<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="4.6651"
                        y3="-0.8880"
                        z3="-0.4202"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.7598"
                        y3="-1.8554"
                        z3="0.6995"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3033"
                        y3="-3.0809"
                        z3="0.0353"/>
                  <atom elementType="O" id="a4" x3="3.1134" y3="1.3431" z3="1.3455"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.9402"
                        y3="0.4950"
                        z3="-1.2522"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.6999"
                        y3="-1.9789"
                        z3="-1.3895"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.5978"
                        y3="-0.9025"
                        z3="0.7024"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.8418"
                        y3="1.0260"
                        z3="2.4660"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.1025"
                        y3="-3.9775"
                        z3="-2.0459"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.8078"
                        y3="2.7453"
                        z3="-0.1144"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.3166"
                        y3="5.8174"
                        z3="-1.5695"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.2941"
                        y3="4.4705"
                        z3="-0.0146"/>
                  <atom elementType="N"
                        id="a13"
                        x3="3.0948"
                        y3="-0.7193"
                        z3="0.1659"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.1401"
                        y3="-0.1529"
                        z3="0.6913"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.9819"
                        y3="2.0029"
                        z3="-0.3021"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.5513"
                        y3="-4.3341"
                        z3="-0.2964"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-4.1905"
                        y3="0.3696"
                        z3="-0.4871"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-6.2804"
                        y3="-0.5728"
                        z3="-1.0652"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1533"
                        y3="-1.7282"
                        z3="0.6972"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3649"
                        y3="-0.5852"
                        z3="1.3717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.6114"
                        y3="0.2902"
                        z3="1.0272"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.4962"
                        y3="-2.4888"
                        z3="-0.4422"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8245"
                        y3="0.6056"
                        z3="1.3204"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.9908"
                        y3="0.9238"
                        z3="0.4209"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.4203"
                        y3="-3.8113"
                        z3="-0.8731"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1574"
                        y3="0.0385"
                        z3="0.3432"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.2596"
                        y3="-1.1103"
                        z3="1.0680"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.1055"
                        y3="-0.5683"
                        z3="-0.3816"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.8805"
                        y3="3.9000"
                        z3="-0.9362"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.3638"
                        y3="4.7264"
                        z3="-0.7642"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6342"
                        y3="-2.3966"
                        z3="1.4234"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.2214"
                        y3="-0.7349"
                        z3="2.4471"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2646"
                        y3="-1.8296"
                        z3="-1.2880"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1732"
                        y3="-3.2744"
                        z3="-0.7988"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.0179"
                        y3="-0.3894"
                        z3="-0.2845"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8464"
                        y3="1.3257"
                        z3="-0.7294"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.2019"
                        y3="-4.9020"
                        z3="-0.8287"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.7723"
                        y3="-4.1666"
                        z3="0.6794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.5727"
                        y3="-1.5567"
                        z3="1.7730"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.9574"
                        y3="3.5950"
                        z3="-1.9854"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.7461"
                        y3="4.5035"
                        z3="-0.6425"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.9605"
                        y3="-1.3178"
                        z3="-0.9546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.5239"
                        y3="0.1682"
                        z3="-1.7142"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.1183"
                        y3="6.3754"
                        z3="-1.4774"/>
               </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 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 a33" order="S"/>
                  <bond atomRefs2="a22 a34" 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 a40" order="S"/>
                  <bond atomRefs2="a29 a41" 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-16239.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=000002584.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=4GB</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">000002584</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">1.6373 1.4597 1.4596 1.6846 1.7151 1.7161 1.4148 1.372 1.2091 0.986 1.2204 1.2264 1.4017 1.4191 1.3568 0.9811 1.2218 1.4787 1.4123 1.4663 1.379 1.0164 1.2989 1.373 1.0145 1.0144 1.3661 1.3145 1.3593 1.0148 1.0147 1.5437 1.5194 1.0979 1.5617 1.0952 1.0971 1.0967 1.5069 1.4665 1.3622 1.0808 1.5036 1.0953 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">106.8479 106.9697 104.4087 119.2132 109.153 109.2123 89.1821 116.362 115.2291 108.0884 111.9114 130.556 127.0721 92.9027 122.3293 120.4471 117.2088 111.7892 121.4034 121.3742 117.2223 107.7388 121.7955 121.7804 116.424 88.6813 110.3325 111.9713 118.5189 112.6729 112.3766 116.2419 113.5223 112.7363 84.8946 113.2502 113.4415 129.858 139.5937 90.4042 108.7269 109.4922 109.2966 111.6328 109.6013 108.0635 128.8758 118.4654 112.6587 120.1578 118.5193 121.3221 124.6563 111.0432 124.3006 119.1732 118.1026 122.7242 108.5231 121.1065 130.3703 116.4534 119.2392 124.3074 109.7894 109.3732 109.4824 108.7062 108.6923 110.7803 123.988 110.1971 125.8149</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">173.6322 -57.6435 58.0541 163.1039 -60.0016 49.1493 -173.9561 -82.7762 54.1183 -0.0024 -179.9293 0.0042 -179.9854 -179.9959 57.8007 -60.3917 -0.0026 -179.9942 -179.9974 -179.9941 -60.7965 60.7586 -0.0105 -179.9755 160.7751 -79.1733 46.7912 13.863 133.9146 -100.1209 13.8931 -162.3748 162.5709 -13.697 163.6929 -100.2008 30.554 -17.7488 78.3575 -150.8877 -0.0125 -179.891 -178.615 1.5065 0.021 179.6962 179.9648 -0.0268 0.1161 -179.8755 -179.9954 0.0025 -0.0045 179.9845 -0.036 179.9752 -179.9702 0.041 101.198 -12.5488 -125.8967 -11.3246 -125.0714 121.5806 -145.4756 100.7776 -12.5704 -159.5537 -38.6582 81.0322 -59.5668 61.3286 -178.9809 74.7105 -164.3941 -44.7037 81.1266 -103.2944 -162.4331 13.1459 -49.2773 126.3018 89.7706 -89.8953 -90.337 89.9971 0.3251 -179.6727 179.9964 -0.0014 0.0005 179.9183 179.9983 -0.0839 178.6099 -1.3543 59.0038 -120.9604 -61.6594 118.3764</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= 18193 LenP2D= 53926.</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= 1.18D-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 41 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">0.00069 0.00214 0.00328 0.00450 0.00502 0.00663 0.00925 0.00987 0.01279 0.01362 0.01525 0.01734 0.01885 0.01949 0.02026 0.02060 0.02154 0.02205 0.02216 0.02223 0.02274 0.02296 0.02418 0.02519 0.02891 0.03045 0.03164 0.03984 0.04165 0.04995 0.05267 0.05882 0.06057 0.06596 0.06987 0.07139 0.07263 0.07482 0.07788 0.08548 0.09978 0.10998 0.11330 0.11905 0.12190 0.13558 0.13945 0.15155 0.15450 0.15680 0.15904 0.15989 0.16012 0.16037 0.16116 0.16468 0.16820 0.19585 0.20150 0.20460 0.22063 0.23214 0.23451 0.23911 0.24026 0.24151 0.24380 0.24903 0.24991 0.25104 0.25147 0.25271 0.25310 0.25473 0.25597 0.25720 0.26778 0.27844 0.30335 0.30669 0.31525 0.31886 0.32921 0.33193 0.33447 0.33830 0.33975 0.34054 0.34157 0.34316 0.34470 0.35278 0.35863 0.36259 0.36673 0.39184 0.41174 0.42267 0.43316 0.44532 0.45046 0.45185 0.45197 0.45249 0.45348 0.47265 0.48256 0.49102 0.50419 0.50680 0.50754 0.51217 0.52957 0.53300 0.53924 0.60575 0.62210 0.67947 0.72989 0.76605 0.91334 0.94031 0.95044 0.96083 1.00375 2.21487</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94820876D-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">0.00210366 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000088 0.00000088</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">3.41927 3.02617 3.02986 3.51806 3.39558 3.52523 2.79595 2.67219 2.36459 1.94078 2.40552 2.37537 2.74961 2.76234 2.62153 1.88154 2.36199 2.84270 2.65395 2.71500 2.62423 1.95508 2.53029 2.59137 1.92105 1.92289 2.67478 2.48800 2.59571 1.91830 1.92342 3.03479 2.89548 2.08282 2.94587 2.08692 2.08443 2.08559 2.89353 2.79882 2.63332 2.05071 2.87151 2.08523 2.08583 1.90394 1.94605 1.66078 2.09431 1.89737 1.91148 1.50926 2.03297 1.89918 1.93216 1.92226 2.34151 2.24296 1.69694 2.09356 2.12166 2.06660 1.95292 2.07322 2.10226 2.10512 1.95726 2.12975 2.06036 2.09118 1.48459 1.97809 1.97668 2.04910 1.98390 1.94926 2.07812 2.05211 1.90610 1.52238 1.92918 1.94981 2.28423 2.42260 1.57616 1.85247 1.92706 1.88404 1.95811 1.93144 1.90884 2.10829 2.12428 2.04898 2.23674 1.97587 2.06855 2.17480 1.90418 2.20420 2.06195 2.01376 2.20721 1.94816 2.10864 2.22639 1.99632 2.09659 2.19026 1.82616 1.92120 1.93801 1.90495 1.94483 1.92624 2.15823 1.92559 2.19932 2.35119 -1.57892 0.39917 2.86905 -0.35185 0.91146 -2.30944 -1.40721 1.65507 0.00281 -3.13825 0.00006 3.13714 2.26676 0.14063 -1.94513 0.11049 -3.02954 2.76358 -2.81840 -0.77376 1.36460 0.03482 -3.09675 3.02141 -1.20637 1.03751 -0.05765 1.99776 -2.04155 0.09818 -3.02509 -3.10074 0.05918 1.90152 -2.58101 -0.33631 -1.18312 0.61753 2.86224 0.08078 -3.00031 -3.11598 0.08611 -0.14232 3.06950 3.11946 -0.02054 0.05454 -3.08546 -3.11350 0.00525 -0.00287 -3.13967 0.03439 -3.11225 3.10978 -0.03685 2.14984 0.05158 -1.90622 0.16418 -1.93408 2.39131 -2.15667 2.02826 0.07045 -3.05988 -0.95370 1.18354 -1.37075 0.73542 2.87266 0.96540 3.07158 -1.07437 0.98589 -2.17673 3.10758 -0.05505 -1.23794 1.88262 -3.10589 -0.03777 -0.02538 3.04274 0.06288 -3.05305 -3.01587 0.15139 -0.00517 3.13584 3.11138 -0.03080 -2.97570 0.17621 1.25171 -1.87957 -0.88006 2.27185</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">-0.00024 0.00011 0.00004 -0.00041 0.00006 -0.00006 -0.00006 0.00004 0.00002 0.00010 -0.00003 0.00001 -0.00002 0.00013 -0.00013 0.00000 0.00000 -0.00016 0.00002 -0.00017 -0.00005 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00004 0.00002 0.00000 0.00002 0.00007 -0.00003 0.00002 0.00030 -0.00019 0.00015 -0.00015 -0.00022 0.00018 0.00000 0.00000 0.00023 0.00010 0.00010 -0.00027 0.00033 0.00000 0.00017 -0.00006 -0.00006 0.00003 -0.00006 0.00001 0.00005 -0.00004 0.00004 -0.00007 0.00007 0.00004 0.00002 0.00001 -0.00025 0.00005 0.00011 0.00010 0.00021 0.00008 -0.00008 -0.00008 -0.00029 -0.00007 0.00009 -0.00002 0.00007 0.00003 0.00000 -0.00012 0.00016 -0.00013 0.00012 0.00012 -0.00025 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00008 -0.00006 0.00004 0.00005 -0.00009 0.00003 0.00004 -0.00005 0.00031 -0.00012 -0.00019 0.00006 -0.00001 -0.00005 -0.00217 -0.00227 -0.00206 0.00055 0.00194 0.00023 0.00161 0.00045 0.00184 0.00005 -0.00047 0.00000 0.00010 -0.00083 -0.00075 -0.00061 -0.00071 -0.00009 -0.00014 0.00235 0.00275 0.00250 0.00001 -0.00004 0.00055 0.00030 0.00047 -0.00056 -0.00081 -0.00064 -0.00047 -0.00041 0.00052 0.00058 0.00045 0.00056 0.00041 -0.00056 -0.00045 -0.00060 0.00006 0.00015 0.00104 0.00113 -0.00030 0.00047 -0.00082 -0.00019 -0.00087 -0.00025 -0.00025 0.00010 -0.00005 -0.00016 -0.00080 -0.00069 -0.00025 -0.00013 0.00073 0.00050 0.00085 0.00072 0.00049 0.00084 0.00076 0.00053 0.00088 0.00037 0.00039 0.00025 0.00030 0.00032 0.00018 0.00024 0.00026 0.00012 -0.00059 -0.00066 -0.00047 -0.00053 -0.00062 -0.00068 -0.00170 -0.00249 -0.00178 -0.00258 -0.00099 -0.00138 -0.00030 -0.00069 -0.00009 0.00047 0.00029 0.00085 -0.00037 -0.00041 -0.00058 -0.00062 -0.00047 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">3.41903 3.02629 3.02990 3.51765 3.39563 3.52517 2.79589 2.67223 2.36460 1.94088 2.40549 2.37538 2.74959 2.76247 2.62140 1.88155 2.36199 2.84254 2.65396 2.71484 2.62418 1.95513 2.53030 2.59136 1.92105 1.92289 2.67482 2.48802 2.59572 1.91829 1.92342 3.03483 2.89549 2.08280 2.94592 2.08695 2.08444 2.08559 2.89357 2.79883 2.63332 2.05072 2.87158 2.08520 2.08585 1.90424 1.94586 1.66092 2.09417 1.89715 1.91166 1.50926 2.03298 1.89941 1.93227 1.92237 2.34124 2.24329 1.69694 2.09373 2.12160 2.06654 1.95295 2.07316 2.10227 2.10517 1.95722 2.12978 2.06029 2.09125 1.48463 1.97811 1.97669 2.04885 1.98396 1.94936 2.07821 2.05232 1.90618 1.52230 1.92909 1.94952 2.28416 2.42269 1.57613 1.85254 1.92710 1.88404 1.95799 1.93159 1.90871 2.10841 2.12440 2.04873 2.23670 1.97590 2.06852 2.17482 1.90419 2.20417 2.06193 2.01378 2.20723 1.94814 2.10871 2.22633 1.99636 2.09664 2.19018 1.82619 1.92124 1.93796 1.90527 1.94471 1.92605 2.15830 1.92558 2.19926 2.34903 -1.58119 0.39711 2.86961 -0.34990 0.91169 -2.30783 -1.40676 1.65691 0.00286 -3.13872 0.00006 3.13724 2.26593 0.13988 -1.94574 0.10978 -3.02963 2.76344 -2.81604 -0.77100 1.36710 0.03483 -3.09678 3.02196 -1.20607 1.03798 -0.05822 1.99694 -2.04219 0.09771 -3.02550 -3.10022 0.05975 1.90197 -2.58045 -0.33590 -1.18367 0.61709 2.86164 0.08085 -3.00016 -3.11494 0.08723 -0.14262 3.06997 3.11864 -0.02073 0.05367 -3.08571 -3.11376 0.00534 -0.00292 -3.13983 0.03359 -3.11293 3.10954 -0.03699 2.15057 0.05208 -1.90537 0.16490 -1.93359 2.39214 -2.15591 2.02879 0.07133 -3.05951 -0.95332 1.18378 -1.37045 0.73575 2.87285 0.96565 3.07184 -1.07424 0.98530 -2.17739 3.10711 -0.05558 -1.23856 1.88193 -3.10759 -0.04026 -0.02717 3.04016 0.06190 -3.05443 -3.01617 0.15069 -0.00526 3.13631 3.11167 -0.02994 -2.97607 0.17579 1.25113 -1.88019 -0.88054 2.27133</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">0.000084 0.000023 0.007662 0.002104</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.377008e-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">1.8094 1.6014 1.6033 1.8617 1.7969 1.8655 1.4796 1.4141 1.2513 1.027 1.2729 1.257 1.455 1.4618 1.3873 0.9957 1.2499 1.5043 1.4044 1.4367 1.3887 1.0346 1.339 1.3713 1.0166 1.0175 1.4154 1.3166 1.3736 1.0151 1.0178 1.6059 1.5322 1.1022 1.5589 1.1043 1.103 1.1036 1.5312 1.4811 1.3935 1.0852 1.5195 1.1035 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">109.0878 111.5007 95.1555 119.9952 108.7112 109.5198 86.4745 116.4809 108.8151 110.7049 110.1375 134.1585 128.512 97.2276 119.9523 121.5621 118.4076 111.8943 118.7869 120.4508 120.6144 112.1426 122.0255 118.0502 119.816 85.061 113.3365 113.2556 117.4047 113.6694 111.6841 119.0672 117.5771 109.2117 87.2259 110.5337 111.7158 130.8769 138.8048 90.3073 106.1385 110.4126 107.9476 112.1912 110.6631 109.3684 120.796 121.7123 117.3977 128.1558 113.209 118.519 124.607 109.1015 126.2915 118.1412 115.38 126.464 111.6216 120.8159 127.5625 114.3806 120.126 125.4929 104.6311 110.0767 111.0399 109.1458 111.4304 110.3653 123.6576 110.328 126.0116</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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">134.7134 -90.4655 22.8706 164.3847 -20.1593 52.2227 -132.3213 -80.6273 94.8287 0.1607 -179.8083 0.0033 179.745 129.8758 8.0577 -111.4476 6.3307 -173.58 158.3415 -161.4822 -44.3329 78.1858 1.995 -177.4304 173.114 -69.1197 59.445 -3.3034 114.463 -116.9723 5.6252 -173.325 -177.6592 3.3906 108.9491 -147.8812 -19.2693 -67.7875 35.3821 163.994 4.6285 -171.9054 -178.5326 4.9335 -8.1545 175.8696 178.7319 -1.177 3.125 -176.7838 -178.3906 0.3007 -0.1644 -179.89 1.9705 -178.3185 178.1775 -2.1115 123.1767 2.9555 -109.2184 9.4068 -110.8144 137.0117 -123.5681 116.2107 4.0367 -175.3181 -54.6432 67.8116 -78.5383 42.1367 164.5914 55.3135 175.9885 -61.5567 56.4876 -124.7177 178.051 -3.1542 -70.9288 107.866 -177.9543 -2.1638 -1.4543 174.3362 3.6029 -174.9268 -172.7964 8.6738 -0.296 179.6704 178.2691 -1.7645 -170.4952 10.096 71.7175 -107.6913 -50.4239</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.6651"
                                 y3="-0.8880"
                                 z3="-0.4202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.7598"
                                 y3="-1.8554"
                                 z3="0.6995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3033"
                                 y3="-3.0809"
                                 z3="0.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.1134" y3="1.3431" z3="1.3455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.9402"
                                 y3="0.4950"
                                 z3="-1.2522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.6999"
                                 y3="-1.9789"
                                 z3="-1.3895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.5978"
                                 y3="-0.9025"
                                 z3="0.7024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.8418"
                                 y3="1.0260"
                                 z3="2.4660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.1025"
                                 y3="-3.9775"
                                 z3="-2.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.8078"
                                 y3="2.7453"
                                 z3="-0.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.3166"
                                 y3="5.8174"
                                 z3="-1.5695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.2941"
                                 y3="4.4705"
                                 z3="-0.0146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.0948"
                                 y3="-0.7193"
                                 z3="0.1659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.1401"
                                 y3="-0.1529"
                                 z3="0.6913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-1.9819"
                                 y3="2.0029"
                                 z3="-0.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.5513"
                                 y3="-4.3341"
                                 z3="-0.2964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.1905"
                                 y3="0.3696"
                                 z3="-0.4871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-6.2804"
                                 y3="-0.5728"
                                 z3="-1.0652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.1533"
                                 y3="-1.7282"
                                 z3="0.6972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.3649"
                                 y3="-0.5852"
                                 z3="1.3717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6114"
                                 y3="0.2902"
                                 z3="1.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.4962"
                                 y3="-2.4888"
                                 z3="-0.4422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.8245"
                                 y3="0.6056"
                                 z3="1.3204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.9908"
                                 y3="0.9238"
                                 z3="0.4209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.4203"
                                 y3="-3.8113"
                                 z3="-0.8731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.1574"
                                 y3="0.0385"
                                 z3="0.3432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.2596"
                                 y3="-1.1103"
                                 z3="1.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.1055"
                                 y3="-0.5683"
                                 z3="-0.3816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.8805"
                                 y3="3.9000"
                                 z3="-0.9362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.3638"
                                 y3="4.7264"
                                 z3="-0.7642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6342"
                                 y3="-2.3966"
                                 z3="1.4234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.2214"
                                 y3="-0.7349"
                                 z3="2.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2646"
                                 y3="-1.8296"
                                 z3="-1.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.1732"
                                 y3="-3.2744"
                                 z3="-0.7988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.0179"
                                 y3="-0.3894"
                                 z3="-0.2845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8464"
                                 y3="1.3257"
                                 z3="-0.7294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.2019"
                                 y3="-4.9020"
                                 z3="-0.8287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.7723"
                                 y3="-4.1666"
                                 z3="0.6794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.5727"
                                 y3="-1.5567"
                                 z3="1.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.9574"
                                 y3="3.5950"
                                 z3="-1.9854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.7461"
                                 y3="4.5035"
                                 z3="-0.6425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.9605"
                                 y3="-1.3178"
                                 z3="-0.9546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.5239"
                                 y3="0.1682"
                                 z3="-1.7142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.1183"
                                 y3="6.3754"
                                 z3="-1.4774">
                              <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 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 a33" order="S"/>
                           <bond atomRefs2="a22 a34" 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 a40" order="S"/>
                           <bond atomRefs2="a29 a41" 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 9.540353 0.000000 4.903222 5.251475 0.000000 3.240876 8.522617 5.402320 0.000000 1.637252 10.169735 5.995462 3.287023 0.000000 1.459732 9.688400 4.751268 4.586163 2.489333 0.000000 1.459579 10.401341 5.763868 3.410065 2.491165 2.518116 0.000000 6.505343 5.174332 4.907768 4.123067 6.894817 7.389502 6.949665 0.000000 5.909139 5.807837 2.302164 7.081835 6.786902 5.242929 7.035780 6.777818 0.000000 6.576246 6.119410 5.933090 4.412854 6.276778 7.367408 7.416557 3.100905 7.030233 0.000000 8.074202 9.475762 9.041864 6.028157 7.057358 8.945838 8.843623 6.370609 9.815430 3.580418 0.000000 6.343633 8.785024 7.616286 3.865276 5.534465 7.421899 6.921348 4.751844 8.800305 2.721077 2.277578 0.000000 1.684582 7.954256 3.658782 2.375983 2.625078 2.565581 2.566399 4.881941 5.072539 5.226118 7.311529 5.496283 0.000000 4.717142 5.187253 3.005022 3.392124 5.218997 5.334396 5.508948 2.345952 4.709425 3.153923 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4.948113 5.153841 0.000000 7.914082 2.506291 4.669251 6.483018 8.265883 8.295138 8.812947 3.292938 5.582873 3.613417 7.008765 6.291780 6.300452 3.321342 2.378462 4.701944 1.366134 3.480001 5.608037 4.679531 5.814659 5.353512 2.592093 1.466543 4.877711 0.000000 8.066290 1.715100 4.200475 6.834567 8.671622 8.375405 8.867377 3.516239 5.280577 4.719645 8.230349 7.283786 6.430013 3.551968 3.633415 3.895223 2.339875 3.736935 5.460657 4.664114 6.035868 5.176736 2.989604 2.483174 4.373202 1.362175 0.000000 9.775905 1.716075 5.978468 8.613167 10.139262 9.957486 10.763242 5.369335 6.278738 5.433375 8.460936 8.153470 8.219944 5.370288 4.046513 5.178885 1.314539 1.359308 7.429627 6.703762 7.891279 6.875641 4.754136 3.545663 5.719241 2.165326 2.408828 0.000000 7.344718 7.130856 7.146899 5.262616 6.750884 8.118363 8.229057 4.453800 7.993230 1.419145 2.347454 2.429753 6.193187 4.485129 2.283452 8.286116 4.860197 7.012952 6.599134 5.521344 5.392491 6.834435 3.993551 3.454309 7.725278 4.661794 5.897461 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9.333102 3.506739 3.522195 11.168064 9.848280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1500784 0.0945884 0.0652089</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-18.82269 -18.80372 -18.79387 -18.78684 -18.77415 -18.76255 -18.76084 -14.08606 -14.06139 -14.06078 -14.04403 -14.04245 -14.00648 -10.07008 -10.05350 -10.04886 -10.02567 -10.01136 -10.00708 -9.99920 -9.98737 -9.97129 -9.96197 -9.95779 -9.94014 -7.99077 -7.74758 -6.00935 -6.00848 -6.00782 -5.76906 -5.76411 -5.75842 -1.14596 -1.05906 -1.05170 -1.03700 -1.03375 -1.00581 -0.99665 -0.99468 -0.97035 -0.96184 -0.95577 -0.94742 -0.88480 -0.86535 -0.85957 -0.83491 -0.78218 -0.77907 -0.72837 -0.71884 -0.68527 -0.66812 -0.63434 -0.62619 -0.60551 -0.59219 -0.57618 -0.56857 -0.56228 -0.54464 -0.53796 -0.51978 -0.51064 -0.50321 -0.49415 -0.49061 -0.48611 -0.47785 -0.47700 -0.46751 -0.46267 -0.45457 -0.44614 -0.44069 -0.43526 -0.42416 -0.42258 -0.41803 -0.40862 -0.40409 -0.40171 -0.39784 -0.39228 -0.39000 -0.38918 -0.37675 -0.36958 -0.36109 -0.35262 -0.35062 -0.34355 -0.33965 -0.33546 -0.32480 -0.32260 -0.31118 -0.30570 -0.29175 -0.28595 -0.28072 -0.28061 -0.27875 -0.27138 -0.26209 -0.25471 -0.25017 -0.24358 -0.24220 -0.24027 -0.23103 -0.21435 -0.19818</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.08886 -0.08150 -0.07332 -0.04998 -0.04294 -0.03502 -0.02014 -0.01654 -0.01317 0.00022 0.00813 0.02054 0.03034 0.03579 0.03810 0.04637 0.04975 0.05501 0.06057 0.06265 0.07478 0.07835 0.09509 0.09721 0.10188 0.10737 0.11177 0.11782 0.12458 0.13240 0.13639 0.14392 0.15865 0.16839 0.17289 0.18096 0.18661 0.18934 0.19333 0.20242 0.20782 0.21352 0.22055 0.22421 0.22879 0.24306 0.24642 0.25099 0.25250 0.26101 0.26334 0.26798 0.27388 0.28334 0.28498 0.29651 0.29835 0.30671 0.31177 0.31479 0.31940 0.32169 0.33571 0.33805 0.34205 0.35319 0.35540 0.36532 0.37452 0.37729 0.38465 0.39231 0.39957 0.40251 0.41094 0.41361 0.42325 0.42525 0.43168 0.44608 0.45282 0.45806 0.46243 0.48431 0.48690 0.49295 0.49555 0.50025 0.50632 0.50670 0.51452 0.51813 0.52777 0.53054 0.53657 0.54431 0.55090 0.56030 0.56498 0.56899 0.58073 0.58460 0.58673 0.59759 0.59987 0.60462 0.61214 0.61770 0.62752 0.63526 0.64110 0.64795 0.65398 0.65978 0.66678 0.68844 0.70291 0.71374 0.72119 0.72673 0.73272 0.74462 0.74837 0.75527 0.76056 0.76853 0.77180 0.77824 0.78410 0.79102 0.80668 0.81270 0.81829 0.82759 0.82920 0.83902 0.84305 0.85698 0.86610 0.87229 0.87999 0.89325 0.89772 0.90776 0.91030 0.91728 0.93136 0.94826 0.95125 0.96414 0.98422 0.99136 0.99692 1.00268 1.01943 1.03720 1.05081 1.05866 1.08350 1.08794 1.10937 1.12630 1.15138 1.15569 1.17548 1.20427 1.22609 1.25475 1.28893 1.32663 1.34235 1.36850 1.38606 1.41101 1.47439 1.50551 1.52398 1.55126 1.56949 1.62013 1.64024 1.68091 1.71412 1.72969 1.75155 1.77172 4.99173 5.01090 5.06553 5.07207 5.10304 5.20565 7.11114 7.40023 22.33837 22.35619 22.36753 22.40830 22.44567 22.46281 22.54694 22.55731 22.56011 22.60603 22.62427 22.70044 31.42829 31.43672 31.44203 31.47823 31.49118 31.55449 41.39252 41.43715 41.47659 41.48570 41.49527 41.50503 41.51363 41.51635 41.52598 41.54837 191.32931 191.66535</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 0.97452 1.00771 1.18981 0.25031 1.79802 1.79885 1.80007 0.20861 0.20798 0.20733 0.72487 0.73686 0.75528 0.40461 0.37517 0.29538 0.74100 1.22741 0.97673 1.00784 1.09333 0.78058 1.79695 1.80146 1.80088 0.21012 0.20934 0.20970 0.69343 0.75240 0.74138 0.43025 0.57648 0.60511 1.13221 0.85948 0.93979 0.86102 1.08111 1.20277 1.19944 0.24156 0.35605 0.38840 1.13251 0.85912 0.98338 0.83182 1.19308 1.08027 1.11527 0.35781 0.21417 0.35426 1.13237 0.85936 0.94567 0.94627 1.31592 0.97617 1.16519 0.53325 0.23587 0.45194 1.13263 0.85892 0.97034 1.01073 1.24532 1.03908 1.09640 0.44853 0.33527 0.36110 1.13260 0.85896 0.96752 1.00445 1.10139 1.22264 1.06296 0.35298 0.43801 0.34042 1.13248 0.85917 0.97688 0.84428 1.25900 1.06679 1.07102 0.41801 0.34453 0.20858 1.13247 0.85924 0.97297 0.83713 1.22151 1.13406 1.05073 0.41016 0.40415 0.22622 1.13242 0.85919 0.95726 0.92757 1.09201 1.06034 1.24948 0.31131 0.23632 0.38910 1.13228 0.85947 0.95050 0.86610 1.17894 1.08056 1.22170 0.38872 0.27904 0.44305 1.13252 0.85916 0.98000 0.83847 1.11014 1.22048 1.05712 0.26974 0.41552 0.30786 1.15942 0.83057 0.83343 0.82523 0.96151 0.96976 1.13059 0.26209 0.19975 0.37026 1.15914 0.83111 0.82534 0.71511 0.98876 1.13221 1.00047 0.16140 0.37046 0.17171 1.16012 0.82976 0.92783 0.80644 0.87965 0.92213 0.99614 0.08482 0.08087 0.23954 1.15905 0.83138 0.82220 0.71120 1.02145 1.13563 1.00713 0.27076 0.43556 0.22402 1.15967 0.83035 0.88533 0.71199 0.91317 1.05161 0.99916 -0.02693 0.19729 0.24412 1.15900 0.83143 0.81734 0.70558 1.00479 1.05722 1.11122 0.22364 0.27605 0.37692 1.17437 0.81395 0.74098 0.56890 0.81751 0.87592 0.90128 0.08820 0.02430 0.09987 1.17430 0.81404 0.73533 0.62255 0.81896 0.84203 0.95489 0.00568 0.03525 0.18929 1.17459 0.81389 0.79939 0.22137 0.86615 0.84499 0.76736 0.08999 0.08360 0.10978 1.17430 0.81414 0.74855 0.60182 0.78488 0.93477 0.91578 0.05981 0.19114 0.09087 1.17440 0.81390 0.79240 0.22458 0.87022 0.79028 0.87763 0.09590 0.13040 0.06373 1.17425 0.81376 0.76512 0.39235 0.91290 0.87267 0.83478 0.10857 0.06536 0.18369 1.17446 0.81441 0.80186 0.10470 0.83899 0.80433 0.85627 0.08519 0.13400 0.09487 1.17430 0.81394 0.76838 0.31595 0.87357 0.89749 0.85537 -0.09741 -0.00618 0.09562 1.17420 0.81403 0.74016 0.74111 0.86604 0.89682 0.92620 0.16699 0.16156 0.26306 1.17432 0.81411 0.77987 0.40287 0.88468 0.87583 0.85604 0.06882 0.22450 0.20035 1.17426 0.81413 0.75502 0.58023 0.94362 0.80098 0.90805 0.13412 0.08013 0.12864 1.17456 0.81403 0.81060 0.19308 0.89065 0.80771 0.77611 0.13186 0.12087 0.12558 0.51522 0.17747 0.50885 0.17799 0.51459 0.25376 0.51304 0.20074 0.49290 0.15982 0.46256 0.11390 0.48726 0.16534 0.49134 0.17990 0.50682 0.21354 0.51103 0.24116 0.50990 0.23370 0.49312 0.18078 0.48618 0.16989 0.47511 0.13387</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.5236 -2.1870 -0.8705</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.8427</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.7981 -165.5221 -201.9110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.7903 11.3456 -28.5355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6123 15.8883 -20.5006 28.7903 11.3456 -28.5355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-506.0323 184.6394 11.0671 -32.7847 6.1776 -68.0736 -30.3989 34.9776 2.8634 -46.7038</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10623.2921 -5605.8987 -1403.4010 729.1066 685.7746 438.3245 -333.2186 198.7361 -88.6068 -2908.7239 -2244.3525 -1481.5185 -54.5372 -35.8408 11.0262</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="5.250846"
                                 y3="-0.570945"
                                 z3="0.555195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.668723"
                                 y3="-1.352173"
                                 z3="2.1096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.721823"
                                 y3="-2.324605"
                                 z3="-1.046372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.053654"
                                 y3="1.452447"
                                 z3="2.226624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.526738"
                                 y3="1.172861"
                                 z3="0.951376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.472517"
                                 y3="-0.792611"
                                 z3="-1.015204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.976015"
                                 y3="-1.535307"
                                 z3="1.611045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.157244"
                                 y3="-1.115455"
                                 z3="2.312419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.309375"
                                 y3="-0.701845"
                                 z3="-2.425462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.91084"
                                 y3="1.767111"
                                 z3="-0.603417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.908206"
                                 y3="3.092403"
                                 z3="-3.409979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.585388"
                                 y3="1.922868"
                                 z3="-1.517267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.421903"
                                 y3="-0.533678"
                                 z3="0.900774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.239462"
                                 y3="0.157379"
                                 z3="0.975246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.234315"
                                 y3="1.213787"
                                 z3="-0.359775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.434331"
                                 y3="-2.623021"
                                 z3="-1.687529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.669209"
                                 y3="0.243674"
                                 z3="0.187267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-7.041569"
                                 y3="-0.021573"
                                 z3="0.039895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.274471"
                                 y3="-1.449341"
                                 z3="0.572345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.410336"
                                 y3="-0.477181"
                                 z3="1.514273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.695641"
                                 y3="0.391367"
                                 z3="1.668365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.92773"
                                 y3="-1.476747"
                                 z3="-0.919875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.022115"
                                 y3="-0.246902"
                                 z3="1.391684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.228715"
                                 y3="0.330543"
                                 z3="0.64655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.354668"
                                 y3="-1.783389"
                                 z3="-1.786524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.578003"
                                 y3="-0.178679"
                                 z3="0.983721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.903019"
                                 y3="-1.026122"
                                 z3="2.041092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.813419"
                                 y3="-0.251388"
                                 z3="0.610492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.815654"
                                 y3="2.300695"
                                 z3="-1.960987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.676465"
                                 y3="2.398979"
                                 z3="-2.231026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.398203"
                                 y3="-2.46569"
                                 z3="0.980421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.14584"
                                 y3="-0.986545"
                                 z3="2.457764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.732483"
                                 y3="-0.467886"
                                 z3="-1.320815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.738759"
                                 y3="-1.950327"
                                 z3="-1.499518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.306284"
                                 y3="0.882376"
                                 z3="0.240213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.772231"
                                 y3="1.49563"
                                 z3="1.568874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.300602"
                                 y3="-2.363361"
                                 z3="-2.151837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.388346"
                                 y3="-3.455634"
                                 z3="-1.104392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.227504"
                                 y3="-1.468289"
                                 z3="2.766212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.267474"
                                 y3="1.594241"
                                 z3="-2.678199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.304582"
                                 y3="3.287571"
                                 z3="-2.034074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.895804"
                                 y3="-0.411328"
                                 z3="0.425692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.087864"
                                 y3="0.606532"
                                 z3="-0.75968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.88408"
                                 y3="3.119256"
                                 z3="-3.605709">
                              <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 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 a38" order="S"/>
                           <bond atomRefs2="a16 a37" 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 11.057282 0.000000 5.113940 7.193390 0.000000 3.422783 9.162939 5.515076 0.000000 1.809402 11.534974 6.269806 2.796528 0.000000 1.601382 11.584677 4.991700 4.626081 2.780909 0.000000 1.603335 11.656845 5.940656 4.224429 2.823328 2.775300 0.000000 6.666929 4.522236 4.034156 4.932864 7.194750 7.425027 7.179944 0.000000 6.310112 7.050697 2.366138 6.131300 6.998412 5.952087 7.516261 4.830888 0.000000 6.691432 6.303004 4.427634 4.881123 6.649279 6.889774 7.952269 4.107555 3.126876 0.000000 6.928293 9.668299 5.913151 6.250096 6.636030 6.454549 8.503474 7.397161 4.104643 3.597515 0.000000 4.893852 8.746552 4.359876 4.048928 4.710727 4.768193 6.404913 5.605348 3.362151 2.662805 2.325671 0.000000 1.861679 9.207099 3.780109 2.416233 2.710196 2.818339 2.833943 4.826986 5.001456 5.131168 6.168446 3.905679 0.000000 5.081424 6.202593 3.237261 3.341081 5.383963 5.678840 6.014771 2.314936 3.550254 2.531128 5.319002 3.337826 3.257458 0.000000 7.749198 4.947436 4.661586 5.891437 7.871132 7.990649 8.879818 3.704871 3.412053 1.455031 4.765331 4.053728 6.052720 3.002973 0.000000 7.343869 5.827806 2.269170 7.216096 8.356375 7.176835 8.183944 4.283587 2.345418 4.552208 6.412518 5.460109 5.886227 4.197926 4.138116 0.000000 9.960245 2.690933 6.097635 8.078535 10.266673 10.265205 10.886355 4.324050 5.169963 4.131753 7.222396 6.696649 8.159624 4.972264 2.677515 4.711395 0.000000 12.315470 2.817602 8.170323 10.433985 12.657796 12.582133 13.199144 6.402048 7.201610 6.418651 9.208550 8.979420 10.511308 7.343045 4.979512 6.418149 2.391686 0.000000 3.103334 8.091164 2.407706 3.429889 4.194859 3.630303 3.845480 3.862125 4.027637 4.676985 6.192982 4.026550 1.504295 2.623955 5.318858 4.498863 7.157464 9.439842 0.000000 3.959563 7.157730 3.231707 2.632756 4.470375 4.795734 4.687689 2.763494 4.304578 3.861258 6.102648 3.870543 2.103800 1.436719 4.433385 4.790438 6.264299 8.591627 1.605943 0.000000 2.948604 8.555537 4.317669 1.251286 3.023229 4.039107 3.804762 4.186889 5.194676 4.478881 6.023296 3.704917 1.404408 2.562807 5.393903 6.115982 7.513753 9.881077 2.183312 1.558888 0.000000 3.746920 8.179202 1.479553 4.443910 4.845086 3.611460 4.774683 4.482781 2.805692 4.322065 5.302564 3.468640 2.537064 3.018626 4.987515 3.634101 6.906897 9.137123 1.532221 2.681773 3.283067 0.000000 6.336779 4.829906 3.647230 4.494086 6.715435 6.947744 7.119125 1.272948 3.909677 2.837087 6.158983 4.468665 4.480238 1.388683 2.582759 3.911191 3.872025 6.173486 3.603423 2.446400 3.782282 3.944289 0.000000 7.534245 4.099477 4.315260 5.626608 7.807013 7.958132 8.469312 2.452362 3.766556 2.315802 5.824394 4.665295 5.721974 2.495981 1.338970 3.847403 2.484854 4.863700 4.842745 3.827277 5.029621 4.795416 1.531192 0.000000 6.194793 6.603401 1.414063 6.180020 7.129267 5.960928 7.189059 4.229846 1.256993 3.783533 5.291863 4.191976 4.800608 3.427382 3.814676 1.371296 5.159467 7.152233 3.547989 3.964427 5.096098 2.460580 3.592671 3.728352 0.000000 8.847942 2.648736 5.216779 6.941488 9.204565 9.288946 9.670225 2.916001 4.751859 3.663178 7.080301 6.109996 7.009393 3.832238 2.355726 4.207816 1.415434 3.593296 6.002938 5.025347 6.336585 5.968397 2.589141 1.481071 4.543043 0.000000 9.284844 1.796862 5.710311 7.387356 9.743886 9.863880 9.901491 2.760594 5.741911 4.873266 8.356094 7.175031 7.429489 4.438114 3.683195 4.748381 2.374046 3.855438 6.363782 5.367552 6.759476 6.555000 3.054263 2.566823 5.273982 1.393494 0.000000 11.069017 1.865472 7.053568 9.172782 11.434327 11.415260 11.901274 5.032210 6.301939 5.439044 8.516183 7.999818 9.244194 6.077624 3.987248 5.484703 1.316595 1.373589 8.176217 7.283573 8.598624 7.985545 4.854572 3.631811 6.155540 2.267525 2.509274 0.000000 7.167979 7.312004 4.959210 5.764300 7.069640 7.071361 8.579108 5.481676 3.080147 1.461769 2.387064 2.470758 5.846387 3.785306 2.399552 4.969962 4.867876 6.939630 5.479911 4.974842 5.398789 4.783215 4.215837 3.560546 4.113720 4.738056 6.051130 6.172786 0.000000 6.124414 8.554156 4.870083 5.139805 5.929266 5.887833 7.637104 6.029646 3.259569 2.359641 1.387253 1.249910 5.093730 3.936486 3.657718 5.474608 6.250577 8.401440 5.022159 4.778925 4.828336 4.278556 4.796863 4.582460 4.330476 5.922788 7.138206 7.564210 1.519540 0.000000 3.450862 8.221330 2.634017 4.163465 4.798711 4.029034 3.750206 4.029710 4.694909 5.601332 7.237963 5.114544 2.187916 3.397158 6.065880 4.672368 7.610392 9.796305 1.102181 2.283649 2.953729 2.193280 4.097650 5.416526 3.962300 6.398865 6.550021 8.512974 6.457491 6.078058 0.000000 4.543519 6.833241 3.774806 3.105135 5.111213 5.551508 4.934436 2.311264 5.103391 4.602542 7.150154 4.945579 2.794596 2.080371 4.919902 5.149640 6.362657 8.591329 2.245616 1.104349 2.218936 3.501442 2.526585 4.050042 4.571703 5.013995 5.066179 7.237691 5.846261 5.802314 2.436970 0.000000 3.988598 8.205338 2.131704 4.244702 4.717125 3.766523 5.267139 4.687245 2.333274 3.535114 4.209477 2.403317 2.791760 2.809264 4.414421 3.848090 6.615308 8.890147 2.200241 2.853347 3.255947 1.103030 3.872247 4.494341 2.510704 5.796188 6.585813 7.792142 3.816788 3.187879 3.119310 3.858862 0.000000 3.526347 9.168930 2.100822 5.055904 4.851186 3.008039 4.508622 5.514228 3.421578 5.286011 5.694727 4.041314 2.869665 4.100410 6.003507 4.231139 7.908026 10.086857 2.181551 3.608019 3.939654 1.103644 5.040325 5.872288 3.111195 7.014748 7.583092 8.970969 5.560395 4.868739 2.555714 4.373367 1.800599 0.000000 5.163337 6.647445 3.480331 3.437855 5.276672 5.574191 6.314287 3.229130 3.161426 1.725068 4.309343 2.409868 3.485488 1.034581 2.631437 4.362767 5.016600 7.405957 3.069361 2.165768 2.826612 3.088746 2.089449 2.625995 3.413331 4.094671 4.960218 6.234846 2.848799 2.923037 4.016663 3.019148 2.508797 4.119199 0.000000 2.351031 10.835861 6.151382 1.840654 1.027017 3.521917 3.261510 6.521449 6.826883 6.090143 6.501488 4.456766 2.527416 4.763329 7.272606 8.129505 9.623774 12.008561 3.988073 3.898372 2.354043 4.808334 6.053285 7.156909 6.949514 8.536517 9.046667 10.771562 6.658266 5.659556 4.655571 4.483528 4.630956 5.042286 4.699585 0.000000 8.219802 5.525087 3.218479 7.899327 9.132472 8.011278 9.129477 4.774319 2.607776 4.624916 6.453273 5.820254 6.738934 4.752337 4.001483 1.016578 4.228278 5.724021 5.402582 5.546990 6.866216 4.492506 4.320933 3.885003 2.063124 4.029431 4.683652 4.942750 4.898461 5.616857 5.648033 5.917939 4.533123 5.098164 4.801309 8.874709 0.000000 7.426610 5.751167 2.394871 7.410553 8.571320 7.360101 8.080537 4.147824 3.239253 5.268401 7.312091 6.159695 5.974697 4.475323 4.803499 1.017550 5.110511 6.712755 4.500321 4.853989 6.258319 3.866058 4.081725 4.255249 2.080912 4.460184 4.703209 5.726193 5.847825 6.309456 4.434455 5.020702 4.325859 4.410790 4.847480 8.343504 1.767034 0.000000 8.807738 2.530647 5.555742 6.948007 9.322341 9.510311 9.275973 2.148580 6.004698 5.214322 8.720628 7.280938 6.969073 4.227318 4.236951 4.938086 3.414717 4.906412 5.923272 4.905019 6.304541 6.337488 2.871385 2.954039 5.392577 2.227828 1.085187 3.579795 6.509123 7.427593 5.986021 4.410597 6.504312 7.350178 4.939024 8.614766 5.084044 4.723729 0.000000 7.591533 7.139704 4.688019 6.538314 7.714447 7.340987 8.981082 5.679866 2.500769 2.112296 2.741090 3.097512 6.271152 4.205127 2.540594 4.335270 4.648304 6.583241 5.689887 5.388718 6.003817 4.767810 4.473696 3.684409 3.610636 4.678831 6.007005 5.906561 1.103454 2.150922 6.580710 6.233993 3.885178 5.477514 3.391253 7.384131 4.123958 5.290814 6.546940 0.000000 8.035303 7.598881 6.048008 6.365174 7.749312 7.975904 9.463305 6.188727 4.130262 2.124526 2.612975 3.237504 6.749440 4.608490 2.822811 5.922164 5.051770 6.940086 6.483932 5.842508 6.172344 5.864129 4.930325 4.096801 5.165100 5.127419 6.478178 6.312494 1.103774 2.180122 7.476484 6.667027 4.882209 6.638519 3.681336 7.288343 5.739247 6.807506 7.025566 1.812082 0.000000 13.148256 2.946289 8.949363 11.252006 13.525924 13.451154 13.967668 7.033045 8.109709 7.388801 10.222480 9.955729 11.328334 8.173615 5.942257 7.148981 3.301028 1.015119 10.224161 9.369822 10.694263 9.972336 6.943181 5.719707 7.977793 4.359922 4.350841 2.096678 7.948574 9.404242 10.511646 9.285016 9.785571 10.916450 8.305560 12.861666 6.462226 7.345472 5.328060 7.588887 7.948365 0.000000 12.464314 3.752766 8.346555 10.605846 12.742708 12.640651 13.448894 6.897484 7.101732 6.287050 8.782982 8.805224 10.701046 7.543303 4.907711 6.576729 2.622645 1.017831 9.677512 8.863673 10.082593 9.254548 6.492305 5.066062 7.218176 3.996890 4.544570 2.058545 6.607113 8.103242 10.121856 8.982412 8.903245 10.180737 7.466546 12.119179 5.803123 7.007462 5.624871 6.207513 6.500646 1.758952 0.000000 6.501218 10.473933 6.126718 6.177562 6.150158 5.906801 8.100828 7.887121 4.561254 4.318984 0.995671 2.425316 6.001435 5.697599 5.579254 6.903985 8.099459 10.140140 6.203275 6.274792 5.992985 5.323426 6.689614 6.540161 5.688353 7.859618 9.086310 9.401547 3.265535 1.966440 7.244898 7.359913 4.255739 5.555825 4.720614 6.144419 7.048716 7.758514 9.368844 3.621911 3.558923 11.151831 9.742147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2402612 0.0731166 0.0666635</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="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= 18393 LenP2D= 55127.</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">-2339.18850135018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.88445834610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.304043004087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.57046984962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.686011503528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.81181809571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241348246089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.14177920618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329961110470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.20727316309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065493956911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22186114544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014587982341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22581648305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003955337615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22631003071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000493547655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22636282610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052795393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22637586514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013039040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624357487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000132290263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624348185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624355571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624792878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004373070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624820138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624821040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624821093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624821096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.22624821097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2340.22624821</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">2.335001022008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.243817052375e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.299696318880e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377774 IEndB=      377774 NGot=   536870912 MDV=   536628459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536628459 LenY=   536509682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.35344849e+00 -8.60437236e-01 -3.42463918e-01</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">-0.035334460 0.033437243 -0.002392594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026453263 -0.065263518 0.029750528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016208286 -0.000902665 0.036685936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014231597 0.040488473 0.008827578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572194 0.056091922 -0.045633459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106213 -0.107819068 -0.099169925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.097551755 -0.003413452 0.124036752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013752035 0.010141707 0.059231273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015584042 -0.002406640 -0.041525506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030251306 -0.007384611 0.019267847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013897490 0.018745629 -0.021917810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031240041 -0.006564106 0.022553898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038387618 0.012260523 0.013661525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012539628 -0.006826006 0.016431114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030484778 0.008858552 -0.018121546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006749597 -0.000673099 0.013464491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010807197 0.011004835 -0.013476326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021012750 -0.003254999 -0.010548344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012002332 -0.026028603 -0.018182372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006125329 0.010677278 -0.001140135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013659904 -0.010186899 0.000204189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019498868 0.000726800 -0.009367270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016246898 -0.011688266 -0.041566508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543162 -0.015585340 -0.003441202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027601882 -0.015197139 0.011476424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045552954 0.032922200 0.005418758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025325154 -0.008593734 0.018243065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024678535 0.026110538 -0.032537055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004566642 0.014041307 -0.012309342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013606769 -0.015672543 0.002956960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123345 -0.003347863 0.003412317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005684887 0.005032687 0.003132057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003528907 0.004751694 -0.005787124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005270678 -0.001178900 -0.006174178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002202876 -0.001734202 -0.003620496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445329 0.009273350 0.006817445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003303102 0.000409990 -0.006194844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630025 0.002127492 0.003196216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668985 0.001414902 0.002452066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005109251 0.002525959 -0.008033076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007174993 0.004455431 -0.003824185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377012 -0.001831426 0.001291882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005495395 0.004592228 0.000287767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009211396 0.005462339 0.002163208</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.124036752</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026348949</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">-2340.35472570308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35478821676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062513677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35477684134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011375416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500387214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227030799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500027280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003599336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500360945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003336651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500579073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002181278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500801963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002228899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500807743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500808117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500808143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500808153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35500808170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</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">-2340.35500808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331777507465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.249927154091e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.333210446824e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      377774 IEndB=      377774 NGot=   536870912 MDV=   536628459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536628459 LenY=   536509682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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">-88.358806 -88.131676 -18.840467 -18.839276 -18.820581 -18.816010 -18.810845 -18.809865 -18.804905 -18.797205 -18.767151 -18.761463 -14.089876 -14.078861 -14.046993 -14.046378 -14.045970 -14.007587 -10.071131 -10.069272 -10.056140 -10.034937 -10.015765 -9.995102 -9.994168 -9.987756 -9.982435 -9.976729 -9.965767 -9.940355 -7.946898 -7.733072 -5.966082 -5.965803 -5.964961 -5.754909 -5.750810 -5.744237 -1.049140 -1.039444 -1.026497 -1.021014 -1.010669 -0.976160 -0.967142 -0.948387 -0.937696 -0.928511 -0.925811 -0.917295 -0.867262 -0.858663 -0.855622 -0.830024 -0.742763 -0.736242 -0.715621 -0.707193 -0.678396 -0.658760 -0.619500 -0.607778 -0.587112 -0.570347 -0.566367 -0.562296 -0.552020 -0.534671 -0.527128 -0.515850 -0.501982 -0.497848 -0.489400 -0.482159 -0.475579 -0.471256 -0.464986 -0.456516 -0.454311 -0.447453 -0.443196 -0.439315 -0.426425 -0.418028 -0.412366 -0.410287 -0.406048 -0.400231 -0.393969 -0.388091 -0.387571 -0.384682 -0.376526 -0.368971 -0.367205 -0.362561 -0.360242 -0.346161 -0.336999 -0.323765 -0.309669 -0.305984 -0.303425 -0.301071 -0.299036 -0.292321 -0.277381 -0.274744 -0.271350 -0.267294 -0.266326 -0.262995 -0.260084 -0.256472 -0.252552 -0.242464 -0.240544 -0.237232 -0.224764 -0.197193 -0.148367 -0.117186 -0.100456 -0.079137 -0.077459 -0.054875 -0.048708 -0.037232 -0.028025 -0.016094 -0.008193 0.006099 0.017320 0.021259 0.023476 0.048616 0.054140 0.061290 0.065002 0.071452 0.079203 0.081653 0.085091 0.089313 0.102199 0.104776 0.109228 0.117289 0.123310 0.129430 0.130755 0.142936 0.148439 0.151092 0.161182 0.164063 0.172160 0.180336 0.186549 0.196632 0.201449 0.211567 0.216905 0.227138 0.234442 0.237173 0.244330 0.246459 0.258702 0.264042 0.271882 0.277288 0.282444 0.287339 0.291730 0.296906 0.298620 0.306677 0.311340 0.314278 0.325833 0.329268 0.332705 0.341835 0.343289 0.347600 0.355962 0.361856 0.366917 0.371178 0.377495 0.387243 0.393730 0.398122 0.406049 0.410809 0.414042 0.416185 0.423879 0.437032 0.445876 0.454077 0.460546 0.465956 0.469350 0.475163 0.483066 0.485269 0.488070 0.491427 0.497973 0.506117 0.512147 0.521830 0.530868 0.534503 0.548286 0.554474 0.562538 0.568320 0.574120 0.582498 0.594090 0.601517 0.606193 0.617328 0.622744 0.635420 0.639549 0.640676 0.647775 0.654023 0.664080 0.671278 0.694066 0.705939 0.715705 0.720388 0.722977 0.729034 0.734975 0.742478 0.748072 0.750984 0.759656 0.779831 0.781092 0.784832 0.802829 0.803586 0.813506 0.823005 0.833778 0.837048 0.860968 0.863684 0.876700 0.884609 0.892855 0.900569 0.905613 0.906886 0.926260 0.932422 0.939455 0.956465 0.962644 0.978515 0.988755 0.996156 1.006700 1.010318 1.023916 1.038105 1.055116 1.070582 1.075526 1.082058 1.092735 1.098539 1.114883 1.153523 1.158830 1.199001 1.224681 1.251295 1.297425 1.303601 1.322287 1.336862 1.344343 1.364218 1.377399 1.390678 1.420020 1.448944 1.522961 1.549571 1.584979 1.608187 1.652561 1.676384 1.699425 1.710520 1.745237 1.754996 4.995208 5.004900 5.021398 5.073515 5.098702 5.185189 7.122388 7.396122 22.296656 22.337471 22.347372 22.388144 22.432629 22.468339 22.530657 22.534648 22.584279 22.598402 22.609439 22.680268 31.423966 31.432065 31.437505 31.475126 31.509713 31.550879 41.368210 41.384251 41.423442 41.443072 41.478309 41.480878 41.496086 41.516692 41.521680 41.552747 191.325101 191.649724</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">121.099135 121.095961 29.116656 29.115933 29.116271 29.117571 29.117733 29.117773 29.117021 29.116942 29.117207 29.117274 22.044507 22.046546 22.043443 22.046652 22.045840 22.045691 15.960327 15.957752 15.956260 15.957241 15.956787 15.958554 15.956588 15.956733 15.953189 15.957584 15.955553 15.953558 18.411135 18.392204 17.474346 17.478016 17.481152 17.454647 17.459568 17.470876 2.495984 2.527471 2.423086 2.478327 2.596926 2.454374 2.854411 2.733137 2.769419 2.892951 2.049117 1.872147 2.177388 2.085540 1.944569 2.082720 2.165151 2.016712 1.790351 1.787120 1.985511 2.343032 1.839278 2.029785 1.945418 1.611978 1.824725 1.849983 1.711597 1.748134 1.485362 1.606432 1.581393 1.564600 1.714641 2.081283 1.581062 1.607107 1.382789 2.017582 1.886226 1.959403 2.288106 2.436930 1.793065 1.658713 1.912501 1.797555 1.875879 1.982538 1.616029 1.488852 1.859951 1.679626 1.834510 2.148298 2.193181 1.704281 2.165899 1.996418 1.758954 2.096543 2.091957 1.832246 2.203014 2.249984 2.270780 2.115795 2.107269 2.132270 2.357894 2.391412 2.389348 2.146367 2.282433 2.026021 2.419424 2.090271 1.982449 2.197483 2.285938 1.734118 3.645431 2.008648 3.115649 2.363150 2.304500 2.057268 2.890544 2.117590 2.415411 2.211092 2.707483 2.204359 1.907646 3.102677 1.956385 1.777218 1.939111 2.086117 2.102565 1.915443 1.919205 1.618206 1.641800 1.821155 1.702834 1.546091 1.788890 1.703577 2.109621 1.754553 1.829638 2.081378 1.874270 1.885375 1.932713 1.603209 2.315887 1.825023 1.637374 1.516969 1.949479 1.741119 1.766397 1.652311 1.788828 1.597297 1.695826 1.890095 1.526575 1.868656 1.738845 1.674184 1.563514 1.704257 1.920197 1.803810 2.070508 1.844055 1.895267 2.042904 2.195129 1.768991 1.944891 2.237497 1.948258 1.994607 2.187138 1.623485 2.201527 2.366073 2.053527 2.175688 2.138417 2.015996 2.523351 2.295613 2.209264 1.973361 2.598832 2.212949 2.078113 2.890517 2.785328 2.254803 2.647596 2.616832 2.746744 2.979478 2.927902 2.408273 2.433285 2.517130 2.507953 2.770189 2.489885 2.329914 2.270508 2.298694 2.655329 2.318324 2.221505 2.385758 2.293819 2.387931 2.496572 2.298614 2.459684 2.388490 2.598667 2.455545 2.341491 2.418193 2.455248 2.471416 2.639205 2.700018 2.557588 2.664052 2.652782 2.539620 2.559806 2.579568 2.594463 2.624602 2.623685 2.683754 2.613080 2.687620 2.726448 2.797650 2.764004 2.840695 2.823772 2.808053 2.784540 2.837021 2.827875 2.801352 2.851022 2.991558 3.064421 2.845742 2.928876 2.867399 2.950849 2.900836 2.998935 2.855052 2.905279 2.852236 2.791664 3.032463 2.902870 2.858260 2.913241 2.992684 2.856818 2.999378 2.633368 2.819140 2.835671 3.074842 3.065742 3.037394 3.114750 3.185690 3.191784 3.029683 3.454622 3.285579 3.454953 4.452322 4.258994 3.875361 3.902130 4.051489 4.232869 4.179533 4.710950 5.041872 4.610060 5.085813 5.115317 5.176758 5.120927 5.224103 13.807144 13.849792 13.846036 13.839679 13.892441 13.873401 29.631629 29.767349 57.410551 57.405385 57.399175 57.411061 57.401013 57.409752 57.393221 57.388760 57.393431 57.378831 57.402291 57.386623 80.073604 80.072525 80.075026 80.066354 80.071950 80.067323 105.857616 105.855319 105.854585 105.851006 105.844647 105.845570 105.845996 105.841999 105.846871 105.842913 495.127149 495.242249</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.331777507465D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24472.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T08:16:00.000+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">1.296155 0.345587 -0.261822 -0.121702 -0.561988 -0.498310 -0.481931 -0.180732 -0.248635 -0.214997 -0.400344 -0.191003 -0.542605 -0.355716 0.072699 -0.618386 0.034254 -0.563187 -0.105273 -0.192315 0.228890 -0.316069 0.166558 -0.123462 0.290930 0.308975 -0.750172 -0.281389 -0.319170 0.154959 0.307308 0.313164 0.231649 0.286218 0.347282 0.423536 0.347402 0.328760 0.279637 0.247803 0.256398 0.326105 0.343926 0.391012</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">-18.81601 -18.81085 -18.80986 -18.80490 -18.79721 -18.76715 -18.76146 -14.08988 -14.07886 -14.04699 -14.04638 -14.04597 -14.00759 -10.07113 -10.06927 -10.05614 -10.03494 -10.01577 -9.99510 -9.99417 -9.98776 -9.98244 -9.97673 -9.96577 -9.94035 -7.94690 -7.73307 -5.96608 -5.96580 -5.96496 -5.75491 -5.75081 -5.74424 -1.04914 -1.03944 -1.02650 -1.02101 -1.01067 -0.97616 -0.96714 -0.94839 -0.93770 -0.92851 -0.92581 -0.91730 -0.86726 -0.85866 -0.85562 -0.83002 -0.74276 -0.73624 -0.71562 -0.70719 -0.67840 -0.65876 -0.61950 -0.60778 -0.58711 -0.57035 -0.56637 -0.56230 -0.55202 -0.53467 -0.52713 -0.51585 -0.50198 -0.49785 -0.48940 -0.48216 -0.47558 -0.47126 -0.46499 -0.45652 -0.45431 -0.44745 -0.44320 -0.43932 -0.42642 -0.41803 -0.41237 -0.41029 -0.40605 -0.40023 -0.39397 -0.38809 -0.38757 -0.38468 -0.37653 -0.36897 -0.36720 -0.36256 -0.36024 -0.34616 -0.33700 -0.32376 -0.30967 -0.30598 -0.30342 -0.30107 -0.29904 -0.29232 -0.27738 -0.27474 -0.27135 -0.26729 -0.26633 -0.26300 -0.26008 -0.25647 -0.25255 -0.24246 -0.24054 -0.23723 -0.22476 -0.19719</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.14837 -0.11719 -0.10046 -0.07914 -0.07746 -0.05487 -0.04871 -0.03723 -0.02802 -0.01609 -0.00819 0.00610 0.01732 0.02126 0.02348 0.04862 0.05414 0.06129 0.06500 0.07145 0.07920 0.08165 0.08509 0.08931 0.10220 0.10478 0.10923 0.11729 0.12331 0.12943 0.13076 0.14294 0.14844 0.15109 0.16118 0.16406 0.17216 0.18034 0.18655 0.19663 0.20145 0.21157 0.21690 0.22714 0.23444 0.23717 0.24433 0.24646 0.25870 0.26404 0.27188 0.27729 0.28244 0.28734 0.29173 0.29691 0.29862 0.30668 0.31134 0.31428 0.32583 0.32927 0.33271 0.34184 0.34329 0.34760 0.35596 0.36186 0.36692 0.37118 0.37750 0.38724 0.39373 0.39812 0.40605 0.41081 0.41404 0.41618 0.42388 0.43703 0.44588 0.45408 0.46055 0.46596 0.46935 0.47516 0.48307 0.48527 0.48807 0.49143 0.49797 0.50612 0.51215 0.52183 0.53087 0.53450 0.54829 0.55447 0.56254 0.56832 0.57412 0.58250 0.59409 0.60152 0.60619 0.61733 0.62274 0.63542 0.63955 0.64068 0.64777 0.65402 0.66408 0.67128 0.69407 0.70594 0.71571 0.72039 0.72298 0.72903 0.73498 0.74248 0.74807 0.75098 0.75966 0.77983 0.78109 0.78483 0.80283 0.80359 0.81351 0.82300 0.83378 0.83705 0.86097 0.86368 0.87670 0.88461 0.89286 0.90057 0.90561 0.90689 0.92626 0.93242 0.93945 0.95647 0.96264 0.97851 0.98876 0.99616 1.00670 1.01032 1.02392 1.03810 1.05512 1.07058 1.07553 1.08206 1.09274 1.09854 1.11488 1.15352 1.15883 1.19900 1.22468 1.25130 1.29742 1.30360 1.32229 1.33686 1.34434 1.36422 1.37740 1.39068 1.42002 1.44894 1.52296 1.54957 1.58498 1.60819 1.65256 1.67638 1.69943 1.71052 1.74524 1.75500 4.99521 5.00490 5.02140 5.07352 5.09870 5.18519 7.12239 7.39612 22.29666 22.33747 22.34737 22.38814 22.43263 22.46834 22.53066 22.53465 22.58428 22.59840 22.60944 22.68027 31.42397 31.43207 31.43750 31.47513 31.50971 31.55088 41.36821 41.38425 41.42344 41.44307 41.47831 41.48088 41.49609 41.51669 41.52168 41.55275 191.32510 191.64972</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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                  <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 a38" order="S"/>
                  <bond atomRefs2="a16 a37" 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>
               <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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002584</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="5.25085"
                        y3="-0.57095"
                        z3="0.5552"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.66872"
                        y3="-1.35217"
                        z3="2.1096"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.72182"
                        y3="-2.32461"
                        z3="-1.04637"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.05365"
                        y3="1.45245"
                        z3="2.22662"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.52674"
                        y3="1.17286"
                        z3="0.95138"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.47252"
                        y3="-0.79261"
                        z3="-1.0152"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.97602"
                        y3="-1.53531"
                        z3="1.61105"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.15724"
                        y3="-1.11546"
                        z3="2.31242"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.30938"
                        y3="-0.70185"
                        z3="-2.42546"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.91084"
                        y3="1.76711"
                        z3="-0.60342"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.90821"
                        y3="3.0924"
                        z3="-3.40998"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.58539"
                        y3="1.92287"
                        z3="-1.51727"/>
                  <atom elementType="N"
                        id="a13"
                        x3="3.4219"
                        y3="-0.53368"
                        z3="0.90077"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.23946"
                        y3="0.15738"
                        z3="0.97525"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.23432"
                        y3="1.21379"
                        z3="-0.35978"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.43433"
                        y3="-2.62302"
                        z3="-1.68753"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-4.66921"
                        y3="0.24367"
                        z3="0.18727"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-7.04157"
                        y3="-0.02157"
                        z3="0.0399"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.27447"
                        y3="-1.44934"
                        z3="0.57235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.41034"
                        y3="-0.47718"
                        z3="1.51427"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.69564"
                        y3="0.39137"
                        z3="1.66837"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.92773"
                        y3="-1.47675"
                        z3="-0.91988"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.02212"
                        y3="-0.2469"
                        z3="1.39168"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.22872"
                        y3="0.33054"
                        z3="0.64655"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.35467"
                        y3="-1.78339"
                        z3="-1.78652"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.5780"
                        y3="-0.17868"
                        z3="0.98372"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.90302"
                        y3="-1.02612"
                        z3="2.04109"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.81342"
                        y3="-0.25139"
                        z3="0.61049"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.81565"
                        y3="2.3007"
                        z3="-1.96099"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.67647"
                        y3="2.39898"
                        z3="-2.23103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.3982"
                        y3="-2.46569"
                        z3="0.98042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.14584"
                        y3="-0.98655"
                        z3="2.45776"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.73248"
                        y3="-0.46789"
                        z3="-1.32082"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.73876"
                        y3="-1.95033"
                        z3="-1.49952"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.30628"
                        y3="0.88238"
                        z3="0.24021"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.77223"
                        y3="1.49563"
                        z3="1.56887"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.3006"
                        y3="-2.36336"
                        z3="-2.15184"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.38835"
                        y3="-3.45563"
                        z3="-1.10439"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2275"
                        y3="-1.46829"
                        z3="2.76621"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.26747"
                        y3="1.59424"
                        z3="-2.6782"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.30458"
                        y3="3.28757"
                        z3="-2.03407"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.8958"
                        y3="-0.41133"
                        z3="0.42569"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.08786"
                        y3="0.60653"
                        z3="-0.75968"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.88408"
                        y3="3.11926"
                        z3="-3.60571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" 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 a38" order="S"/>
                  <bond atomRefs2="a16 a37" 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-4090.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=000002584-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=4GB</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">000002584</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">0.000238 0.000064 0.077618 0.025942</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">-1.478275e-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">3493.9285679000</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="5.250846"
                                 y3="-0.570945"
                                 z3="0.555195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.668723"
                                 y3="-1.352173"
                                 z3="2.1096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.721823"
                                 y3="-2.324605"
                                 z3="-1.046372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.053654"
                                 y3="1.452447"
                                 z3="2.226624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.526738"
                                 y3="1.172861"
                                 z3="0.951376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.472517"
                                 y3="-0.792611"
                                 z3="-1.015204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.976015"
                                 y3="-1.535307"
                                 z3="1.611045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.157244"
                                 y3="-1.115455"
                                 z3="2.312419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.309375"
                                 y3="-0.701845"
                                 z3="-2.425462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.91084"
                                 y3="1.767111"
                                 z3="-0.603417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.908206"
                                 y3="3.092403"
                                 z3="-3.409979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.585388"
                                 y3="1.922868"
                                 z3="-1.517267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.421903"
                                 y3="-0.533678"
                                 z3="0.900774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.239462"
                                 y3="0.157379"
                                 z3="0.975246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.234315"
                                 y3="1.213787"
                                 z3="-0.359775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.434331"
                                 y3="-2.623021"
                                 z3="-1.687529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-4.669209"
                                 y3="0.243674"
                                 z3="0.187267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-7.041569"
                                 y3="-0.021573"
                                 z3="0.039895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.274471"
                                 y3="-1.449341"
                                 z3="0.572345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.410336"
                                 y3="-0.477181"
                                 z3="1.514273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.695641"
                                 y3="0.391367"
                                 z3="1.668365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.92773"
                                 y3="-1.476747"
                                 z3="-0.919875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.022115"
                                 y3="-0.246902"
                                 z3="1.391684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.228715"
                                 y3="0.330543"
                                 z3="0.64655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.354668"
                                 y3="-1.783389"
                                 z3="-1.786524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.578003"
                                 y3="-0.178679"
                                 z3="0.983721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.903019"
                                 y3="-1.026122"
                                 z3="2.041092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.813419"
                                 y3="-0.251388"
                                 z3="0.610492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.815654"
                                 y3="2.300695"
                                 z3="-1.960987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.676465"
                                 y3="2.398979"
                                 z3="-2.231026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.398203"
                                 y3="-2.46569"
                                 z3="0.980421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.14584"
                                 y3="-0.986545"
                                 z3="2.457764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.732483"
                                 y3="-0.467886"
                                 z3="-1.320815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.738759"
                                 y3="-1.950327"
                                 z3="-1.499518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.306284"
                                 y3="0.882376"
                                 z3="0.240213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.772231"
                                 y3="1.49563"
                                 z3="1.568874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.300602"
                                 y3="-2.363361"
                                 z3="-2.151837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.388346"
                                 y3="-3.455634"
                                 z3="-1.104392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.227504"
                                 y3="-1.468289"
                                 z3="2.766212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.267474"
                                 y3="1.594241"
                                 z3="-2.678199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.304582"
                                 y3="3.287571"
                                 z3="-2.034074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.895804"
                                 y3="-0.411328"
                                 z3="0.425692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.087864"
                                 y3="0.606532"
                                 z3="-0.75968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.88408"
                                 y3="3.119256"
                                 z3="-3.605709">
                              <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 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 a38" order="S"/>
                           <bond atomRefs2="a16 a37" 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 11.057282 0.000000 5.113941 7.193390 0.000000 3.422783 9.162939 5.515076 0.000000 1.809402 11.534974 6.269807 2.796528 0.000000 1.601383 11.584677 4.991700 4.626082 2.780909 0.000000 1.603335 11.656844 5.940656 4.224430 2.823329 2.775300 0.000000 6.666929 4.522235 4.034156 4.932864 7.194751 7.425028 7.179943 0.000000 6.310112 7.050697 2.366138 6.131300 6.998412 5.952087 7.516261 4.830887 0.000000 6.691432 6.303003 4.427633 4.881123 6.649280 6.889774 7.952269 4.107554 3.126876 0.000000 6.928293 9.668299 5.913151 6.250096 6.636030 6.454550 8.503474 7.397161 4.104643 3.597515 0.000000 4.893852 8.746553 4.359875 4.048928 4.710727 4.768193 6.404913 5.605348 3.362152 2.662806 2.325671 0.000000 1.861678 9.207099 3.780110 2.416232 2.710197 2.818339 2.833943 4.826986 5.001456 5.131168 6.168446 3.905679 0.000000 5.081424 6.202593 3.237261 3.341081 5.383963 5.678841 6.014771 2.314935 3.550254 2.531128 5.319002 3.337827 3.257459 0.000000 7.749198 4.947436 4.661586 5.891437 7.871133 7.990650 8.879818 3.704871 3.412053 1.455031 4.765331 4.053728 6.052720 3.002974 0.000000 7.343869 5.827806 2.269170 7.216096 8.356376 7.176836 8.183944 4.283587 2.345419 4.552208 6.412518 5.460110 5.886228 4.197925 4.138116 0.000000 9.960244 2.690933 6.097635 8.078535 10.266674 10.265205 10.886354 4.324049 5.169962 4.131753 7.222395 6.696649 8.159624 4.972264 2.677514 4.711394 0.000000 12.315470 2.817602 8.170324 10.433985 12.657796 12.582133 13.199144 6.402048 7.201610 6.418651 9.208550 8.979420 10.511309 7.343046 4.979512 6.418150 2.391687 0.000000 3.103334 8.091163 2.407706 3.429889 4.194860 3.630304 3.845480 3.862124 4.027637 4.676985 6.192982 4.026550 1.504295 2.623955 5.318858 4.498863 7.157463 9.439842 0.000000 3.959563 7.157730 3.231707 2.632756 4.470375 4.795734 4.687688 2.763494 4.304578 3.861258 6.102649 3.870544 2.103800 1.436719 4.433386 4.790438 6.264299 8.591628 1.605943 0.000000 2.948604 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7.758514 9.368844 3.621911 3.558923 11.151832 9.742148 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="-5.14137"
                                 y3="-0.899475"
                                 z3="0.101114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.85402"
                                 y3="-2.014946"
                                 z3="-0.246155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.625052"
                                 y3="-0.446704"
                                 z3="2.457012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.947793"
                                 y3="-0.879825"
                                 z3="-2.526294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.460734"
                                 y3="-0.171503"
                                 z3="-1.524308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.420523"
                                 y3="0.20008"
                                 z3="1.23137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.788043"
                                 y3="-2.361144"
                                 z3="0.227699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.349433"
                                 y3="-2.276701"
                                 z3="-0.547474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.290917"
                                 y3="1.687176"
                                 z3="2.002956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.881961"
                                 y3="1.771036"
                                 z3="-1.066407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.097345"
                                 y3="4.702743"
                                 z3="-0.410999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.654098"
                                 y3="2.455314"
                                 z3="-0.629713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.301997"
                                 y3="-1.052001"
                                 z3="-0.142375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-0.145065"
                                 y3="-0.519737"
                                 z3="-0.743634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.232815"
                                 y3="1.313942"
                                 z3="-0.777661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="1.511532"
                                 y3="-0.002151"
                                 z3="3.078717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="4.720541"
                                 y3="0.423635"
                                 z3="-0.344469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="7.092455"
                                 y3="0.50824"
                                 z3="-0.049453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.138232"
                                 y3="-1.284431"
                                 z3="0.782035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.269762"
                                 y3="-1.395545"
                                 z3="-0.564243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.576834"
                                 y3="-1.060829"
                                 z3="-1.345048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.853277"
                                 y3="-0.098339"
                                 z3="1.709228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.146025"
                                 y3="-1.026918"
                                 z3="-0.6781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.299779"
                                 y3="-0.020278"
                                 z3="-0.68703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.400247"
                                 y3="0.52697"
                                 z3="2.474126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.67878"
                                 y3="-0.523442"
                                 z3="-0.490177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.076762"
                                 y3="-1.858549"
                                 z3="-0.459716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.897864"
                                 y3="-0.150326"
                                 z3="-0.210674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.711824"
                                 y3="3.166481"
                                 z3="-0.665713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.792766"
                                 y3="3.3595"
                                 z3="-0.576532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.209564"
                                 y3="-2.231098"
                                 z3="1.341976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.948669"
                                 y3="-2.438605"
                                 z3="-0.733093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.709979"
                                 y3="0.842001"
                                 z3="1.150746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.670882"
                                 y3="0.030497"
                                 z3="2.439267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.26755"
                                 y3="0.499374"
                                 z3="-0.873128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.692767"
                                 y3="-0.424869"
                                 z3="-2.157393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.348174"
                                 y3="0.570579"
                                 z3="3.152475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.51877"
                                 y3="-0.972104"
                                 z3="3.3862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.447793"
                                 y3="-2.738527"
                                 z3="-0.547277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.157541"
                                 y3="3.331676"
                                 z3="0.330108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.162804"
                                 y3="3.84928"
                                 z3="-1.406469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.975021"
                                 y3="0.012114"
                                 z3="0.024043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.083585"
                                 y3="1.525941"
                                 z3="-0.063021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.080877"
                                 y3="4.821459"
                                 z3="-0.311327">
                              <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 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 a38" order="S"/>
                           <bond atomRefs2="a16 a37" 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.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2402613 0.0731166 0.0666636</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= 18393 LenP2D= 55127.</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">-2339.30296273740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.86147684843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.441485888971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.37070068637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.490776162061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.15847475046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.212225935912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2335.15844721445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027536005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2323.67718649241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.481260722037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2330.42254158511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.745355092702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2259.05899308960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">71.363548495515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2329.15189971120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-70.092906621604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.51893207296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.367032361756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2337.75975330594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.759178767018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.37304114887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.613287842926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2339.98641251364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.613371364776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.26811307367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281700560029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.32477498376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056661910088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.34995514531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025180161550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35380055721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003845411897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35442117612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000620618911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35476980725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348631128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35481454076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044733517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35483514506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020604294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35488488447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049739415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35492409297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039208501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493396254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009869563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493567640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001713864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493598344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493609111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493609863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493610316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493610347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493610354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2340.35493610338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000160</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">-2340.35493610</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">32</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.331777870540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.249927213001e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.333210755465e+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=   536870912 MDV=   536627899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536627899 LenY=   536509122</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= 536870124 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 1.24D+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= 7.20D+02 4.20D+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= 3.43D+00 2.22D-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= 4.06D-03 7.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 1.75D-06 1.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 1.87D-10 1.05D-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= 2.86D-14 1.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 688 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 269.33 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">385.550 -23.326 257.214 11.214 -5.694 165.223</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">630.219 -85.512 689.330 22.754 -31.091 347.634</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">PT5946.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T08:41:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-88.35882 -88.13167 -18.84046 -18.83927 -18.82057 -18.81601 -18.81086 -18.80987 -18.80490 -18.79719 -18.76714 -18.76145 -14.08987 -14.07886 -14.04698 -14.04638 -14.04598 -14.00759 -10.07113 -10.06926 -10.05614 -10.03492 -10.01576 -9.99510 -9.99417 -9.98775 -9.98243 -9.97672 -9.96576 -9.94035 -7.94691 -7.73307 -5.96609 -5.96581 -5.96497 -5.75490 -5.75081 -5.74423 -1.04913 -1.03945 -1.02650 -1.02101 -1.01067 -0.97615 -0.96714 -0.94839 -0.93770 -0.92852 -0.92581 -0.91729 -0.86726 -0.85867 -0.85562 -0.83002 -0.74276 -0.73624 -0.71562 -0.70719 -0.67839 -0.65876 -0.61950 -0.60778 -0.58711 -0.57035 -0.56637 -0.56229 -0.55202 -0.53467 -0.52713 -0.51585 -0.50198 -0.49785 -0.48940 -0.48216 -0.47558 -0.47125 -0.46498 -0.45651 -0.45431 -0.44745 -0.44319 -0.43932 -0.42642 -0.41803 -0.41237 -0.41028 -0.40605 -0.40023 -0.39397 -0.38809 -0.38757 -0.38468 -0.37652 -0.36897 -0.36720 -0.36256 -0.36024 -0.34616 -0.33700 -0.32376 -0.30967 -0.30598 -0.30342 -0.30107 -0.29904 -0.29232 -0.27738 -0.27474 -0.27135 -0.26729 -0.26632 -0.26299 -0.26008 -0.25648 -0.25255 -0.24246 -0.24054 -0.23723 -0.22476 -0.19719</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.14837 -0.11718 -0.10046 -0.07913 -0.07745 -0.05487 -0.04871 -0.03723 -0.02802 -0.01609 -0.00819 0.00611 0.01732 0.02125 0.02348 0.04862 0.05415 0.06130 0.06501 0.07146 0.07921 0.08165 0.08508 0.08931 0.10221 0.10478 0.10922 0.11729 0.12332 0.12942 0.13076 0.14294 0.14844 0.15111 0.16121 0.16407 0.17219 0.18035 0.18656 0.19661 0.20147 0.21158 0.21696 0.22716 0.23451 0.23719 0.24435 0.24647 0.25872 0.26406 0.27188 0.27730 0.28254 0.28734 0.29176 0.29691 0.29865 0.30674 0.31137 0.31432 0.32586 0.32928 0.33270 0.34186 0.34333 0.34764 0.35599 0.36194 0.36691 0.37120 0.37748 0.38725 0.39375 0.39813 0.40604 0.41083 0.41404 0.41617 0.42389 0.43706 0.44587 0.45409 0.46057 0.46596 0.46933 0.47516 0.48308 0.48528 0.48807 0.49146 0.49799 0.50611 0.51215 0.52186 0.53087 0.53453 0.54831 0.55445 0.56256 0.56831 0.57413 0.58249 0.59410 0.60151 0.60620 0.61732 0.62274 0.63542 0.63953 0.64068 0.64777 0.65403 0.66410 0.67129 0.69405 0.70594 0.71573 0.72040 0.72294 0.72904 0.73499 0.74246 0.74809 0.75098 0.75965 0.77980 0.78110 0.78486 0.80284 0.80360 0.81350 0.82299 0.83379 0.83706 0.86099 0.86372 0.87670 0.88461 0.89285 0.90057 0.90561 0.90689 0.92625 0.93243 0.93945 0.95650 0.96265 0.97854 0.98875 0.99616 1.00670 1.01032 1.02392 1.03812 1.05511 1.07060 1.07555 1.08209 1.09276 1.09855 1.11490 1.15355 1.15884 1.19900 1.22467 1.25133 1.29743 1.30364 1.32231 1.33688 1.34437 1.36423 1.37739 1.39070 1.42005 1.44894 1.52296 1.54957 1.58500 1.60819 1.65253 1.67640 1.69944 1.71054 1.74526 1.75500 4.99520 5.00490 5.02137 5.07353 5.09870 5.18518 7.12235 7.39613 22.29666 22.33748 22.34737 22.38815 22.43263 22.46834 22.53067 22.53466 22.58428 22.59841 22.60945 22.68027 31.42395 31.43207 31.43751 31.47513 31.50973 31.55088 41.36821 41.38424 41.42345 41.44307 41.47832 41.48088 41.49610 41.51670 41.52169 41.55276 191.32509 191.64973</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">1.204959 0.238484 -0.292975 -0.215559 -0.544899 -0.464119 -0.450106 -0.290286 -0.298946 -0.324460 -0.401264 -0.252777 -0.536349 -0.386142 0.068106 -0.607615 -0.022546 -0.565276 0.000928 -0.280255 0.266407 -0.322947 0.237997 -0.100666 0.328014 0.345036 -0.675329 -0.207193 -0.298567 0.223254 0.300713 0.312794 0.283544 0.253926 0.421977 0.407610 0.350624 0.345987 0.325873 0.293101 0.261960 0.332160 0.339579 0.395243</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">1.204959 0.238484 -0.292975 -0.215559 -0.137289 -0.464119 -0.450106 -0.290286 -0.298946 -0.324460 -0.006021 -0.252777 -0.536349 0.035835 0.068106 0.088996 -0.022546 0.106463 0.301642 0.032539 0.266407 0.214523 0.237997 -0.100666 0.328014 0.345036 -0.349457 -0.207193 0.256494 0.223254</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.81404461e+00 9.25885759e-01 1.21238322e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.85550427e+02 -2.33257249e+01 2.57213771e+02 1.12141920e+01 -5.69352650e+00 1.65222879e+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">-6.3916 -2.6836 -0.0013 -0.0008 -0.0006 4.4621 8.0673 18.9146 24.7744</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">7.7047 18.7576 24.7064 26.6237 33.6307 39.9537 41.9586 49.4253 53.2901 62.8545 78.5638 84.6498 96.4975 100.7160 113.8657 118.9765 126.7578 157.1819 165.5277 173.9316 194.0458 226.1955 234.5217 239.5669 246.4685 268.2252 276.3627 285.8468 294.6746 298.6494 307.6616 312.0350 319.0481 359.9890 368.6565 386.5005 398.7383 419.1667 434.6440 449.3212 466.5294 479.0006 491.6525 498.3082 509.3412 535.0724 540.3825 551.4297 563.4041 572.6990 585.7801 588.0870 604.9229 624.6939 635.4658 642.8339 656.2529 674.1448 698.9884 743.5342 747.4202 760.0611 787.3243 798.7745 804.6550 812.7467 832.2853 848.7411 869.5413 883.9029 918.8962 945.8216 970.4578 979.9816 998.0324 999.2532 1011.7133 1027.6351 1045.1611 1065.8943 1084.4927 1092.0386 1097.6666 1127.6542 1146.2391 1183.7285 1185.7210 1202.9832 1217.1948 1230.7061 1243.4055 1262.9291 1275.9650 1277.6930 1300.2916 1313.7576 1334.7883 1338.7348 1373.5193 1375.6909 1429.3217 1443.5434 1473.7836 1486.0351 1492.9930 1570.8289 1589.0338 1592.1548 1639.5849 1663.4461 1677.2357 1688.6601 3005.4138 3025.1363 3027.5106 3048.4872 3067.6561 3096.8684 3102.0463 3269.2532 3312.9218 3521.6593 3553.8304 3557.2446 3708.2457 3708.5495</array>
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