 1.104244 6.725966 5.537817 7.468828 8.843260 8.738393 3.989096 5.127771 2.697464 2.498883 1.802977 0.000000 8.297048 3.911522 0.996459 2.066188 6.148048 3.813218 5.812191 4.525028 6.705873 6.300643 9.321326 1.974024 2.837248 2.499451 3.792269 4.985605 4.485396 4.807565 5.641650 6.664069 5.737140 2.840563 2.654349 3.038319 4.284848 4.922315 5.433264 0.000000 10.297325 3.844370 3.557521 0.987427 5.125950 5.285106 7.482613 6.224784 8.646938 8.015532 11.387938 3.269381 3.851319 2.047129 2.849417 4.027996 6.209021 6.250692 7.464584 8.607902 7.554709 4.130770 3.699852 2.377927 2.635760 4.546296 3.997523 2.931515 0.000000 5.536930 3.083580 4.200335 5.374255 4.180467 2.195663 2.151683 4.572468 5.590729 6.818277 7.177868 3.194783 2.900113 4.192225 3.925542 3.854172 3.289147 1.087293 3.231319 4.613465 5.521949 2.543980 3.927752 4.622895 4.926814 3.147134 4.857866 5.003730 6.163138 0.000000 8.118013 2.302790 5.713535 5.026574 0.993558 4.096231 5.117785 5.981900 7.580533 8.118256 9.547043 4.286039 3.685125 3.969298 2.546917 1.995163 5.190911 4.083088 5.705229 6.962440 7.116658 4.254714 4.424969 4.438791 2.897788 2.457356 2.868640 6.017848 5.347911 3.635459 0.000000 6.035126 6.154542 6.068268 6.708573 8.823786 4.960933 6.031818 2.524029 3.271689 1.015933 5.939226 6.318109 5.233008 7.168947 7.260576 8.557630 3.855582 6.098177 4.709310 4.416105 2.071432 7.038280 4.385098 8.207491 7.383735 8.695566 9.433615 5.922325 7.458439 7.094365 8.087847 0.000000 5.091370 7.247711 7.218992 8.212808 9.819829 5.669826 6.076678 3.270598 2.508396 1.015543 4.562877 7.444831 6.319992 8.482226 8.508273 9.661362 4.332140 6.516758 4.665793 3.856784 2.070868 7.983897 5.670701 9.496664 8.746569 9.676206 10.622682 7.254460 9.025807 7.589978 8.991173 1.772861 0.000000 2.366549 8.468324 9.066133 10.503485 10.423636 6.520209 5.354797 5.276727 2.877352 4.628157 1.027868 8.933959 7.786632 10.189195 9.932596 10.569706 5.283088 6.485627 4.396768 3.033928 4.155256 8.986676 7.709616 11.077698 10.441164 10.304430 11.664136 9.518869 11.407725 7.458807 9.474169 5.630007 4.191758 0.000000 2.366884 8.720692 8.611756 10.382220 10.864764 6.522224 5.361151 5.279873 2.878745 4.631032 1.027827 8.717740 7.793666 10.105266 10.101712 10.790171 5.286980 6.490357 4.400924 3.036541 4.158102 8.728638 7.714873 10.926406 10.705834 10.415480 11.859998 9.103619 11.332473 7.470366 9.974448 5.632611 4.193798 1.701371 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N6O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.520354"
                                 y3="-1.520756"
                                 z3="0.482341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.456556"
                                 y3="-0.403065"
                                 z3="-0.987513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.267675"
                                 y3="1.627952"
                                 z3="2.100237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.11892"
                                 y3="2.068371"
                                 z3="0.264901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.177708"
                                 y3="-2.508341"
                                 z3="-1.630617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.397025"
                                 y3="-0.238542"
                                 z3="0.206954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.157743"
                                 y3="-1.83612"
                                 z3="0.773169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.120061"
                                 y3="1.534603"
                                 z3="-0.613119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.486775"
                                 y3="0.865906"
                                 z3="-0.454922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.855573"
                                 y3="2.960723"
                                 z3="-1.296566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.980272"
                                 y3="-0.610768"
                                 z3="0.02645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.593023"
                                 y3="0.52252"
                                 z3="1.233576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.671939"
                                 y3="0.406972"
                                 z3="-0.018929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.001322"
                                 y3="0.635515"
                                 z3="0.5892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.914693"
                                 y3="-0.255946"
                                 z3="-0.66745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.469223"
                                 y3="-1.676477"
                                 z3="-0.468685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.854055"
                                 y3="0.313571"
                                 z3="-0.094382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.145059"
                                 y3="-1.533689"
                                 z3="0.719907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.806338"
                                 y3="-0.687558"
                                 z3="0.271435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.163345"
                                 y3="-0.341751"
                                 z3="0.061383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.467576"
                                 y3="1.749411"
                                 z3="-0.771826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.517707"
                                 y3="-0.390095"
                                 z3="1.848824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.46052"
                                 y3="1.409106"
                                 z3="-0.437295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.807895"
                                 y3="0.323227"
                                 z3="1.280254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.395259"
                                 y3="0.219864"
                                 z3="-1.542848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.046747"
                                 y3="-2.12122"
                                 z3="0.460434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.570124"
                                 y3="-1.657237"
                                 z3="-0.385005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.668764"
                                 y3="2.441914"
                                 z3="1.688504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.032148"
                                 y3="2.288793"
                                 z3="-0.039139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.948705"
                                 y3="-2.207261"
                                 z3="1.007412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.209929"
                                 y3="-2.408537"
                                 z3="-1.832115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.146107"
                                 y3="3.644783"
                                 z3="-1.543223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.844741"
                                 y3="3.150934"
                                 z3="-1.425774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.011763"
                                 y3="-0.409552"
                                 z3="-0.981038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.096279"
                                 y3="0.242015"
                                 z3="0.588351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 6 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.20979999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5469112 0.1381854 0.1234478</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= 12561 NPrTT= 64028 LenC2= 10563 LenP2D= 33381.</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= 246 RedAO= T EigKep= 1.24D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 234 235 235 MxSgAt= 35 MxSgA2= 35.</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">-1415.23173756593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.18730829802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044429267911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.51703001807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329721720053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.53380578922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016775771148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56386242996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030056640741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56641051217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002548082205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56675530785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344795684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56680400184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048693992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56681085013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006848292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682368083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012830694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682481240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001131574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682424997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000562427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682537337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001123400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682539046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682539108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682539117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682539113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1415.56682539115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1415.56682539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.410123722676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.025280436823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.350051103128e+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">IVT=      203524 IEndB=      203524 NGot=   402653184 MDV=   402527063</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527063 LenY=   402466106</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">Fock matrices will be formed incrementally for  20 cycles.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652584 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.03D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.05D-01 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.32D-04 3.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.41D-07 5.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.29D-11 5.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.53D-15 4.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 527 with 108 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 190.11 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">270.432 -5.697 184.301 4.767 -23.225 115.592</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.057 -12.869 370.756 11.993 -71.556 202.090</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3806.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 02:46:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.11717 -18.80848 -18.79521 -18.77834 -18.76802 -14.07285 -14.02298 -14.00824 -14.00816 -14.00779 -14.00614 -10.01671 -10.01122 -9.99623 -9.98646 -9.98524 -9.98086 -9.97774 -9.97339 -9.96683 -9.93966 -7.71615 -5.74061 -5.73417 -5.72478 -0.99318 -0.97228 -0.95498 -0.94794 -0.93504 -0.92101 -0.84812 -0.83618 -0.82282 -0.80772 -0.73976 -0.71412 -0.70543 -0.65959 -0.64072 -0.60377 -0.59450 -0.59043 -0.56958 -0.54180 -0.53230 -0.51203 -0.49904 -0.49184 -0.47748 -0.45880 -0.45002 -0.44858 -0.44770 -0.43710 -0.43418 -0.42136 -0.41033 -0.40579 -0.39716 -0.39160 -0.38678 -0.36883 -0.36420 -0.33750 -0.33130 -0.31960 -0.31846 -0.30394 -0.28817 -0.27893 -0.27657 -0.26830 -0.25578 -0.25515 -0.23918 -0.23121 -0.22366 -0.21664 -0.21569 -0.20670 -0.19163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.07057 -0.04090 -0.02516 -0.01432 -0.01089 0.01737 0.02955 0.03685 0.05131 0.06170 0.06281 0.08063 0.09175 0.09339 0.09621 0.09931 0.10385 0.10507 0.11356 0.12055 0.12820 0.13442 0.13922 0.14400 0.14773 0.15955 0.17149 0.17901 0.18455 0.19696 0.20350 0.21444 0.21571 0.22677 0.23214 0.24460 0.24884 0.25475 0.26924 0.27793 0.28682 0.29496 0.30150 0.31064 0.31993 0.32095 0.33118 0.33769 0.33970 0.34152 0.35433 0.35854 0.36772 0.37083 0.38578 0.38858 0.40302 0.41165 0.41620 0.41736 0.43132 0.43987 0.44543 0.45185 0.45978 0.47177 0.47557 0.48417 0.48707 0.49203 0.49991 0.52884 0.53256 0.54065 0.55584 0.55962 0.56815 0.59324 0.60253 0.60553 0.61509 0.62297 0.63716 0.65369 0.66864 0.67662 0.68759 0.69107 0.70263 0.71675 0.73541 0.76606 0.76890 0.77754 0.78838 0.80762 0.82395 0.82736 0.83408 0.84347 0.87228 0.87670 0.89120 0.89500 0.91982 0.92305 0.93398 0.94496 0.94634 0.95985 0.97768 0.98745 1.00797 1.01285 1.03293 1.05210 1.05716 1.06695 1.08671 1.10760 1.11420 1.12761 1.14064 1.17006 1.20574 1.23239 1.25185 1.28243 1.30695 1.32510 1.35316 1.40552 1.45803 1.47760 1.55341 1.63903 1.66288 1.76032 1.79488 5.09237 5.12378 5.18380 7.40353 22.34907 22.40091 22.43936 22.48339 22.49075 22.53354 22.58439 22.59790 22.61596 22.72017 31.39922 31.44875 31.47865 31.52328 31.53323 31.56531 41.45817 41.48547 41.51518 41.54367 191.65055</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.399167 -0.293494 -0.425125 -0.487078 -0.432477 -0.187563 -0.050655 -0.074031 -0.050904 -0.588028 -0.778096 -0.169112 -0.048664 -0.185561 -0.077782 -0.319510 0.209097 -0.213081 0.101252 -0.422385 -0.032992 0.269849 0.277162 0.240730 0.253710 0.184863 0.217260 0.372431 0.366932 0.266564 0.363512 0.331482 0.329340 0.326476 0.326712</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O O N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.399167 -0.293494 -0.052694 -0.120146 -0.068966 -0.187563 -0.050655 -0.074031 -0.050904 0.072794 -0.124909 0.100737 0.228498 0.055169 0.175927 0.082614 0.209097 0.053483 0.101252 -0.422385 -0.032992</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.97603077e+00 2.32065532e+00 -4.21718042e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70432092e+02 -5.69654041e+00 1.84300895e+02 4.76717352e+00 -2.32252534e+01 1.15592190e+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">-9.0057 -4.3257 -0.0004 0.0008 0.0011 4.3571 20.2059 20.9247 38.7825</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">19.8577 20.7435 38.7221 57.1645 72.7085 92.8013 103.0888 117.8379 134.7940 153.6028 164.9077 196.5672 218.2038 228.9873 258.3426 270.3300 273.6682 290.6379 309.3102 326.8209 344.1188 366.0482 400.8793 419.7154 448.0943 480.7348 499.3176 504.6259 511.1600 513.8572 523.9908 549.6038 600.6714 605.1792 613.1224 644.6853 645.8599 691.6271 714.8334 775.7516 782.5905 807.5385 815.0091 821.9233 857.0660 866.2646 880.7091 926.3929 958.1566 962.7771 974.1928 1006.3210 1034.7219 1042.2559 1055.1778 1059.1357 1083.2079 1106.9625 1108.6385 1153.0427 1169.3465 1177.9759 1215.2915 1225.0063 1242.9412 1250.1137 1267.1033 1285.5168 1295.1910 1312.3972 1319.7231 1334.0512 1341.1427 1358.3769 1369.1940 1383.9471 1386.3374 1403.3145 1439.9259 1462.1438 1497.3311 1520.5648 1575.7969 1607.8381 1614.6303 2935.3020 3011.8651 3021.9462 3026.7676 3059.1182 3064.0680 3236.4507 3425.9482 3483.7626 3529.4751 3566.4447 3566.6880 3610.0745 3724.9712</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">7.1761 6.2942 6.2905 5.4866 4.2009 5.9216 3.1637 6.9919 5.6737 4.3978 4.8512 5.7382 5.5132 1.2098 5.2945 4.3386 1.5046 3.6623 4.1456 3.7969 4.8708 6.4495 9.2410 4.8074 1.2132 1.1827 1.2096 5.8124 1.0937 2.8407 2.7243 6.2006 6.3686 5.3257 6.2492 5.9365 4.5204 4.6217 11.6275 7.7071 3.2745 2.9758 2.6616 5.2665 2.7949 3.0051 4.1921 5.9849 3.0660 5.0433 2.8786 3.4421 2.2965 2.3700 3.1002 3.9214 3.1541 3.0805 1.1045 1.4275 2.6848 1.1981 2.0008 1.4952 1.3775 1.2574 1.3591 1.9114 2.1221 1.7590 3.7773 1.2612 4.8854 1.4405 1.4603 1.8798 1.8169 1.5162 4.7074 1.0917 3.1578 9.5064 9.9048 1.5404 1.0840 1.0691 1.0869 1.0853 1.0864 1.0870 1.0942 1.0979 1.0427 1.0645 1.0655 1.0442 1.0997 1.0671 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0017 0.0016 0.0056 0.0106 0.0131 0.0300 0.0198 0.0572 0.0607 0.0611 0.0777 0.1306 0.1547 0.0374 0.2082 0.1868 0.0664 0.1823 0.2337 0.2389 0.3398 0.5092 0.8750 0.4990 0.1435 0.1610 0.1777 0.8721 0.1684 0.4419 0.4407 1.1035 1.3538 1.1492 1.3841 1.4537 1.1110 1.3026 3.5006 2.7327 1.1816 1.1433 1.0416 2.0962 1.2096 1.3286 1.9158 3.0262 1.6584 2.7543 1.6096 2.0537 1.4486 1.5168 2.0337 2.5918 2.1804 2.2240 0.7998 1.1182 2.1629 0.9795 1.7410 1.3220 1.2539 1.1578 1.2856 1.8611 2.0974 1.7851 3.8761 1.3225 5.1773 1.5660 1.6130 2.1213 2.0574 1.7592 5.7505 1.3751 4.1712 12.9501 14.4909 2.3462 1.6650 5.4269 5.8093 5.8396 5.8641 5.9931 6.0526 6.7753 7.2104 7.6116 7.8200 7.8251 8.2427 8.1941 9.0408</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0105 0.8006 0.5830 4.7971 4.0165 3.6199 4.7848 6.0367 2.2608 0.3003 2.9473 4.6254 3.3823 143.0595 14.6741 4.9378 50.1467 22.7187 7.0924 17.8657 16.5457 11.6587 3.7285 3.9906 290.0274 157.0304 163.4866 15.9581 11.5953 142.2667 3.8671 7.6636 9.4711 27.2718 2.6026 0.9521 14.4696 45.2756 10.3468 9.6106 18.2651 25.3418 9.6727 30.0620 3.2487 93.3341 111.6495 203.1410 36.3608 38.5614 33.4816 97.3874 11.9935 39.6536 61.9333 32.8799 47.7368 12.0646 1.6000 8.1329 54.4033 23.7785 136.3116 36.8599 6.4050 9.8480 13.5396 6.4857 7.5937 66.3951 4.8787 7.4072 26.1794 15.3460 30.3986 146.1379 68.9729 16.8923 107.5701 8.7526 147.2039 266.1146 258.4092 459.4871 12.9725 59.1410 33.3950 25.6090 7.9304 17.7129 53.5742 0.1167 10.8958 42.8052 14.6621 127.2202 9.6777 23.2569 44.6221</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="1.378951"
                        z3="-0.450136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.583419"
                        y3="0.649883"
                        z3="1.347127"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.203548"
                        y3="0.336313"
                        z3="-1.46503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.006812"
                        y3="-1.890635"
                        z3="0.683754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.500155"
                        y3="-1.373003"
                        z3="-0.183834"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.294265"
                        y3="2.630388"
                        z3="1.609345"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.677304"
                        y3="2.537917"
                        z3="-0.095458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.918356"
                        y3="-2.164906"
                        z3="1.22289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.212517"
                        y3="-2.38393"
                        z3="-1.588767"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.566588"
                        y3="3.27292"
                        z3="-1.712281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.226328"
                        y3="2.666261"
                        z3="-1.569926"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.13587"
                        y3="-1.005559"
                        z3="-0.904929"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.280434"
                        y3="-0.262575"
                        z3="0.618797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.20979999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N6O4S/c11-10-14-7-4(8(15-10)21-12)13-2-16(7)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,15,19,14,12,17,20,13,21,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:35SOOOONN2N2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s3;s2s6s12;s4s12;s2s14;s5s15;s6s8;s6s7;s7s17;s1s9s19;s8s9s10;s12;s13;s14;s15;s16;s16;s3;s4;s18;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
