<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.6743"
                        y3="-0.8826"
                        z3="-0.4179"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.7876"
                        y3="-1.8662"
                        z3="0.6965"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3173"
                        y3="-3.0975"
                        z3="0.0420"/>
                  <atom elementType="O" id="a4" x3="3.1171" y3="1.3439" z3="1.3490"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.9521"
                        y3="0.5026"
                        z3="-1.2453"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.7120"
                        y3="-1.9710"
                        z3="-1.3899"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.6034"
                        y3="-0.9002"
                        z3="0.7076"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.8404"
                        y3="1.0281"
                        z3="2.4631"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.0859"
                        y3="-3.9736"
                        z3="-2.0484"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.8099"
                        y3="2.7521"
                        z3="-0.1143"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.3138"
                        y3="5.8261"
                        z3="-1.5658"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.2931"
                        y3="4.4758"
                        z3="-0.0149"/>
                  <atom elementType="N"
                        id="a13"
                        x3="3.1022"
                        y3="-0.7153"
                        z3="0.1637"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.1376"
                        y3="-0.1481"
                        z3="0.6846"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.9848"
                        y3="2.0106"
                        z3="-0.3012"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.5148"
                        y3="-4.3705"
                        z3="-0.2911"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-4.2190"
                        y3="0.3605"
                        z3="-0.4870"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-6.3106"
                        y3="-0.5796"
                        z3="-1.0632"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1588"
                        y3="-1.7256"
                        z3="0.6893"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3684"
                        y3="-0.5844"
                        z3="1.3645"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.6162"
                        y3="0.2918"
                        z3="1.0263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.5042"
                        y3="-2.4794"
                        z3="-0.4413"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8254"
                        y3="0.6097"
                        z3="1.3167"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.9931"
                        y3="0.9302"
                        z3="0.4198"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.3964"
                        y3="-3.8249"
                        z3="-0.8713"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1603"
                        y3="0.0458"
                        z3="0.3426"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.2864"
                        y3="-1.1228"
                        z3="1.0638"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.1345"
                        y3="-0.5771"
                        z3="-0.3816"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.8833"
                        y3="3.9083"
                        z3="-0.9339"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.3617"
                        y3="4.7336"
                        z3="-0.7624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6395"
                        y3="-2.3927"
                        z3="1.4171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.2223"
                        y3="-0.7371"
                        z3="2.4392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.1843"
                        y3="-3.2558"
                        z3="-0.8120"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.2537"
                        y3="-1.8204"
                        z3="-1.2820"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0212"
                        y3="-0.3832"
                        z3="-0.2915"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8464"
                        y3="0.5749"
                        z3="-1.6544"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7302"
                        y3="-4.2167"
                        z3="0.6882"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.1614"
                        y3="-4.9420"
                        z3="-0.8243"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.6002"
                        y3="-1.5731"
                        z3="1.7673"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.9622"
                        y3="3.6052"
                        z3="-1.9834"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.7480"
                        y3="4.5118"
                        z3="-0.6376"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.5552"
                        y3="0.1632"
                        z3="-1.7097"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.9913"
                        y3="-1.3239"
                        z3="-0.9521"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.1160"
                        y3="6.3833"
                        z3="-1.4741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 N 6 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.29259999999994</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/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;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-30241.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=000055568.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000055568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 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="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="44">0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 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="44">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 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="45">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 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 2 3 3 4 5 8 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 24 26 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 6 7 13 27 28 22 25 21 36 23 25 15 29 30 44 30 19 21 20 23 35 24 25 37 38 26 28 28 42 43 20 22 31 21 32 33 34 24 26 27 39 30 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.6372 1.4597 1.4596 1.6846 1.715 1.7159 1.4228 1.3684 1.2091 0.9861 1.2205 1.2264 1.4018 1.4191 1.3569 0.981 1.2218 1.4788 1.4123 1.4722 1.3788 1.0165 1.2989 1.373 1.0144 1.0144 1.3813 1.3147 1.3593 1.0147 1.0147 1.5437 1.5083 1.0981 1.5618 1.0953 1.0967 1.0972 1.5069 1.4665 1.379 1.081 1.5035 1.0952 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 5 6 6 7 27 22 1 15 30 1 1 19 20 20 23 10 25 25 37 26 28 28 42 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 3 3 3 19 19 33 8 8 14 15 15 23 3 3 9 17 17 24 2 2 26 2 2 17 10 10 10 30 30 40 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 3 5 10 11 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 7 13 7 13 13 28 25 36 29 44 19 21 21 23 35 35 24 37 38 38 28 42 43 43 20 22 31 22 31 31 19 21 32 21 32 32 13 20 20 19 33 34 33 34 34 14 24 24 23 26 26 9 16 16 24 27 27 26 39 39 17 18 18 30 40 41 40 41 41 12 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">106.8546 106.9713 104.4066 119.2121 109.1503 109.21 89.1907 116.0586 115.1873 108.0953 111.9058 130.557 127.0742 92.8982 122.3469 120.3661 117.2722 111.7967 121.3762 121.398 117.2256 108.85 121.7832 121.7924 116.4243 88.6846 110.6021 111.7981 118.3666 112.5419 112.5315 116.4324 113.6828 112.5157 84.8909 113.2291 113.4077 129.863 139.5853 90.4089 108.9372 108.9404 109.3141 109.7575 111.9175 107.9265 128.8741 118.4667 112.6591 120.1553 118.522 121.3218 124.9582 110.7342 124.3076 120.2813 115.917 123.8018 109.5951 120.9619 129.4429 116.4472 119.2465 124.3063 109.786 109.3705 109.4813 108.7152 108.6881 110.783 123.9887 110.1925 125.8188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">6 7 13 5 5 6 6 7 7 28 28 27 27 25 25 25 22 22 29 15 15 15 44 44 1 1 1 21 21 21 1 1 19 19 23 23 23 35 35 35 20 20 35 35 10 10 37 37 38 38 28 28 26 26 42 42 43 43 13 13 13 22 22 22 31 31 31 13 13 13 20 20 20 31 31 31 14 14 19 19 32 32 8 8 14 14 15 15 23 23 17 17 24 24 10 10 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">5 5 5 13 13 13 13 13 13 27 27 28 28 22 22 22 25 25 15 29 29 29 30 30 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 25 25 25 25 26 26 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">36 36 36 19 21 19 21 19 21 26 39 17 18 19 33 34 9 16 24 30 40 41 12 29 20 22 31 20 22 31 4 20 4 20 19 21 32 19 21 32 8 24 8 24 23 26 3 9 3 9 24 27 2 18 2 17 2 17 14 21 32 14 21 32 14 21 32 3 33 34 3 33 34 3 33 34 4 13 4 13 4 13 15 26 15 26 17 27 17 27 2 39 2 39 11 12 11 12 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-64.8252 63.903 179.5978 163.0995 -60.0106 49.1394 -173.9707 -82.7808 54.1091 -0.0001 -179.9277 0.0062 -179.9847 179.9973 -60.2945 57.4217 -0.0022 179.9983 179.9988 179.9992 -60.796 60.76 -0.0096 -179.964 160.774 -79.2872 46.9577 13.864 133.8027 -99.9523 13.9126 -162.3724 162.588 -13.697 163.7404 -99.9763 30.6725 -17.7013 78.5819 -150.7693 0.0004 -179.8853 -178.6001 1.5143 0.0237 179.6941 0.1383 -179.8612 179.9687 -0.0308 -179.9976 0.0101 -0.0102 179.9802 179.9656 -0.0246 0.0234 -179.9667 101.3995 -12.5486 -125.8563 -11.4057 -125.3538 121.3385 -145.4823 100.5696 -12.7381 -160.6723 80.1277 -39.6772 -60.5876 -179.7877 60.4074 73.4934 -45.7066 -165.5115 80.8801 -103.5195 -162.4531 13.1472 -49.325 126.2753 89.7651 -89.896 -90.3362 90.0027 0.3343 -179.674 -179.9993 -0.0076 -0.0057 179.9138 -179.9977 -0.0781 178.606 -1.3474 58.9999 -120.9535 -61.6693 118.3773</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 23436 NPrTT= 119986 LenC2= 18150 LenP2D= 53730.</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= 344 RedAO= T EigKep= 1.19D-03 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 49 out of a maximum of 228</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="126">0.00031 0.00046 0.00249 0.00365 0.00375 0.00470 0.00705 0.00787 0.01033 0.01246 0.01287 0.01514 0.01753 0.01792 0.01848 0.01944 0.02047 0.02138 0.02159 0.02199 0.02244 0.02257 0.02277 0.02533 0.02910 0.03150 0.03369 0.04022 0.04108 0.05269 0.05524 0.05744 0.06180 0.06363 0.06807 0.07119 0.07166 0.07428 0.07496 0.08356 0.08793 0.11079 0.11229 0.11321 0.11714 0.13154 0.13766 0.14908 0.15474 0.15696 0.15739 0.15991 0.16001 0.16024 0.16155 0.16266 0.16423 0.17699 0.19922 0.20360 0.22612 0.22711 0.23335 0.23681 0.23821 0.24192 0.24575 0.24718 0.24938 0.25000 0.25073 0.25139 0.25216 0.25333 0.25412 0.25739 0.26112 0.27549 0.28228 0.29457 0.31535 0.31917 0.32428 0.32861 0.33084 0.33862 0.33903 0.34099 0.34150 0.34185 0.34319 0.34427 0.35690 0.35875 0.36035 0.36595 0.39868 0.40622 0.42492 0.43475 0.44433 0.45180 0.45200 0.45247 0.45366 0.45586 0.46449 0.47767 0.49838 0.50208 0.50471 0.51151 0.51320 0.52920 0.53327 0.60517 0.66368 0.68077 0.76258 0.87726 0.91146 0.93927 0.94563 0.97040 1.00462 2.42965</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15079434D-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">0.00208893 0.00000275 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000139 0.00000031 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 R38 R39 R40 R41 R42 R43 R44 R45 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">3.47577 3.03988 3.04378 3.41974 3.39622 3.52504 2.79944 2.66731 2.32667 1.89523 2.40623 2.37562 2.74769 2.76146 2.62601 1.88118 2.35942 2.84750 2.70454 2.71745 2.62307 1.95390 2.52976 2.59364 1.92277 1.92067 2.67530 2.48734 2.59632 1.92327 1.91815 3.00914 2.89664 2.08228 2.96958 2.08647 2.08439 2.08492 2.89313 2.79944 2.63340 2.05070 2.87005 2.08511 2.08630 1.90615 1.86921 1.71587 2.12528 1.83441 1.96914 1.50910 2.03911 1.84968 1.92653 1.91864 2.23311 2.34681 1.70017 2.09267 2.12284 2.06688 1.95541 2.10216 2.07335 2.10570 1.95769 2.06032 2.12957 2.09183 1.48755 1.99194 1.97093 2.04863 1.98835 1.93830 2.08012 2.04473 1.90094 1.54486 1.93398 1.93651 2.33396 2.40281 1.54622 1.84321 1.88302 1.92734 1.92454 1.96515 1.91775 2.10917 2.12178 2.05085 2.23715 1.97489 2.06933 2.17799 1.90351 2.20169 2.06159 2.01315 2.20828 1.94835 2.10890 2.22593 1.99647 2.09629 2.19042 1.82996 1.92184 1.93685 1.90472 1.94429 1.92404 2.15767 1.92196 2.20351 -2.20548 0.12757 2.17083 2.12810 -1.11788 0.16326 -3.08273 -2.19032 0.84688 0.00231 -3.14052 0.00024 3.13870 2.28377 -1.94145 0.15468 0.11119 -3.02862 2.79549 -2.85085 -0.80410 1.33113 0.03673 -3.09527 2.99785 -1.22722 1.00838 -0.06868 1.98944 -2.05814 0.13338 -2.98926 -3.09117 0.06937 1.94333 -2.51321 -0.29812 -1.15477 0.67188 2.88697 0.06660 -3.01935 -3.11710 0.08013 -0.13608 3.07199 0.04787 -3.09190 3.12246 -0.01731 -3.11840 0.00467 -0.00270 -3.14095 3.11330 -0.03181 0.03004 -3.11506 2.16618 0.06203 -1.89083 0.16331 -1.94084 2.38948 -2.14490 2.03413 0.08126 -3.05964 1.19365 -0.95507 -1.35910 2.89418 0.74546 0.97142 -1.05848 3.07599 0.96167 -2.20025 3.09681 -0.06511 -1.23592 1.88534 -3.09855 -0.02655 -0.01302 3.05897 0.03446 -3.08630 -3.04764 0.11478 -0.00444 3.13849 3.11682 -0.02343 -2.99362 0.15788 1.23115 -1.90054 -0.89735 2.25414</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">0.00010 -0.00012 -0.00003 0.00010 -0.00004 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00004 0.00002 0.00009 0.00013 0.00016 0.00001 -0.00004 0.00005 -0.00011 0.00009 -0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00010 0.00000 -0.00016 -0.00003 0.00002 -0.00003 -0.00006 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00002 -0.00018 0.00028 0.00009 -0.00014 0.00002 0.00000 -0.00006 -0.00017 -0.00006 -0.00010 0.00006 -0.00006 0.00002 -0.00016 0.00001 0.00010 -0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00008 -0.00001 0.00005 -0.00004 -0.00004 0.00008 -0.00012 -0.00005 0.00013 -0.00001 -0.00018 0.00021 0.00000 -0.00009 0.00009 -0.00011 0.00023 -0.00009 0.00000 0.00000 -0.00002 -0.00008 -0.00008 0.00017 -0.00002 -0.00004 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00008 -0.00004 -0.00004 0.00003 0.00015 -0.00002 -0.00006 0.00009 -0.00162 -0.00166 -0.00158 -0.00019 0.00015 -0.00023 0.00011 -0.00024 0.00009 -0.00033 -0.00015 0.00023 0.00006 0.00113 0.00119 0.00125 0.00035 0.00026 0.00001 -0.00145 -0.00155 -0.00145 0.00009 0.00009 0.00037 0.00029 0.00044 0.00013 0.00005 0.00020 -0.00009 -0.00040 0.00019 -0.00013 -0.00236 -0.00249 -0.00213 -0.00114 -0.00128 -0.00091 0.00026 -0.00008 -0.00092 -0.00126 -0.00024 -0.00013 0.00089 0.00079 0.00005 -0.00005 -0.00010 -0.00022 -0.00005 0.00012 0.00029 0.00010 0.00089 0.00070 -0.00022 -0.00012 -0.00031 -0.00016 -0.00006 -0.00026 -0.00020 -0.00010 -0.00029 -0.00011 -0.00032 -0.00029 -0.00023 -0.00044 -0.00041 -0.00025 -0.00045 -0.00043 -0.00006 0.00028 -0.00022 0.00012 -0.00039 -0.00005 0.00248 0.00236 0.00282 0.00271 -0.00255 -0.00242 -0.00245 -0.00232 0.00039 0.00020 0.00026 0.00007 0.00035 0.00035 0.00048 0.00048 0.00030 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">3.47587 3.03976 3.04375 3.41984 3.39618 3.52504 2.79942 2.66728 2.32671 1.89524 2.40627 2.37565 2.74778 2.76159 2.62617 1.88120 2.35938 2.84756 2.70442 2.71754 2.62303 1.95387 2.52981 2.59364 1.92277 1.92067 2.67528 2.48734 2.59632 1.92327 1.91815 3.00932 2.89653 2.08228 2.96942 2.08644 2.08441 2.08489 2.89307 2.79942 2.63342 2.05070 2.87001 2.08511 2.08627 1.90613 1.86903 1.71615 2.12537 1.83427 1.96916 1.50910 2.03904 1.84951 1.92646 1.91855 2.23318 2.34675 1.70018 2.09251 2.12285 2.06698 1.95536 2.10213 2.07333 2.10570 1.95769 2.06028 2.12957 2.09184 1.48747 1.99193 1.97098 2.04859 1.98832 1.93837 2.08000 2.04468 1.90107 1.54485 1.93380 1.93672 2.33397 2.40272 1.54632 1.84310 1.88324 1.92725 1.92454 1.96514 1.91773 2.10910 2.12170 2.05102 2.23713 1.97486 2.06937 2.17795 1.90354 2.20170 2.06159 2.01315 2.20827 1.94836 2.10889 2.22594 1.99647 2.09630 2.19041 1.82993 1.92176 1.93680 1.90468 1.94433 1.92419 2.15765 1.92190 2.20360 -2.20710 0.12591 2.16925 2.12791 -1.11774 0.16303 -3.08262 -2.19057 0.84697 0.00198 -3.14067 0.00047 3.13875 2.28490 -1.94027 0.15594 0.11153 -3.02836 2.79550 -2.85229 -0.80565 1.32968 0.03682 -3.09518 2.99822 -1.22693 1.00882 -0.06854 1.98949 -2.05794 0.13330 -2.98966 -3.09098 0.06924 1.94097 -2.51570 -0.30025 -1.15591 0.67061 2.88605 0.06686 -3.01943 -3.11802 0.07887 -0.13632 3.07186 0.04876 -3.09111 3.12251 -0.01736 -3.11850 0.00445 -0.00275 -3.14083 3.11359 -0.03171 0.03093 -3.11436 2.16597 0.06192 -1.89115 0.16315 -1.94090 2.38922 -2.14510 2.03403 0.08097 -3.05974 1.19333 -0.95536 -1.35934 2.89374 0.74504 0.97118 -1.05893 3.07556 0.96162 -2.19997 3.09660 -0.06499 -1.23630 1.88529 -3.09607 -0.02419 -0.01020 3.06168 0.03191 -3.08872 -3.05010 0.11246 -0.00405 3.13869 3.11708 -0.02336 -2.99326 0.15823 1.23163 -1.90006 -0.89705 2.25444</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">0.000117 0.000021 0.009529 0.002089</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.785637e-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="45">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 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 2 3 3 4 5 8 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 22 22 23 24 26 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 6 7 13 27 28 22 25 21 36 23 25 15 29 30 44 30 19 21 20 23 35 24 25 37 38 26 28 28 42 43 20 22 31 21 32 33 34 24 26 27 39 30 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8393 1.6086 1.6107 1.8097 1.7972 1.8654 1.4814 1.4115 1.2312 1.0029 1.2733 1.2571 1.454 1.4613 1.3896 0.9955 1.2486 1.5068 1.4312 1.438 1.3881 1.034 1.3387 1.3725 1.0175 1.0164 1.4157 1.3162 1.3739 1.0178 1.015 1.5924 1.5328 1.1019 1.5714 1.1041 1.103 1.1033 1.531 1.4814 1.3935 1.0852 1.5188 1.1034 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 5 6 6 7 27 22 1 15 30 1 1 19 20 20 23 10 25 25 37 26 28 28 42 13 13 13 20 20 22 14 14 14 19 19 21 4 4 13 3 3 3 19 19 33 8 8 14 15 15 23 3 3 9 17 17 24 2 2 26 2 2 17 10 10 10 30 30 40 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 2 3 5 10 11 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 7 13 7 13 13 28 25 36 29 44 19 21 21 23 35 35 24 37 38 38 28 42 43 43 20 22 31 22 31 31 19 21 32 21 32 32 13 20 20 19 33 34 33 34 34 14 24 24 23 26 26 9 16 16 24 27 27 26 39 39 17 18 18 30 40 41 40 41 41 12 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">109.2144 107.0981 98.312 121.7697 105.104 112.8235 86.4651 116.8321 105.9789 110.3819 109.9301 127.948 134.4625 97.4124 119.901 121.63 118.4235 112.0366 120.4449 118.7944 120.6478 112.1674 118.0474 122.0156 119.8528 85.2304 114.1297 112.9258 117.378 113.9242 111.0561 119.1819 117.1542 108.9157 88.514 110.8089 110.954 133.7262 137.6708 88.592 105.6079 107.889 110.4284 110.2683 112.5946 109.8788 120.8468 121.5688 117.5051 128.1792 113.153 118.5637 124.7897 109.0629 126.1474 118.1202 115.3451 126.5249 111.6325 120.831 127.5365 114.3893 120.1085 125.502 104.8489 110.1131 110.9733 109.1322 111.3999 110.2395 123.6254 110.1202 126.2519</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">6 7 13 5 5 6 6 7 7 28 28 27 27 25 25 25 22 22 29 15 15 15 44 44 1 1 1 21 21 21 1 1 19 19 23 23 23 35 35 35 20 20 35 35 10 10 37 37 38 38 28 28 26 26 42 42 43 43 13 13 13 22 22 22 31 31 31 13 13 13 20 20 20 31 31 31 14 14 19 19 32 32 8 8 14 14 15 15 23 23 17 17 24 24 10 10 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 10 10 10 10 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 5 5 13 13 13 13 13 13 27 27 28 28 22 22 22 25 25 15 29 29 29 30 30 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 25 25 25 25 26 26 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">36 36 36 19 21 19 21 19 21 26 39 17 18 19 33 34 9 16 24 30 40 41 12 29 20 22 31 20 22 31 4 20 4 20 19 21 32 19 21 32 8 24 8 24 23 26 3 9 3 9 24 27 2 18 2 17 2 17 14 21 32 14 21 32 14 21 32 3 33 34 3 33 34 3 33 34 4 13 4 13 4 13 15 26 15 26 17 27 17 27 2 39 2 39 11 12 11 12 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-126.3647 7.3093 124.3792 121.9312 -64.0501 9.3539 -176.6274 -125.4962 48.5226 0.1326 -179.9384 0.0139 179.834 130.8505 -111.2371 8.8627 6.3705 -173.5271 160.1697 -163.3414 -46.0714 76.2679 2.1045 -177.3461 171.7642 -70.3143 57.776 -3.9348 113.9868 -117.923 7.6422 -171.2722 -177.1109 3.9747 111.3447 -143.9962 -17.0812 -66.1632 38.496 165.411 3.8159 -172.996 -178.5969 4.5912 -7.7969 176.012 2.7429 -177.153 178.904 -0.9919 -178.6713 0.2673 -0.1546 -179.9634 178.3788 -1.8225 1.7212 -178.48 124.1132 3.5543 -108.3368 9.3569 -111.202 136.907 -122.8939 116.5472 4.6561 -175.3042 68.391 -54.7216 -77.8709 165.8243 42.7117 55.6584 -60.6464 176.241 55.0999 -126.0651 177.4344 -3.7306 -70.8128 108.0222 -177.5336 -1.5213 -0.7462 175.2661 1.9744 -176.832 -174.6171 6.5765 -0.2545 179.8224 178.5806 -1.3425 -171.5215 9.0458 70.5396 -108.8931 -51.4143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</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="4.6743"
                                 y3="-0.8826"
                                 z3="-0.4179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.7876"
                                 y3="-1.8662"
                                 z3="0.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3173"
                                 y3="-3.0975"
                                 z3="0.0420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.1171" y3="1.3439" z3="1.3490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.9521"
                                 y3="0.5026"
                                 z3="-1.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.7120"
                                 y3="-1.9710"
                                 z3="-1.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.6034"
                                 y3="-0.9002"
                                 z3="0.7076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.8404"
                                 y3="1.0281"
                                 z3="2.4631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.0859"
                                 y3="-3.9736"
                                 z3="-2.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.8099"
                                 y3="2.7521"
                                 z3="-0.1143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.3138"
                                 y3="5.8261"
                                 z3="-1.5658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.2931"
                                 y3="4.4758"
                                 z3="-0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.1022"
                                 y3="-0.7153"
                                 z3="0.1637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.1376"
                                 y3="-0.1481"
                                 z3="0.6846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-1.9848"
                                 y3="2.0106"
                                 z3="-0.3012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.5148"
                                 y3="-4.3705"
                                 z3="-0.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.2190"
                                 y3="0.3605"
                                 z3="-0.4870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-6.3106"
                                 y3="-0.5796"
                                 z3="-1.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.1588"
                                 y3="-1.7256"
                                 z3="0.6893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.3684"
                                 y3="-0.5844"
                                 z3="1.3645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6162"
                                 y3="0.2918"
                                 z3="1.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.5042"
                                 y3="-2.4794"
                                 z3="-0.4413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.8254"
                                 y3="0.6097"
                                 z3="1.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.9931"
                                 y3="0.9302"
                                 z3="0.4198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.3964"
                                 y3="-3.8249"
                                 z3="-0.8713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.1603"
                                 y3="0.0458"
                                 z3="0.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.2864"
                                 y3="-1.1228"
                                 z3="1.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.1345"
                                 y3="-0.5771"
                                 z3="-0.3816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.8833"
                                 y3="3.9083"
                                 z3="-0.9339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.3617"
                                 y3="4.7336"
                                 z3="-0.7624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6395"
                                 y3="-2.3927"
                                 z3="1.4171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.2223"
                                 y3="-0.7371"
                                 z3="2.4392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.1843"
                                 y3="-3.2558"
                                 z3="-0.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.2537"
                                 y3="-1.8204"
                                 z3="-1.2820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0212"
                                 y3="-0.3832"
                                 z3="-0.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.8464"
                                 y3="0.5749"
                                 z3="-1.6544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.7302"
                                 y3="-4.2167"
                                 z3="0.6882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.1614"
                                 y3="-4.9420"
                                 z3="-0.8243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.6002"
                                 y3="-1.5731"
                                 z3="1.7673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.9622"
                                 y3="3.6052"
                                 z3="-1.9834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.7480"
                                 y3="4.5118"
                                 z3="-0.6376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.5552"
                                 y3="0.1632"
                                 z3="-1.7097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.9913"
                                 y3="-1.3239"
                                 z3="-0.9521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.1160"
                                 y3="6.3833"
                                 z3="-1.4741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 6 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.29259999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 9.577939 0.000000 4.909250 5.291925 0.000000 3.241004 8.556564 5.410468 0.000000 1.637236 10.209973 6.008264 3.287157 0.000000 1.459733 9.726585 4.757387 4.586267 2.489428 0.000000 1.459550 10.435811 5.763159 3.410142 2.491156 2.518077 0.000000 6.508675 5.203675 4.921643 4.123440 6.897930 7.393873 6.951452 0.000000 5.905279 5.837944 2.302150 7.076535 6.786957 5.240599 7.029186 6.777898 0.000000 6.586324 6.148836 5.959264 4.421041 6.288088 7.377412 7.425984 3.100983 7.035621 0.000000 8.083210 9.503355 9.067286 6.036942 7.067970 8.953763 8.853888 6.370637 9.819714 3.580367 0.000000 6.348809 8.814872 7.636118 3.872467 5.539719 7.425681 6.928352 4.751730 8.799382 2.720961 2.277637 0.000000 1.684561 7.991082 3.666791 2.376018 2.625013 2.565524 2.566324 4.885773 5.066941 5.234947 7.318214 5.500205 0.000000 4.726166 5.216283 3.023936 3.397780 5.227555 5.343374 5.517350 2.345846 4.706771 3.153911 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4.963574 5.179514 0.000000 7.925985 2.535566 4.697275 6.488733 8.278957 8.309160 8.822164 3.292927 5.596820 3.613474 7.008797 6.291699 6.311116 3.321251 2.378386 4.755308 1.381346 3.505965 5.617017 4.685142 5.822020 5.361781 2.592029 1.466451 4.908667 0.000000 8.100980 1.714979 4.234403 6.868097 8.709004 8.409191 8.899718 3.545043 5.296796 4.747191 8.256116 7.312984 6.464553 3.580169 3.657264 3.939781 2.339851 3.736975 5.491250 4.695472 6.069859 5.201494 3.020271 2.510412 4.404322 1.379006 0.000000 9.813623 1.715931 6.021127 8.647203 10.180925 9.995658 10.797835 5.395209 6.308946 5.464173 8.490422 8.184150 8.255887 5.395912 4.077164 5.244073 1.314665 1.359337 7.460436 6.733248 7.925309 6.906131 4.781324 3.575275 5.765206 2.193157 2.408826 0.000000 7.355671 7.158674 7.174612 5.271715 6.763701 8.129052 8.239749 4.453875 8.000144 1.419130 2.347403 2.429678 6.202146 4.485104 2.283610 8.327696 4.890143 7.043689 6.605299 5.526043 5.400737 6.837070 3.993659 3.454452 7.748766 4.661876 5.922640 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11.807879 9.360615 3.506585 3.522036 9.878890 11.198291 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1495319 0.0938352 0.0647542</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.81886 -18.78910 -18.78855 -18.78567 -18.76757 -18.76043 -18.75632 -14.08333 -14.05750 -14.05695 -14.04103 -14.03988 -14.00315 -10.06775 -10.04251 -10.04221 -10.02156 -10.00816 -10.00515 -9.99375 -9.98485 -9.96664 -9.96124 -9.95538 -9.93819 -7.99006 -7.74504 -6.00849 -6.00798 -6.00708 -5.76652 -5.76158 -5.75591 -1.14501 -1.05673 -1.04606 -1.03266 -1.02021 -0.99843 -0.99668 -0.98996 -0.96740 -0.95557 -0.94956 -0.93999 -0.87942 -0.86057 -0.85713 -0.83125 -0.78204 -0.77402 -0.72651 -0.71410 -0.68035 -0.66739 -0.62956 -0.61817 -0.59888 -0.58697 -0.57130 -0.56437 -0.55849 -0.53989 -0.53477 -0.51544 -0.50614 -0.50098 -0.49277 -0.49054 -0.48116 -0.47421 -0.47254 -0.46261 -0.45771 -0.44725 -0.44378 -0.43403 -0.42905 -0.42157 -0.41613 -0.41254 -0.40504 -0.39958 -0.39792 -0.39404 -0.39188 -0.38773 -0.38304 -0.37107 -0.36451 -0.35620 -0.35078 -0.34660 -0.33998 -0.33606 -0.33389 -0.32298 -0.31376 -0.30671 -0.30067 -0.28547 -0.28115 -0.27709 -0.27371 -0.27076 -0.26767 -0.25739 -0.25242 -0.24815 -0.23804 -0.23625 -0.23271 -0.22652 -0.21036 -0.19427</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.08285 -0.08207 -0.07548 -0.04380 -0.03862 -0.03134 -0.01752 -0.01405 -0.00852 0.00735 0.01489 0.02523 0.03395 0.03815 0.03991 0.04111 0.05250 0.05429 0.06314 0.06577 0.07790 0.08233 0.09889 0.10185 0.10866 0.11175 0.11607 0.12125 0.12681 0.13508 0.13954 0.14537 0.16139 0.17241 0.17788 0.18205 0.19051 0.19149 0.19768 0.20467 0.21141 0.21841 0.22734 0.22791 0.23347 0.24660 0.25064 0.25390 0.25740 0.26561 0.26739 0.27194 0.27836 0.28563 0.28859 0.29795 0.30252 0.31038 0.31092 0.31876 0.32215 0.32383 0.33918 0.34099 0.34626 0.35366 0.35887 0.37019 0.37642 0.38070 0.38904 0.39168 0.40378 0.40682 0.41343 0.41795 0.42484 0.42857 0.43716 0.45118 0.45446 0.46048 0.46590 0.48627 0.48886 0.49147 0.49661 0.50413 0.50719 0.51216 0.52049 0.52226 0.53367 0.53629 0.53756 0.54526 0.55295 0.56241 0.56909 0.57423 0.57659 0.58538 0.58769 0.59889 0.60586 0.61036 0.61461 0.62360 0.63351 0.64275 0.64781 0.65461 0.65775 0.66345 0.67306 0.69344 0.70452 0.72176 0.72434 0.73018 0.73879 0.74664 0.75281 0.75708 0.76358 0.77696 0.77849 0.78194 0.78474 0.79766 0.81201 0.81450 0.81916 0.82167 0.83160 0.83768 0.85223 0.86048 0.87088 0.87570 0.87847 0.89587 0.89872 0.90758 0.91073 0.91530 0.92946 0.93934 0.95460 0.96616 0.99118 0.99466 0.99896 1.00672 1.01573 1.03562 1.05748 1.05967 1.08529 1.09219 1.11268 1.12910 1.15492 1.16035 1.18624 1.20742 1.23266 1.25829 1.28948 1.32709 1.34296 1.37220 1.39002 1.42384 1.46947 1.50455 1.52074 1.55427 1.57644 1.62849 1.64549 1.68714 1.71870 1.73404 1.75365 1.77496 4.99306 5.01292 5.06723 5.07460 5.10552 5.20704 7.11469 7.40026 22.34148 22.35952 22.37348 22.41700 22.44656 22.46463 22.55053 22.56199 22.56485 22.61076 22.62369 22.69650 31.43068 31.43967 31.44511 31.48152 31.49455 31.55557 41.39537 41.44297 41.47773 41.49410 41.49778 41.51092 41.51666 41.52117 41.53188 41.55239 191.33283 191.66475</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
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                             rows="344">0.74094 1.22755 0.97454 1.00748 1.19834 0.22278 1.79838 1.79807 1.80031 0.20856 0.20819 0.20739 0.72808 0.72707 0.75663 0.45759 0.37952 0.29421 0.74101 1.22741 0.97672 1.00787 1.09372 0.77905 1.79685 1.80145 1.80095 0.21014 0.20934 0.20969 0.69220 0.75240 0.74221 0.42682 0.57452 0.60637 1.13222 0.85947 0.94054 0.86237 1.08429 1.19883 1.19717 0.24816 0.35298 0.38610 1.13254 0.85909 0.98713 0.83217 1.19537 1.07457 1.11036 0.34844 0.20772 0.34432 1.13231 0.85945 0.94093 0.93817 1.12966 1.11236 1.22864 0.36984 0.41091 0.45019 1.13259 0.85897 0.96588 1.00631 1.23401 1.06691 1.08942 0.44856 0.33944 0.36528 1.13260 0.85896 0.96743 1.00524 1.10289 1.22348 1.06083 0.35993 0.43232 0.33565 1.13248 0.85917 0.97683 0.84418 1.25907 1.06721 1.07060 0.41840 0.34530 0.20870 1.13247 0.85924 0.97270 0.83696 1.21921 1.13740 1.05028 0.41092 0.40615 0.22564 1.13242 0.85918 0.95781 0.92764 1.09103 1.06012 1.24957 0.30964 0.23561 0.38882 1.13227 0.85947 0.95017 0.86583 1.17875 1.08064 1.22238 0.38922 0.27995 0.44435 1.13253 0.85915 0.98084 0.83937 1.10959 1.22005 1.05604 0.26670 0.41305 0.30657 1.15943 0.83058 0.83487 0.82332 0.95302 0.97509 1.13299 0.26014 0.19236 0.37269 1.15915 0.83111 0.82538 0.71657 0.98774 1.13118 0.99979 0.16380 0.37160 0.17056 1.16012 0.82976 0.92763 0.80566 0.88066 0.92255 0.99497 0.08579 0.08052 0.23959 1.15905 0.83138 0.82226 0.71084 1.02536 1.13338 1.00549 0.27631 0.43308 0.22212 1.15967 0.83037 0.88363 0.71569 0.90934 1.05133 0.99808 -0.02330 0.20121 0.25081 1.15900 0.83143 0.81716 0.70528 1.00396 1.05695 1.11250 0.22347 0.27578 0.37863 1.17436 0.81394 0.74181 0.56814 0.81568 0.87777 0.90331 0.08709 0.02418 0.10019 1.17431 0.81404 0.73577 0.61650 0.81847 0.84322 0.95216 0.00778 0.03528 0.18855 1.17458 0.81391 0.79865 0.21915 0.86387 0.84618 0.77097 0.08724 0.08076 0.09928 1.17430 0.81413 0.74865 0.60111 0.78718 0.93153 0.91730 0.06420 0.18602 0.09074 1.17440 0.81391 0.79232 0.22264 0.86994 0.79098 0.87740 0.09392 0.13001 0.06367 1.17425 0.81378 0.76461 0.39326 0.91251 0.87269 0.83641 0.10534 0.06477 0.18469 1.17445 0.81441 0.80199 0.10329 0.83842 0.80519 0.85758 0.08599 0.13309 0.09449 1.17433 0.81397 0.76703 0.33775 0.86849 0.89116 0.84839 -0.09850 -0.01156 0.09886 1.17422 0.81404 0.74022 0.74590 0.86379 0.89342 0.92178 0.16788 0.16592 0.26829 1.17432 0.81414 0.77983 0.39744 0.88455 0.87562 0.85649 0.06873 0.22582 0.20109 1.17426 0.81413 0.75508 0.57981 0.94417 0.80038 0.90813 0.13437 0.07966 0.12896 1.17455 0.81403 0.81043 0.19200 0.89077 0.80773 0.77721 0.13065 0.12156 0.12625 0.51535 0.17810 0.50879 0.18231 0.51303 0.20076 0.51440 0.25295 0.49319 0.16202 0.45961 0.11500 0.49124 0.18003 0.48756 0.16609 0.50732 0.21509 0.51121 0.24188 0.51014 0.23491 0.48621 0.17037 0.49327 0.18165 0.47517 0.13422</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1617 -3.3803 -2.5942</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4915</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.9517 -169.6447 -197.1925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.0508 -1.5821 -28.7715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9779 4.2850 -23.2629 24.0508 -1.5821 -28.7715</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-317.7291 179.9373 3.0829 -52.2803 -9.3736 -153.2096 1.1497 38.8698 7.9968 -50.9401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9351.8029 -5641.3948 -1389.4820 708.4115 133.5288 434.0339 -326.5662 149.0609 -95.3399 -3027.0769 -2074.3411 -1490.0545 -91.3669 -19.3106 32.2002</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="5.20264"
                                 y3="-0.792886"
                                 z3="0.482507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.64169"
                                 y3="-1.527939"
                                 z3="2.149445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.757119"
                                 y3="-2.2120"
                                 z3="-1.250357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.982487"
                                 y3="1.235096"
                                 z3="2.416664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.461846"
                                 y3="0.851081"
                                 z3="-0.300566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.262462"
                                 y3="-1.933968"
                                 z3="-0.649772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.139793"
                                 y3="-0.847015"
                                 z3="1.791388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.12644"
                                 y3="-1.34397"
                                 z3="2.245826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.284285"
                                 y3="-0.495784"
                                 z3="-2.502375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.927068"
                                 y3="1.754341"
                                 z3="-0.447982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.752498"
                                 y3="3.372042"
                                 z3="-3.191809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.533631"
                                 y3="2.061462"
                                 z3="-1.435757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.446619"
                                 y3="-0.617827"
                                 z3="0.883234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.250216"
                                 y3="0.029302"
                                 z3="0.989028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.248384"
                                 y3="1.200186"
                                 z3="-0.200615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.393437"
                                 y3="-2.477725"
                                 z3="-1.918156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.682584"
                                 y3="0.247852"
                                 z3="0.369975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-7.063891"
                                 y3="0.039434"
                                 z3="0.28956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.30336"
                                 y3="-1.493988"
                                 z3="0.440683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.429403"
                                 y3="-0.64281"
                                 z3="1.464072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.696103"
                                 y3="0.243712"
                                 z3="1.745065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.961378"
                                 y3="-1.373186"
                                 z3="-1.048623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.004229"
                                 y3="-0.402721"
                                 z3="1.397023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.224293"
                                 y3="0.242057"
                                 z3="0.733994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.319376"
                                 y3="-1.623782"
                                 z3="-1.948521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.570556"
                                 y3="-0.274714"
                                 z3="1.07322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.87324"
                                 y3="-1.224634"
                                 z3="2.046863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.819669"
                                 y3="-0.270982"
                                 z3="0.782704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.891225"
                                 y3="2.424894"
                                 z3="-1.745857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.585863"
                                 y3="2.575057"
                                 z3="-2.065707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.432674"
                                 y3="-2.548527"
                                 z3="0.732916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.165086"
                                 y3="-1.245954"
                                 z3="2.350312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.774748"
                                 y3="-1.79482"
                                 z3="-1.662862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.761248"
                                 y3="-0.332209"
                                 z3="-1.354514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.306223"
                                 y3="0.811087"
                                 z3="0.314679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.215736"
                                 y3="1.280664"
                                 z3="0.202363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.340082"
                                 y3="-3.355269"
                                 z3="-1.405955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.259702"
                                 y3="-2.190915"
                                 z3="-2.365749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.180169"
                                 y3="-1.750885"
                                 z3="2.695194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.364888"
                                 y3="1.790131"
                                 z3="-2.514097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.394752"
                                 y3="3.406223"
                                 z3="-1.697681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.127034"
                                 y3="0.747786"
                                 z3="-0.438497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.910378"
                                 y3="-0.377564"
                                 z3="0.663564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.718539"
                                 y3="3.433469"
                                 z3="-3.424127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 6 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.29259999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 10.996294 0.000000 4.977886 7.278142 0.000000 3.575297 9.059923 5.502888 0.000000 1.839299 11.616833 5.693770 3.698381 0.000000 1.608634 11.265035 4.553693 4.964301 2.813930 0.000000 1.610700 11.806574 6.331553 3.833371 2.778383 2.812550 0.000000 6.593197 4.520023 4.065042 4.854282 7.396478 7.039224 7.297371 0.000000 6.253330 7.169837 2.365898 6.153429 6.299209 6.022202 7.734891 4.896332 0.000000 6.702798 6.304574 4.383167 4.874467 6.454133 7.207956 7.856357 4.110461 3.113963 0.000000 7.116951 9.665633 5.911919 6.402684 6.073919 7.413196 8.464965 7.439023 4.063289 3.600901 0.000000 5.028783 8.787645 4.347392 4.198001 4.264335 5.521360 6.331700 5.676883 3.313910 2.669281 2.326265 0.000000 1.809651 9.221115 3.785103 2.449520 2.760473 2.716546 2.851395 4.826678 5.039533 5.150578 6.307402 4.026888 0.000000 5.045697 6.203719 3.208618 3.310194 5.431340 5.626963 6.008230 2.315297 3.570897 2.535105 5.376393 3.414148 3.262968 0.000000 7.743174 4.947725 4.666693 5.849220 7.718776 8.150919 8.861186 3.703588 3.468732 1.454013 4.761249 4.070750 6.075603 3.004867 0.000000 7.218732 5.957778 2.267478 7.191969 7.790536 6.797460 8.553916 4.323822 2.345127 4.504364 6.359796 5.422606 5.893484 4.175943 4.148242 0.000000 9.940496 2.690694 6.186010 7.994805 10.184447 10.232506 10.970095 4.324220 5.305509 4.128252 7.210200 6.722438 8.191262 4.976295 2.675415 4.845905 0.000000 12.296250 2.817532 8.283025 10.338467 12.565871 12.518612 13.318354 6.402664 7.351491 6.414474 9.182709 8.999039 10.547761 7.347484 4.977623 6.585146 2.391763 0.000000 2.983138 8.126798 2.401254 3.437093 4.003103 3.184174 4.118397 3.878734 4.043997 4.666587 6.267250 4.093254 1.506835 2.614669 5.328059 4.494238 7.200168 9.493135 0.000000 3.901706 7.159158 3.206625 2.616493 4.648253 4.563745 4.726162 2.763169 4.323314 3.867200 6.185019 3.966479 2.099323 1.438013 4.437784 4.772295 6.272696 8.601219 1.592366 0.000000 2.991875 8.533526 4.331597 1.231220 3.493256 4.130827 3.612593 4.169333 5.241213 4.496534 6.159283 3.843589 1.431180 2.569032 5.398931 6.127785 7.505725 9.870041 2.207998 1.571435 0.000000 3.631375 8.249741 1.481400 4.455784 4.214289 3.372050 5.079534 4.515403 2.815356 4.299455 5.345262 3.482763 2.551192 3.007834 5.006341 3.637427 6.984440 9.232643 1.532833 2.670221 3.310418 0.000000 6.286000 4.830972 3.658477 4.428998 6.801761 6.767977 7.168680 1.273324 3.966394 2.839527 6.196153 4.531840 4.485566 1.388070 2.582572 3.930335 3.874063 6.175879 3.611869 2.446365 3.772462 3.964569 0.000000 7.502911 4.100609 4.341527 5.561300 7.779329 7.918421 8.500711 2.450795 3.844753 2.316649 5.836953 4.705321 5.737675 2.496698 1.338689 3.888629 2.485104 4.864185 4.857934 3.829555 5.023202 4.827688 1.530980 0.000000 6.090397 6.717853 1.411480 6.174975 6.501017 5.739327 7.504075 4.280444 1.257126 3.746015 5.258606 4.156631 4.818039 3.418526 3.840709 1.372497 5.283562 7.298204 3.550195 3.958070 5.120861 2.464640 3.626662 3.782321 0.000000 8.808315 2.649232 5.280233 6.857605 9.205378 9.151177 9.753675 2.914106 4.861413 3.663216 7.083650 6.148610 7.028127 3.833773 2.355022 4.305977 1.415710 3.593912 6.032381 5.028702 6.323856 6.025873 2.589839 1.481402 4.639082 0.000000 9.219827 1.797201 5.769469 7.293012 9.846971 9.551756 10.023407 2.756580 5.840153 4.876318 8.364841 7.222279 7.436571 4.437822 3.683893 4.841594 2.373859 3.855676 6.387703 5.366208 6.738204 6.606577 3.054350 2.567846 5.362123 1.393537 0.000000 11.038741 1.865368 7.152275 9.078329 11.388814 11.297396 12.015739 5.031742 6.440711 5.436366 8.500692 8.027010 9.273322 6.080810 3.985641 5.635237 1.316244 1.373913 8.221699 7.290512 8.585419 8.069281 4.856254 3.632122 6.288314 2.267801 2.509210 0.000000 7.242576 7.305148 4.946043 5.809290 6.702780 7.620298 8.523655 5.494834 3.077508 1.461303 2.385307 2.471472 5.914994 3.810689 2.393650 4.931285 4.857022 6.923521 5.508536 5.009966 5.460129 4.800925 4.229169 3.562515 4.093881 4.734332 6.049479 6.160433 0.000000 6.257081 8.566476 4.859016 5.256515 5.464707 6.648816 7.578515 6.072897 3.221475 2.362111 1.389625 1.248552 5.203334 3.990606 3.660846 5.428628 6.253396 8.396154 5.078278 4.850316 4.940674 4.302920 4.835913 4.601977 4.296910 5.937161 7.157827 7.565992 1.518763 0.000000 3.289025 8.260963 2.618034 4.177691 4.669187 3.208926 4.214052 4.050575 4.697098 5.585433 7.299287 5.173337 2.185929 3.387318 6.069319 4.655354 7.653651 9.852861 1.101897 2.274402 2.981684 2.185733 4.105829 5.429061 3.952093 6.428438 6.575995 8.561009 6.475148 6.123244 0.000000 4.471667 6.815575 3.750266 3.076192 5.466887 5.124682 5.021878 2.296000 5.119766 4.605359 7.225733 5.040748 2.784287 2.077584 4.913512 5.126706 6.352042 8.579918 2.236933 1.104114 2.220235 3.493283 2.515100 4.039127 4.563589 5.000058 5.047501 7.224595 5.872149 5.868291 2.432992 0.000000 3.391333 9.243448 2.101196 5.085871 4.009631 2.689691 4.914642 5.540793 3.427821 5.270287 5.755314 4.057444 2.884325 4.090624 6.028273 4.231466 7.994794 10.196826 2.176606 3.593717 3.971872 1.103013 5.057816 5.906284 3.111986 7.075292 7.634325 9.064595 5.590369 4.904011 2.534727 4.358650 0.000000 3.928110 8.277137 2.133715 4.262587 4.025594 3.914178 5.416029 4.724919 2.351287 3.521724 4.256137 2.405840 2.815949 2.811778 4.444870 3.856549 6.695768 8.984664 2.205980 2.854999 3.288317 1.103292 3.901768 4.536098 2.519921 5.858783 6.641780 7.876659 3.845826 3.215512 3.117730 3.862133 1.805960 0.000000 5.155171 6.649442 3.433905 3.429360 5.192357 5.747156 6.241835 3.228951 3.161077 1.729852 4.364987 2.476690 3.496732 1.033959 2.634946 4.323272 5.020806 7.410443 3.052507 2.167130 2.842436 3.060911 2.088560 2.627381 3.382608 4.096800 4.961102 6.238308 2.878205 2.975908 3.997965 3.018752 4.098175 2.492073 0.000000 2.324749 12.340094 6.641204 3.919069 1.002911 3.459585 2.656649 8.060521 7.260968 7.187974 6.763227 5.021473 3.425764 6.145907 8.474089 8.747663 10.948433 13.337794 4.802309 5.310428 3.980328 5.167925 7.509254 8.520295 7.467918 9.947317 10.557752 12.148884 7.457461 6.206050 5.408858 6.042065 4.977757 4.986751 5.929204 0.000000 7.275940 5.872293 2.393643 7.373497 8.073505 6.795992 8.512512 4.174502 3.239367 5.215017 7.268072 6.131891 5.970468 4.440756 4.798961 1.017487 5.225775 6.867370 4.488776 4.823332 6.258784 3.867296 4.084974 4.278079 2.081890 4.539950 4.783141 5.862572 5.807519 6.270032 4.411269 4.983434 4.408268 4.331257 4.798898 9.009381 0.000000 8.108859 5.680172 3.216482 7.879693 8.552252 7.719686 9.467807 4.823715 2.606608 4.584626 6.379829 5.773817 6.752229 4.741686 4.023370 1.016373 4.393419 5.924977 5.402157 5.538379 6.883763 4.496778 4.351126 3.940687 2.064118 4.149298 4.796701 5.125648 4.854141 5.558935 5.634536 5.904519 5.098689 4.543724 4.772911 9.512103 1.767095 0.000000 8.722685 2.531133 5.593052 6.853612 9.509428 9.082970 9.407207 2.141334 6.080801 5.219447 8.738824 7.336120 6.962854 4.224643 4.238249 5.000370 3.414505 4.906691 5.934467 4.898126 6.277877 6.371367 2.870106 2.954965 5.455674 2.227618 1.085182 3.579761 6.511477 7.454056 5.999232 4.388068 7.379405 6.544492 4.938166 10.182707 4.772775 5.162754 0.000000 7.667074 7.144876 4.702872 6.596979 7.237805 7.827285 9.044997 5.704062 2.528487 2.112297 2.728564 3.104489 6.363231 4.240397 2.545741 4.309356 4.658713 6.588177 5.742143 5.436275 6.084695 4.818529 4.498392 3.699352 3.614937 4.690139 6.015230 5.912881 1.103391 2.150021 6.617290 6.267460 5.541936 3.952428 3.428281 8.068740 5.263433 4.083066 6.555208 0.000000 8.118579 7.561932 6.032834 6.387633 7.449404 8.598504 9.329148 6.179610 4.135980 2.123485 2.616156 3.233020 6.803894 4.618217 2.799373 5.888078 5.006031 6.886475 6.500823 5.862354 6.212010 5.876022 4.923186 4.075921 5.149787 5.095225 6.450531 6.265304 1.104024 2.179247 7.484387 6.676958 6.666093 4.904485 3.698330 8.126974 6.768003 5.702842 7.005771 1.810852 0.000000 12.459646 3.752681 8.460456 10.516266 12.590059 12.678173 13.547121 6.898417 7.254604 6.281148 8.749541 8.816314 10.743092 7.548369 4.905353 6.742955 2.622765 1.017751 9.732977 8.875029 10.075518 9.352540 6.494732 5.066298 7.365373 3.997416 4.544737 2.058743 6.588414 8.091694 10.179682 8.972832 10.296077 9.000391 7.471586 13.368776 7.159598 6.003431 5.625044 6.212643 6.442972 0.000000 13.120842 2.945870 9.063871 11.150271 13.463116 13.329327 14.103179 7.032731 8.257992 7.385606 10.196512 9.977239 11.361662 8.177210 5.940899 7.317545 3.300908 1.015040 10.276990 9.377775 10.679563 10.068485 6.945033 5.720179 8.123999 4.360327 4.350807 2.096811 7.932691 9.399628 10.568662 9.271637 11.026912 9.880033 8.309461 14.230584 7.504560 6.662966 5.328077 7.592093 7.895942 1.759141 0.000000 6.727765 10.481090 6.125433 6.367515 5.517037 7.004700 8.066698 7.941423 4.505547 4.321590 0.995480 2.422852 6.160569 5.763702 5.578087 6.847960 8.094303 10.121365 6.289563 6.371353 6.152294 5.367114 6.735971 6.559040 5.648566 7.870913 9.104814 9.393879 3.262619 1.965993 7.319513 7.453016 5.617173 4.297144 4.780188 6.165288 7.714605 6.969954 9.397923 3.610573 3.560048 9.714476 11.133249 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2350010 0.0733059 0.0664535</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= 323 323 323 323 323 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 23436 NPrTT= 119986 LenC2= 18361 LenP2D= 54927.</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= 344 RedAO= T EigKep= 1.30D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 318 318 318 318 318 MxSgAt= 44 MxSgA2= 44.</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">-2339.17883824844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.88854707983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.290291168604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.57900049814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.690453418309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.80534539435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226344896206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.13431657065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328971176300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.20187316543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067556594780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.21615667416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014283508729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22052790844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004371234283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22108842940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000560520958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22113874563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050316226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22115431874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015573117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098585030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000168468445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098270338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003146917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098700684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004303457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098698821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098710894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098711463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098711534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098711545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22098711541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-2340.22098712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.334900176973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.242118112107e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.291754950565e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1781557572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378462 IEndB=      378462 NGot=  4160749568 MDV=  2399723637</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2399723637 LenY=  2399604860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.42421641e+00 -1.32989349e+00 -1.02062593e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 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">-0.037186431 0.034772894 -0.001052418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023670443 -0.063095689 0.029715884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009796575 0.002399667 0.036017065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007278312 0.032351949 0.011037818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012745555 0.071471415 -0.034062380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978787 -0.122036867 -0.100645527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.098889481 -0.004729598 0.123273400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013511337 0.010110783 0.059145420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015550365 -0.001715935 -0.042029096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029417177 -0.008025034 0.019256903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014231119 0.019380975 -0.022445611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030049606 -0.006134768 0.022266922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029571038 0.020529886 0.005831035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015047673 -0.008545485 0.017105190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030321570 0.009787032 -0.018475293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007504925 -0.001682258 0.012949356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711979 0.012945219 -0.009423731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021460345 -0.003035680 -0.010880675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010868206 -0.026072947 -0.014312000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007939701 0.010891113 -0.002441675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008094691 0.004199080 0.003260142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014245404 -0.003907712 -0.013004010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015486725 -0.012316280 -0.041034619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805778 -0.017256906 -0.003730100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028899710 -0.016546503 0.011644375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025919077 0.015732720 0.005541069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031129212 0.004215763 0.012785470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019375202 0.028552681 -0.030897700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693000 0.014246737 -0.012541293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012286693 -0.016328035 0.003995591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313412 -0.003486541 0.003406265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005522169 0.004863241 0.003018937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005142136 -0.001162352 -0.006219143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003176147 0.004749342 -0.005399059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002272693 -0.001383776 -0.003640506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006079986 -0.002016729 0.000002741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666281 0.002194624 0.003197799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003151833 0.000514027 -0.006177722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002655608 0.000750490 0.002824911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005071718 0.002481074 -0.008024752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207046 0.004437320 -0.003760049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005570103 0.004572386 0.000332863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342854 -0.001893079 0.001333902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009333242 0.005221755 0.002254302</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.123273400</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026421825</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35226836708</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35264566041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377293322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35261407122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031589183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35264843927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034368043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287129666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222857396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35286632275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004973915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287241369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006090941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287214584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287264977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287267421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287267612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287267641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287267656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35287267650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-2340.35287268</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331778849458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.248289013458e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.325562177606e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1781557572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      378462 IEndB=      378462 NGot=  4160749568 MDV=  2399723637</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2399723637 LenY=  2399604860</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  59340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="344">-88.357703 -88.127947 -18.836489 -18.834212 -18.824498 -18.814543 -18.810094 -18.808959 -18.791721 -18.791087 -18.761444 -18.755822 -14.086378 -14.074527 -14.043049 -14.041598 -14.040784 -14.003893 -10.065677 -10.063766 -10.045235 -10.029491 -10.012129 -9.987119 -9.984456 -9.983593 -9.978053 -9.968793 -9.961882 -9.936375 -7.946077 -7.729355 -5.965491 -5.964720 -5.964091 -5.751188 -5.747100 -5.740518 -1.043802 -1.036933 -1.020782 -1.017037 -1.000422 -0.970466 -0.961999 -0.943615 -0.942269 -0.928181 -0.915477 -0.913583 -0.861321 -0.853104 -0.851863 -0.825863 -0.739065 -0.738125 -0.711287 -0.701866 -0.674316 -0.655365 -0.611755 -0.601759 -0.581100 -0.564925 -0.561577 -0.557180 -0.545401 -0.529887 -0.521121 -0.511177 -0.499005 -0.493108 -0.490393 -0.478375 -0.469540 -0.464936 -0.460692 -0.449064 -0.443627 -0.442151 -0.436571 -0.434693 -0.417517 -0.410437 -0.406303 -0.403870 -0.396286 -0.392452 -0.390296 -0.387155 -0.383332 -0.382036 -0.375886 -0.370892 -0.361908 -0.357189 -0.355359 -0.342288 -0.332830 -0.318042 -0.308958 -0.302488 -0.300281 -0.298480 -0.295492 -0.283101 -0.276747 -0.272776 -0.270539 -0.263072 -0.259121 -0.258321 -0.254727 -0.250377 -0.246633 -0.236454 -0.234229 -0.232281 -0.220304 -0.193429 -0.147708 -0.112391 -0.094874 -0.071849 -0.060579 -0.050299 -0.042197 -0.033633 -0.023227 -0.011619 -0.005542 -0.003288 0.013494 0.020889 0.027118 0.038786 0.055390 0.059692 0.065316 0.069042 0.083323 0.088603 0.091685 0.096657 0.106203 0.108176 0.110480 0.116643 0.126569 0.129208 0.135704 0.145590 0.153874 0.155723 0.166372 0.167679 0.176706 0.182587 0.189317 0.201686 0.208700 0.212751 0.222452 0.230531 0.236939 0.241407 0.250338 0.252055 0.263359 0.270066 0.278319 0.279869 0.286895 0.290991 0.294930 0.300453 0.302768 0.309656 0.311500 0.321508 0.325645 0.333129 0.336510 0.346040 0.347090 0.352911 0.360820 0.365903 0.369593 0.375146 0.384318 0.385367 0.399605 0.403133 0.410407 0.412618 0.417273 0.419493 0.429177 0.442160 0.452048 0.462401 0.464806 0.469165 0.474434 0.481321 0.486153 0.488349 0.496407 0.500114 0.503844 0.509583 0.522924 0.525824 0.535907 0.540533 0.553935 0.565495 0.568728 0.570421 0.575971 0.578651 0.599525 0.604295 0.612809 0.622318 0.626299 0.642705 0.648387 0.652491 0.656180 0.661794 0.668947 0.677415 0.691622 0.703619 0.713628 0.717271 0.720273 0.733851 0.741639 0.751264 0.751636 0.759319 0.764583 0.772118 0.781525 0.787173 0.802817 0.812995 0.817886 0.831069 0.834705 0.844027 0.857456 0.863123 0.872149 0.880127 0.892719 0.898860 0.904223 0.909671 0.915197 0.918014 0.936601 0.948392 0.962862 0.967207 0.981243 0.997924 1.004016 1.014058 1.029870 1.040011 1.056180 1.079590 1.083681 1.088482 1.099487 1.106211 1.122650 1.164633 1.165108 1.209582 1.224790 1.255520 1.268848 1.301952 1.317438 1.330331 1.342958 1.351150 1.393452 1.401212 1.421496 1.449248 1.525634 1.561103 1.587519 1.619747 1.646996 1.681961 1.697550 1.715248 1.750644 1.759769 4.979485 5.012461 5.034065 5.077119 5.102379 5.188822 7.137151 7.399995 22.302580 22.343623 22.351592 22.398372 22.436318 22.471218 22.535816 22.539901 22.590037 22.606491 22.614289 22.684729 31.428953 31.435470 31.441780 31.478489 31.513415 31.554912 41.330214 41.394826 41.427875 41.441709 41.482091 41.488844 41.501996 41.519959 41.526704 41.557620 191.343651 191.653648</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">121.099032 121.095961 29.116648 29.115981 29.118450 29.116254 29.117956 29.117825 29.116930 29.116617 29.117233 29.117302 22.044412 22.046519 22.046665 22.043523 22.045880 22.045685 15.960383 15.957672 15.956683 15.957253 15.956789 15.958463 15.956520 15.956714 15.953195 15.957519 15.955574 15.953561 18.410749 18.392189 17.473261 17.478423 17.480714 17.454625 17.459550 17.470864 2.494649 2.550865 2.423438 2.480950 2.617054 2.456670 2.854907 2.746459 2.759685 2.862009 2.044733 1.881406 2.178868 2.078899 1.949552 2.084137 2.156383 2.124674 1.791178 1.757813 1.984203 2.213113 1.824346 2.024943 1.955214 1.620055 1.843161 1.877068 1.712152 1.761806 1.495829 1.631369 1.870850 2.023982 1.549686 1.562305 1.474640 1.680729 1.390740 1.712489 2.021868 2.064466 2.292798 2.310743 1.719729 1.712987 1.813335 1.795712 2.068223 1.964762 2.006929 1.931495 1.945829 1.466665 1.666147 1.860348 1.998470 1.826113 2.045368 2.000652 1.752811 2.104405 2.132477 1.626283 2.261420 2.282320 2.285722 2.321354 2.323832 2.111297 2.113714 2.220030 2.265239 2.221500 2.263998 2.057417 2.434476 1.988829 2.187396 2.145408 2.300014 1.734262 3.614358 2.007188 2.959519 2.300926 2.787524 1.975759 2.901439 2.111213 2.417114 2.243704 2.836150 2.693498 2.121725 1.904924 1.918029 1.611961 1.853259 1.942405 2.019111 2.169114 1.792343 1.626839 1.698065 1.918148 1.583088 1.541376 1.708875 2.008804 1.995408 1.725291 1.931630 1.811879 2.051798 2.004258 1.958096 1.514956 1.914910 1.953611 1.655509 1.507709 1.878552 1.649014 1.788782 1.660649 1.852254 1.612766 1.618151 1.910354 1.741855 1.716726 1.834246 1.766989 1.571062 1.914521 1.851867 1.767613 1.871321 1.801657 1.744076 2.354150 2.068521 1.967821 1.842644 1.939989 2.315732 1.998485 2.155455 1.708999 1.960236 2.422294 2.038542 2.219283 2.082014 2.100103 2.325111 2.381976 2.261081 1.966672 2.577192 2.224390 2.131273 2.847697 2.594846 2.376120 2.593142 2.644838 2.476990 3.006414 2.500118 2.653191 2.423372 2.512588 2.572854 2.849936 2.331778 2.549936 2.498043 2.517634 2.343656 2.418308 2.391598 2.250759 2.381800 2.448328 2.364628 2.321936 2.380834 2.616660 2.440892 2.403172 2.343305 2.353621 2.528827 2.612746 2.643402 2.590241 2.529993 2.639381 2.633759 2.533625 2.586067 2.559987 2.701531 2.648909 2.713025 2.697869 2.767438 2.651228 2.685390 2.801210 2.763448 2.920503 2.902985 2.918793 2.772818 2.735418 2.797263 2.841680 2.834038 2.857057 2.993826 3.073979 2.862313 2.691659 2.821934 2.906824 2.947529 2.957646 2.862629 2.933640 2.862244 2.701461 2.914113 2.945784 3.070819 2.920373 2.924917 2.850502 2.760998 2.827835 2.879437 3.059097 3.081702 3.048421 3.100024 4.185555 3.531896 3.159951 3.075352 3.415874 3.329981 3.268353 3.734958 4.422382 3.935599 4.090914 4.231745 4.166983 4.692548 5.040176 4.572207 5.084031 5.117922 5.172638 5.102548 5.228783 13.801854 13.839120 13.868368 13.839759 13.892512 13.873532 29.644728 29.767447 57.410764 57.403609 57.400919 57.410159 57.401088 57.409826 57.392287 57.389934 57.394850 57.379790 57.400855 57.386496 80.073595 80.072499 80.074856 80.066501 80.072040 80.067334 105.861619 105.854647 105.854653 105.850809 105.844763 105.845888 105.845997 105.842122 105.846860 105.842879 495.146537 495.242472</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.331778849458D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42542.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T05:34:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O O O O O O N N N N N N C C 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="44">1.264369 0.351278 -0.262142 -0.091710 -0.572442 -0.507369 -0.479323 -0.181935 -0.250972 -0.211852 -0.403035 -0.183902 -0.534478 -0.356878 0.072747 -0.619281 0.023170 -0.564169 -0.106475 -0.186060 0.245415 -0.315141 0.170811 -0.122297 0.291092 0.310087 -0.755478 -0.278018 -0.318951 0.154824 0.306545 0.308907 0.286209 0.232642 0.344786 0.425388 0.328729 0.346351 0.277587 0.246917 0.254951 0.343417 0.325079 0.390609</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="115">-18.81454 -18.81009 -18.80896 -18.79172 -18.79109 -18.76144 -18.75582 -14.08638 -14.07453 -14.04305 -14.04160 -14.04078 -14.00389 -10.06568 -10.06377 -10.04523 -10.02949 -10.01213 -9.98712 -9.98446 -9.98359 -9.97805 -9.96879 -9.96188 -9.93637 -7.94608 -7.72935 -5.96549 -5.96472 -5.96409 -5.75119 -5.74710 -5.74052 -1.04380 -1.03693 -1.02078 -1.01704 -1.00042 -0.97047 -0.96200 -0.94362 -0.94227 -0.92818 -0.91548 -0.91358 -0.86132 -0.85310 -0.85186 -0.82586 -0.73907 -0.73812 -0.71129 -0.70187 -0.67432 -0.65537 -0.61176 -0.60176 -0.58110 -0.56493 -0.56158 -0.55718 -0.54540 -0.52989 -0.52112 -0.51118 -0.49900 -0.49311 -0.49039 -0.47838 -0.46954 -0.46494 -0.46069 -0.44906 -0.44363 -0.44215 -0.43657 -0.43469 -0.41752 -0.41044 -0.40630 -0.40387 -0.39629 -0.39245 -0.39030 -0.38715 -0.38333 -0.38204 -0.37589 -0.37089 -0.36191 -0.35719 -0.35536 -0.34229 -0.33283 -0.31804 -0.30896 -0.30249 -0.30028 -0.29848 -0.29549 -0.28310 -0.27675 -0.27278 -0.27054 -0.26307 -0.25912 -0.25832 -0.25473 -0.25038 -0.24663 -0.23645 -0.23423 -0.23228 -0.22030 -0.19343</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.14771 -0.11239 -0.09487 -0.07185 -0.06058 -0.05030 -0.04220 -0.03363 -0.02323 -0.01162 -0.00554 -0.00329 0.01349 0.02089 0.02712 0.03879 0.05539 0.05969 0.06532 0.06904 0.08332 0.08860 0.09169 0.09666 0.10620 0.10818 0.11048 0.11664 0.12657 0.12921 0.13570 0.14559 0.15387 0.15572 0.16637 0.16768 0.17671 0.18259 0.18932 0.20169 0.20870 0.21275 0.22245 0.23053 0.23694 0.24141 0.25034 0.25205 0.26336 0.27007 0.27832 0.27987 0.28689 0.29099 0.29493 0.30045 0.30277 0.30966 0.31150 0.32151 0.32564 0.33313 0.33651 0.34604 0.34709 0.35291 0.36082 0.36590 0.36959 0.37515 0.38432 0.38537 0.39960 0.40313 0.41041 0.41262 0.41727 0.41949 0.42918 0.44216 0.45205 0.46240 0.46481 0.46917 0.47443 0.48132 0.48615 0.48835 0.49641 0.50011 0.50384 0.50958 0.52292 0.52582 0.53591 0.54053 0.55393 0.56549 0.56873 0.57042 0.57597 0.57865 0.59952 0.60430 0.61281 0.62232 0.62630 0.64270 0.64839 0.65249 0.65618 0.66179 0.66895 0.67742 0.69162 0.70362 0.71363 0.71727 0.72027 0.73385 0.74164 0.75126 0.75164 0.75932 0.76458 0.77212 0.78153 0.78717 0.80282 0.81300 0.81789 0.83107 0.83470 0.84403 0.85746 0.86312 0.87215 0.88013 0.89272 0.89886 0.90422 0.90967 0.91520 0.91801 0.93660 0.94839 0.96286 0.96721 0.98124 0.99792 1.00402 1.01406 1.02987 1.04001 1.05618 1.07959 1.08368 1.08848 1.09949 1.10621 1.12265 1.16463 1.16511 1.20958 1.22479 1.25552 1.26885 1.30195 1.31744 1.33033 1.34296 1.35115 1.39345 1.40121 1.42150 1.44925 1.52563 1.56110 1.58752 1.61975 1.64700 1.68196 1.69755 1.71525 1.75064 1.75977 4.97948 5.01246 5.03407 5.07712 5.10238 5.18882 7.13715 7.39999 22.30258 22.34362 22.35159 22.39837 22.43632 22.47122 22.53582 22.53990 22.59004 22.60649 22.61429 22.68473 31.42895 31.43547 31.44178 31.47849 31.51341 31.55491 41.33021 41.39483 41.42788 41.44171 41.48209 41.48884 41.50200 41.51996 41.52670 41.55762 191.34365 191.65365</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.29259999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N6O10S2)]</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="5.20264"
                        y3="-0.79289"
                        z3="0.48251"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.64169"
                        y3="-1.52794"
                        z3="2.14945"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.75712"
                        y3="-2.2120"
                        z3="-1.25036"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.98249"
                        y3="1.2351"
                        z3="2.41666"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.46185"
                        y3="0.85108"
                        z3="-0.30057"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.26246"
                        y3="-1.93397"
                        z3="-0.64977"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.13979"
                        y3="-0.84702"
                        z3="1.79139"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.12644"
                        y3="-1.34397"
                        z3="2.24583"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.28429"
                        y3="-0.49578"
                        z3="-2.50238"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.92707"
                        y3="1.75434"
                        z3="-0.44798"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.7525"
                        y3="3.37204"
                        z3="-3.19181"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.53363"
                        y3="2.06146"
                        z3="-1.43576"/>
                  <atom elementType="N"
                        id="a13"
                        x3="3.44662"
                        y3="-0.61783"
                        z3="0.88323"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.25022"
                        y3="0.0293"
                        z3="0.98903"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.24838"
                        y3="1.20019"
                        z3="-0.20062"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.39344"
                        y3="-2.47773"
                        z3="-1.91816"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-4.68258"
                        y3="0.24785"
                        z3="0.36998"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-7.06389"
                        y3="0.03943"
                        z3="0.28956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.30336"
                        y3="-1.49399"
                        z3="0.44068"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.4294"
                        y3="-0.64281"
                        z3="1.46407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.6961"
                        y3="0.24371"
                        z3="1.74507"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.96138"
                        y3="-1.37319"
                        z3="-1.04862"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.00423"
                        y3="-0.40272"
                        z3="1.39702"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.22429"
                        y3="0.24206"
                        z3="0.73399"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.31938"
                        y3="-1.62378"
                        z3="-1.94852"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.57056"
                        y3="-0.27471"
                        z3="1.07322"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.87324"
                        y3="-1.22463"
                        z3="2.04686"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.81967"
                        y3="-0.27098"
                        z3="0.7827"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.89123"
                        y3="2.42489"
                        z3="-1.74586"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.58586"
                        y3="2.57506"
                        z3="-2.06571"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.43267"
                        y3="-2.54853"
                        z3="0.73292"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.16509"
                        y3="-1.24595"
                        z3="2.35031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.77475"
                        y3="-1.79482"
                        z3="-1.66286"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.76125"
                        y3="-0.33221"
                        z3="-1.35451"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.30622"
                        y3="0.81109"
                        z3="0.31468"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.21574"
                        y3="1.28066"
                        z3="0.20236"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.34008"
                        y3="-3.35527"
                        z3="-1.40596"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.2597"
                        y3="-2.19091"
                        z3="-2.36575"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.18017"
                        y3="-1.75089"
                        z3="2.69519"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.36489"
                        y3="1.79013"
                        z3="-2.5141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.39475"
                        y3="3.40622"
                        z3="-1.69768"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.12703"
                        y3="0.74779"
                        z3="-0.4385"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.91038"
                        y3="-0.37756"
                        z3="0.66356"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.71854"
                        y3="3.43347"
                        z3="-3.42413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 N 6 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.29259999999994</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/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;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-25721.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=000055568-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">000055568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 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="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="44">0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 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="44">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 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">0.000258 0.000059 0.136891 0.026009</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">-1.899884e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3485.1962605134</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">800</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">120</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="5.20264"
                                 y3="-0.792886"
                                 z3="0.482507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.64169"
                                 y3="-1.527939"
                                 z3="2.149445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.757119"
                                 y3="-2.2120"
                                 z3="-1.250357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.982487"
                                 y3="1.235096"
                                 z3="2.416664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.461846"
                                 y3="0.851081"
                                 z3="-0.300566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.262462"
                                 y3="-1.933968"
                                 z3="-0.649772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.139793"
                                 y3="-0.847015"
                                 z3="1.791388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.12644"
                                 y3="-1.34397"
                                 z3="2.245826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.284285"
                                 y3="-0.495784"
                                 z3="-2.502375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.927068"
                                 y3="1.754341"
                                 z3="-0.447982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.752498"
                                 y3="3.372042"
                                 z3="-3.191809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.533631"
                                 y3="2.061462"
                                 z3="-1.435757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.446619"
                                 y3="-0.617827"
                                 z3="0.883234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.250216"
                                 y3="0.029302"
                                 z3="0.989028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.248384"
                                 y3="1.200186"
                                 z3="-0.200615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.393437"
                                 y3="-2.477725"
                                 z3="-1.918156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.682584"
                                 y3="0.247852"
                                 z3="0.369975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-7.063891"
                                 y3="0.039434"
                                 z3="0.28956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.30336"
                                 y3="-1.493988"
                                 z3="0.440683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.429403"
                                 y3="-0.64281"
                                 z3="1.464072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.696103"
                                 y3="0.243712"
                                 z3="1.745065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.961378"
                                 y3="-1.373186"
                                 z3="-1.048623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.004229"
                                 y3="-0.402721"
                                 z3="1.397023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.224293"
                                 y3="0.242057"
                                 z3="0.733994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.319376"
                                 y3="-1.623782"
                                 z3="-1.948521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.570556"
                                 y3="-0.274714"
                                 z3="1.07322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.87324"
                                 y3="-1.224634"
                                 z3="2.046863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.819669"
                                 y3="-0.270982"
                                 z3="0.782704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.891225"
                                 y3="2.424894"
                                 z3="-1.745857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.585863"
                                 y3="2.575057"
                                 z3="-2.065707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.432674"
                                 y3="-2.548527"
                                 z3="0.732916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.165086"
                                 y3="-1.245954"
                                 z3="2.350312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.774748"
                                 y3="-1.79482"
                                 z3="-1.662862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.761248"
                                 y3="-0.332209"
                                 z3="-1.354514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.306223"
                                 y3="0.811087"
                                 z3="0.314679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.215736"
                                 y3="1.280664"
                                 z3="0.202363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.340082"
                                 y3="-3.355269"
                                 z3="-1.405955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.259702"
                                 y3="-2.190915"
                                 z3="-2.365749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.180169"
                                 y3="-1.750885"
                                 z3="2.695194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.364888"
                                 y3="1.790131"
                                 z3="-2.514097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.394752"
                                 y3="3.406223"
                                 z3="-1.697681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.127034"
                                 y3="0.747786"
                                 z3="-0.438497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.910378"
                                 y3="-0.377564"
                                 z3="0.663564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.718539"
                                 y3="3.433469"
                                 z3="-3.424127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 6 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.29259999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 10.996294 0.000000 4.977887 7.278142 0.000000 3.575298 9.059923 5.502888 0.000000 1.839298 11.616833 5.693771 3.698382 0.000000 1.608634 11.265035 4.553693 4.964301 2.813929 0.000000 1.610700 11.806575 6.331554 3.833372 2.778383 2.812550 0.000000 6.593197 4.520024 4.065042 4.854281 7.396477 7.039223 7.297371 0.000000 6.253330 7.169837 2.365897 6.153429 6.299209 6.022202 7.734891 4.896331 0.000000 6.702798 6.304574 4.383167 4.874467 6.454133 7.207956 7.856358 4.110460 3.113963 0.000000 7.116951 9.665632 5.911919 6.402684 6.073919 7.413196 8.464966 7.439022 4.063289 3.600901 0.000000 5.028784 8.787645 4.347392 4.198001 4.264335 5.521360 6.331701 5.676883 3.313910 2.669281 2.326265 0.000000 1.809651 9.221115 3.785103 2.449520 2.760473 2.716546 2.851396 4.826677 5.039532 5.150578 6.307402 4.026889 0.000000 5.045697 6.203719 3.208618 3.310195 5.431341 5.626962 6.008230 2.315297 3.570896 2.535105 5.376392 3.414149 3.262968 0.000000 7.743174 4.947724 4.666693 5.849220 7.718777 8.150918 8.861186 3.703588 3.468732 1.454013 4.761249 4.070750 6.075604 3.004866 0.000000 7.218732 5.957779 2.267478 7.191969 7.790536 6.797460 8.553916 4.323822 2.345127 4.504364 6.359796 5.422606 5.893484 4.175943 4.148242 0.000000 9.940496 2.690693 6.186010 7.994805 10.184447 10.232505 10.970095 4.324220 5.305509 4.128252 7.210200 6.722438 8.191262 4.976294 2.675414 4.845906 0.000000 12.296250 2.817532 8.283025 10.338467 12.565871 12.518612 13.318354 6.402664 7.351491 6.414474 9.182709 8.999039 10.547761 7.347484 4.977622 6.585146 2.391762 0.000000 2.983139 8.126798 2.401254 3.437094 4.003103 3.184173 4.118397 3.878734 4.043997 4.666587 6.267250 4.093255 1.506835 2.614669 5.328059 4.494237 7.200168 9.493135 0.000000 3.901706 7.159158 3.206626 2.616492 4.648253 4.563745 4.726162 2.763168 4.323314 3.867200 6.185019 3.966479 2.099323 1.438014 4.437785 4.772296 6.272696 8.601220 1.592366 0.000000 2.991875 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6.969954 9.397923 3.610573 3.560048 9.714476 11.133249 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N6O10S2</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="-5.090969"
                                 y3="-1.008348"
                                 z3="0.068122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.852642"
                                 y3="-2.054802"
                                 z3="-0.178429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.742147"
                                 y3="-0.385829"
                                 z3="2.408971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.789149"
                                 y3="-0.955703"
                                 z3="-2.66713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.434772"
                                 y3="0.652286"
                                 z3="-0.643996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.202515"
                                 y3="-0.930459"
                                 z3="1.670993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.938062"
                                 y3="-2.076228"
                                 z3="-0.790028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.350896"
                                 y3="-2.28793"
                                 z3="-0.510918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.179003"
                                 y3="1.753296"
                                 z3="1.992923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.910703"
                                 y3="1.7653"
                                 z3="-1.03383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.97941"
                                 y3="4.776514"
                                 z3="-0.462387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.61575"
                                 y3="2.54927"
                                 z3="-0.676776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.316171"
                                 y3="-1.079161"
                                 z3="-0.278165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.133565"
                                 y3="-0.525751"
                                 z3="-0.738294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.256471"
                                 y3="1.295477"
                                 z3="-0.746899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="1.36439"
                                 y3="0.068839"
                                 z3="3.114119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="4.741938"
                                 y3="0.390218"
                                 z3="-0.345894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="7.116422"
                                 y3="0.460969"
                                 z3="-0.067785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.187207"
                                 y3="-1.261829"
                                 z3="0.702969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.264816"
                                 y3="-1.400648"
                                 z3="-0.587595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.527838"
                                 y3="-1.098759"
                                 z3="-1.472494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.947161"
                                 y3="-0.052873"
                                 z3="1.614221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.153656"
                                 y3="-1.037834"
                                 z3="-0.651303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.313787"
                                 y3="-0.038843"
                                 z3="-0.655296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.273579"
                                 y3="0.592578"
                                 z3="2.466372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.689769"
                                 y3="-0.550477"
                                 z3="-0.456665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.075494"
                                 y3="-1.887789"
                                 z3="-0.387675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.914156"
                                 y3="-0.190582"
                                 z3="-0.20073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.775365"
                                 y3="3.174337"
                                 z3="-0.670919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.722409"
                                 y3="3.419178"
                                 z3="-0.612877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.275462"
                                 y3="-2.189503"
                                 z3="1.291022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.93019"
                                 y3="-2.444454"
                                 z3="-0.720119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.790717"
                                 y3="0.071715"
                                 z3="2.313883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.788889"
                                 y3="0.880375"
                                 z3="1.047429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.249968"
                                 y3="0.492635"
                                 z3="-0.873979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.162246"
                                 y3="0.517146"
                                 z3="-1.32101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.362894"
                                 y3="-0.899679"
                                 z3="3.42597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.193105"
                                 y3="0.647037"
                                 z3="3.223366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.437712"
                                 y3="-2.763768"
                                 z3="-0.446974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.209869"
                                 y3="3.352404"
                                 z3="0.327566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.26097"
                                 y3="3.823767"
                                 z3="-1.420114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.116814"
                                 y3="1.477864"
                                 z3="-0.109499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.99411"
                                 y3="-0.041503"
                                 z3="0.01878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.959766"
                                 y3="4.92934"
                                 z3="-0.381602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 6 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.29259999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8,16,19,24H,1-2,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,29,27,26,19,30,24,20,23,21,28,25,18,16,17,14,15,13,11,12,8,4,9,5,6,7,3,10,2,1/E:(25,26)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.2,20.1,21.1,22.1,23.1,25.1,26.1/rA:44SSOO1OO1O1O1O1OOO1NNN2NN2NCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s1;;s10;;;;s13;s14s19;s4s13s20;s3s19;s8s14;s15s23;s3s9s16;s17s24;s2s26;s2s17s18;s10;s11s12s29;s19;s20;s22;s22;s14;s5;s16;s16;s27;s29;s29;s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2350010 0.0733059 0.0664535</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= 23436 NPrTT= 119986 LenC2= 18361 LenP2D= 54927.</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= 344 RedAO= T EigKep= 1.30D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 316 316 316 316 316 MxSgAt= 44 MxSgA2= 44.</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">-2339.29009887520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.75075724021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.539341634992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.33901465698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.588257416772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.97539511431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636380457330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.17502870590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199633591596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.31230539478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137276688871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.34358837965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031282984870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35030401595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006715636301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35237784976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002073833815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35266660020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288750440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35273772493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071124730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35274998822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012263293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281401031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064022089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281313830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000872014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281329004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281734307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004053025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281794503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000601967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281797447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281797630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281797656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281797670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35281797661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000087</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">-2340.35281798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331779147508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.248289088683e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.325562660834e+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=      378334 IEndB=      378334 NGot=   402653184 MDV=   402410171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410171 LenY=   402291394</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652396 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 8.07D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 6.72D+02 4.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 3.12D+00 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 4.20D-03 7.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.42D-06 8.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.38D-10 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 4.07D-14 2.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 2.80D-16 1.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 690 with 135 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 271.66 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">388.267 -22.450 257.188 16.807 -7.095 169.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">633.028 -74.454 670.757 37.915 -35.694 371.704</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">PT10633.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T06:18:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-88.35770 -88.12794 -18.83649 -18.83421 -18.82451 -18.81455 -18.81010 -18.80895 -18.79172 -18.79108 -18.76146 -18.75579 -14.08636 -14.07452 -14.04305 -14.04157 -14.04081 -14.00389 -10.06570 -10.06376 -10.04522 -10.02946 -10.01212 -9.98711 -9.98444 -9.98359 -9.97804 -9.96879 -9.96189 -9.93637 -7.94607 -7.72935 -5.96549 -5.96472 -5.96409 -5.75118 -5.74709 -5.74051 -1.04380 -1.03693 -1.02079 -1.01703 -1.00042 -0.97045 -0.96200 -0.94362 -0.94228 -0.92818 -0.91547 -0.91358 -0.86131 -0.85312 -0.85186 -0.82586 -0.73906 -0.73812 -0.71128 -0.70187 -0.67431 -0.65536 -0.61176 -0.60175 -0.58110 -0.56492 -0.56158 -0.55718 -0.54540 -0.52988 -0.52113 -0.51117 -0.49900 -0.49311 -0.49040 -0.47837 -0.46954 -0.46494 -0.46069 -0.44906 -0.44362 -0.44215 -0.43657 -0.43469 -0.41752 -0.41044 -0.40631 -0.40387 -0.39629 -0.39245 -0.39030 -0.38715 -0.38333 -0.38203 -0.37589 -0.37089 -0.36190 -0.35719 -0.35536 -0.34228 -0.33282 -0.31805 -0.30895 -0.30249 -0.30028 -0.29848 -0.29550 -0.28310 -0.27674 -0.27277 -0.27054 -0.26307 -0.25912 -0.25832 -0.25473 -0.25039 -0.24664 -0.23645 -0.23421 -0.23227 -0.22029 -0.19343</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.14771 -0.11238 -0.09486 -0.07185 -0.06057 -0.05029 -0.04219 -0.03363 -0.02324 -0.01161 -0.00554 -0.00329 0.01350 0.02089 0.02712 0.03878 0.05539 0.05970 0.06532 0.06904 0.08335 0.08860 0.09168 0.09667 0.10621 0.10818 0.11049 0.11664 0.12656 0.12920 0.13570 0.14558 0.15388 0.15573 0.16637 0.16770 0.17672 0.18262 0.18932 0.20166 0.20871 0.21272 0.22247 0.23053 0.23700 0.24140 0.25039 0.25207 0.26339 0.27009 0.27833 0.27990 0.28698 0.29101 0.29496 0.30049 0.30278 0.30968 0.31153 0.32154 0.32567 0.33319 0.33647 0.34607 0.34711 0.35295 0.36083 0.36590 0.36961 0.37516 0.38431 0.38535 0.39959 0.40314 0.41043 0.41262 0.41729 0.41944 0.42920 0.44220 0.45204 0.46241 0.46482 0.46920 0.47442 0.48134 0.48619 0.48836 0.49643 0.50012 0.50384 0.50957 0.52293 0.52581 0.53596 0.54053 0.55394 0.56548 0.56873 0.57040 0.57599 0.57868 0.59953 0.60429 0.61280 0.62232 0.62632 0.64269 0.64838 0.65250 0.65617 0.66179 0.66894 0.67739 0.69163 0.70365 0.71366 0.71727 0.72026 0.73388 0.74166 0.75126 0.75163 0.75932 0.76458 0.77215 0.78154 0.78720 0.80282 0.81301 0.81789 0.83107 0.83471 0.84403 0.85745 0.86316 0.87219 0.88015 0.89271 0.89887 0.90423 0.90967 0.91525 0.91803 0.93663 0.94838 0.96287 0.96721 0.98128 0.99792 1.00404 1.01407 1.02987 1.04000 1.05619 1.07960 1.08369 1.08849 1.09951 1.10623 1.12269 1.16462 1.16513 1.20959 1.22481 1.25554 1.26887 1.30196 1.31744 1.33035 1.34296 1.35119 1.39346 1.40119 1.42151 1.44927 1.52563 1.56110 1.58752 1.61975 1.64699 1.68197 1.69756 1.71526 1.75065 1.75978 4.97948 5.01248 5.03406 5.07712 5.10236 5.18883 7.13715 7.40001 22.30258 22.34362 22.35158 22.39839 22.43633 22.47122 22.53583 22.53991 22.59004 22.60650 22.61430 22.68473 31.42893 31.43547 31.44179 31.47849 31.51344 31.55492 41.33021 41.39483 41.42788 41.44171 41.48209 41.48885 41.50199 41.51996 41.52671 41.55763 191.34366 191.65366</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O O O O O O N N N N N N C C 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="44">1.179581 0.235750 -0.293205 -0.131478 -0.524014 -0.481807 -0.474454 -0.293294 -0.299187 -0.323607 -0.404884 -0.245132 -0.526697 -0.385387 0.068510 -0.609633 -0.022315 -0.565874 0.018388 -0.283082 0.236942 -0.329854 0.242188 -0.103971 0.326759 0.345927 -0.675351 -0.207177 -0.296125 0.219808 0.301961 0.310664 0.264865 0.283195 0.418358 0.390944 0.344968 0.348213 0.326256 0.289954 0.260554 0.338856 0.331373 0.392512</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S S O O O O O O O O O O N N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.179581 0.235750 -0.293205 -0.131478 -0.133070 -0.481807 -0.474454 -0.293294 -0.299187 -0.323607 -0.012372 -0.245132 -0.526697 0.032971 0.068510 0.083548 -0.022315 0.104356 0.320350 0.027581 0.236942 0.218206 0.242188 -0.103971 0.326759 0.345927 -0.349095 -0.207177 0.254383 0.219808</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">2.59763458e+00 1.28981746e+00 1.07003759e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.88267383e+02 -2.24502843e+01 2.57188115e+02 1.68070239e+01 -7.09500380e+00 1.69536062e+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">-15.7095 -7.7953 -5.4148 0.0006 0.0008 0.0014 3.5257 6.9878 19.0416</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-15.2038 5.8580 18.9957 26.4695 30.9390 33.1093 40.5291 42.9060 49.8913 53.6661 67.7209 79.0301 83.5428 92.4975 100.4235 112.5843 115.7312 126.3953 150.5422 162.7651 170.8540 200.8638 214.4644 232.5314 238.9510 256.5085 265.8336 274.0513 281.3230 288.9435 295.1926 302.2719 310.6892 316.0338 355.9525 367.9424 373.3794 396.1563 423.3653 430.9601 449.0725 466.6389 483.4859 495.3993 507.6516 515.5566 532.0350 540.4693 559.3161 563.9908 571.9622 586.3894 602.7616 626.3699 633.6722 638.8373 655.3913 673.3517 699.0922 738.2900 745.4375 760.4042 794.3987 801.5268 804.9689 812.4946 826.7239 842.7711 849.7753 882.6034 919.0994 936.3719 953.6336 970.6282 981.7960 998.1044 1006.1492 1011.7195 1027.4975 1047.5148 1065.2128 1083.5017 1096.4031 1101.7317 1127.3709 1146.5566 1174.1851 1186.1953 1200.8716 1214.2945 1230.9778 1238.9017 1262.7361 1274.2368 1300.0618 1317.2568 1336.0057 1338.2820 1372.7291 1374.1460 1429.7580 1445.4792 1475.5413 1487.2524 1494.2118 1570.7480 1588.9536 1591.8045 1639.5519 1669.0053 1686.2996 1756.1103 3023.6118 3029.2804 3049.5659 3070.3256 3095.0102 3104.3092 3269.6231 3322.6264 3467.9264 3523.1268 3554.7755 3557.9536 3709.2113 3710.1473</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">2.7491 7.2119 7.5103 9.7394 5.5336 8.2144 6.6606 6.8469 6.3857 6.6973 7.7976 9.1757 7.0328 8.7624 9.7499 5.4270 9.6773 4.9284 10.4498 5.8465 4.5678 9.1314 7.9152 6.5531 5.8534 4.1368 4.5411 7.0781 5.9838 3.7532 3.1825 2.4377 2.4732 7.1059 8.6508 5.5396 7.4221 9.2698 7.7853 1.4058 4.1283 5.5018 3.7841 1.9416 1.1105 5.9943 1.1555 6.1932 16.5019 6.1345 5.0545 5.6733 4.3077 4.9642 2.4570 2.3473 7.4328 7.6423 10.8977 6.1308 8.6035 3.4186 3.1102 1.8138 2.6517 4.6186 1.9450 6.8908 7.2866 4.6579 5.5419 4.0451 5.1017 3.3720 2.8659 2.0320 4.2138 5.3684 5.1062 2.6367 2.0049 2.5841 1.4788 1.3863 2.6186 2.5699 1.5876 1.0956 2.2557 1.4957 2.3248 1.4184 3.6072 1.5892 2.0842 1.4639 1.5755 7.2146 2.0858 1.5772 1.1559 6.0894 2.1664 1.9216 1.7503 6.4864 1.5319 1.2161 3.0249 8.6838 7.0933 12.8957 1.0562 1.0574 1.0838 1.0885 1.1056 1.1082 1.0956 1.0829 1.0662 1.0642 1.0449 1.0452 1.1046 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0004 0.0001 0.0016 0.0040 0.0031 0.0053 0.0064 0.0074 0.0094 0.0114 0.0211 0.0338 0.0289 0.0442 0.0579 0.0405 0.0764 0.0464 0.1395 0.0913 0.0786 0.2171 0.2145 0.2088 0.1969 0.1604 0.1891 0.3132 0.2790 0.1846 0.1634 0.1312 0.1407 0.4182 0.6458 0.4419 0.6096 0.8571 0.8222 0.1538 0.4905 0.7059 0.5212 0.2807 0.1686 0.9387 0.1927 1.0659 3.0416 1.1497 0.9742 1.1494 0.9221 1.1475 0.5813 0.5644 1.8811 2.0415 3.1380 1.9689 2.8168 1.1646 1.1564 0.6865 1.0123 1.7964 0.7833 2.8836 3.1002 2.1378 2.7583 2.0896 2.7336 1.8717 1.6276 1.1927 2.5133 3.2375 3.1762 1.7046 1.3403 1.7874 1.0474 0.9914 1.9609 1.9905 1.2896 0.9083 1.9165 1.2994 2.0756 1.2827 3.3888 1.5203 2.0755 1.4966 1.6569 7.6130 2.3158 1.7547 1.3921 7.4963 2.7790 2.5043 2.3024 9.4290 2.2788 1.8155 4.7908 14.2520 11.8842 23.4315 5.6892 5.7172 5.9383 6.0456 6.2401 6.2922 6.9006 7.0436 7.5550 7.7827 7.7791 7.7957 8.9540 8.9688</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">35.1240 0.3955 2.5034 2.8022 22.2450 4.2782 2.2652 0.4329 12.3646 0.4572 0.8262 1.0104 2.4952 11.7639 6.0977 2.4682 3.9897 14.7587 0.7562 0.1007 13.5538 7.1276 1.9074 4.4956 12.6321 16.3154 8.3503 0.1900 15.0280 10.2220 24.0747 35.9984 35.5084 14.4269 52.3810 7.7390 9.6496 18.0854 50.2605 263.7255 3.2181 36.3717 8.4093 14.1711 145.7863 18.5172 209.0344 7.1171 142.8871 32.2077 15.8116 8.1278 23.6604 26.3368 65.8331 87.5066 7.6965 58.2187 51.0754 1.9121 91.1440 12.0245 62.6327 2.9418 49.6871 12.8409 87.1492 81.3387 85.4881 3.3094 11.3731 4.5135 58.8706 66.6957 44.2729 7.5544 144.0386 83.4473 415.4334 156.5530 3.5998 119.8542 21.0406 72.9495 47.8149 2.3209 44.2446 1.1498 56.5267 15.0749 6.8510 7.0373 70.0252 36.4982 223.0017 2.8619 48.2322 30.8714 70.4815 63.2859 4.1491 12.1318 411.4406 2.9273 100.3690 113.9610 24.9258 87.4334 559.2523 293.5846 286.9613 436.1833 47.7467 12.2084 50.1559 8.1373 3.4289 1.7381 26.6955 230.0470 75.5849 49.2713 62.7523 134.6193 51.0955 47.8406</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                             units="nonsi:hartree">-2340.032742</scalar>
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                             units="nonsi:hartree">-2340.132400</scalar>
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               </property>
               <property>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
