<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-PERUTZ</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STUDENT</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compoundopt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">53</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.7940" y3="1.3240" z3="-2.3170"/>
                  <atom elementType="S" id="a2" x3="-3.3230" y3="-0.2760" z3="-0.4280"/>
                  <atom elementType="S" id="a3" x3="4.2990" y3="-2.4630" z3="0.2280"/>
                  <atom elementType="O" id="a4" x3="3.6080" y3="3.2860" z3="-0.2450"/>
                  <atom elementType="O" id="a5" x3="2.1410" y3="1.7540" z3="2.1120"/>
                  <atom elementType="O" id="a6" x3="-0.8510" y3="2.7300" z3="2.5040"/>
                  <atom elementType="O" id="a7" x3="4.6000" y3="0.5320" z3="1.0210"/>
                  <atom elementType="O" id="a8" x3="-1.5620" y3="0.5740" z3="2.2320"/>
                  <atom elementType="O" id="a9" x3="2.5970" y3="-5.8050" z3="0.4020"/>
                  <atom elementType="O" id="a10" x3="1.8180" y3="-4.6860" z3="-1.4110"/>
                  <atom elementType="N" id="a11" x3="0.7250" y3="2.0160" z3="0.2450"/>
                  <atom elementType="N" id="a12" x3="3.2930" y3="0.9480" z3="-0.8510"/>
                  <atom elementType="N" id="a13" x3="-5.8810" y3="-1.3070" z3="-0.2050"/>
                  <atom elementType="N" id="a14" x3="-5.8480" y3="0.8600" z3="-0.2770"/>
                  <atom elementType="N" id="a15" x3="0.3510" y3="-3.3480" z3="0.7620"/>
                  <atom elementType="H" id="a16" x3="-0.0420" y3="-3.1450" z3="-0.2670"/>
                  <atom elementType="N" id="a17" x3="-7.1650" y3="-0.9320" z3="-0.1200"/>
                  <atom elementType="N" id="a18" x3="-7.1390" y3="0.3940" z3="-0.1640"/>
                  <atom elementType="C" id="a19" x3="2.6790" y3="2.1900" z3="-0.3600"/>
                  <atom elementType="C" id="a20" x3="1.3040" y3="2.4620" z3="-1.0090"/>
                  <atom elementType="C" id="a21" x3="1.8750" y3="1.9680" z3="0.9520"/>
                  <atom elementType="C" id="a22" x3="-0.6000" y3="1.7810" z3="0.4240"/>
                  <atom elementType="C" id="a23" x3="-1.4450" y3="1.6610" z3="-0.6280"/>
                  <atom elementType="C" id="a24" x3="-0.9820" y3="1.6760" z3="-2.0830"/>
                  <atom elementType="C" id="a25" x3="-2.9390" y3="1.4810" z3="-0.5120"/>
                  <atom elementType="C" id="a26" x3="4.2120" y3="0.2210" z3="-0.1050"/>
                  <atom elementType="C" id="a27" x3="-1.0650" y3="1.5970" z3="1.8060"/>
                  <atom elementType="C" id="a28" x3="4.0510" y3="3.8420" z3="-1.4740"/>
                  <atom elementType="C" id="a29" x3="4.6950" y3="-1.0290" z3="-0.8000"/>
                  <atom elementType="C" id="a30" x3="-5.0870" y3="-0.2100" z3="-0.3000"/>
                  <atom elementType="C" id="a31" x3="2.5010" y3="-2.2700" z3="0.2780"/>
                  <atom elementType="C" id="a32" x3="1.8000" y3="-3.5540" z3="0.7250"/>
                  <atom elementType="C" id="a33" x3="2.0730" y3="-4.7140" z3="-0.2130"/>
                  <atom elementType="C" id="a34" x3="-5.5280" y3="-2.7040" z3="-0.1880"/>
                  <atom elementType="H" id="a35" x3="1.0950" y3="3.5190" z3="-1.2130"/>
                  <atom elementType="H" id="a36" x3="3.0510" y3="0.6060" z3="-1.7780"/>
                  <atom elementType="H" id="a37" x3="-1.2100" y3="2.6520" z3="-2.5260"/>
                  <atom elementType="H" id="a38" x3="-1.5180" y3="0.9160" z3="-2.6620"/>
                  <atom elementType="H" id="a39" x3="-3.4470" y3="1.9440" z3="-1.3650"/>
                  <atom elementType="H" id="a40" x3="-3.3190" y3="1.9820" z3="0.3860"/>
                  <atom elementType="H" id="a41" x3="4.7920" y3="4.6160" z3="-1.2530"/>
                  <atom elementType="H" id="a42" x3="3.2170" y3="4.3030" z3="-2.0100"/>
                  <atom elementType="H" id="a43" x3="4.5220" y3="3.0770" z3="-2.0980"/>
                  <atom elementType="H" id="a44" x3="4.2540" y3="-1.1510" z3="-1.7940"/>
                  <atom elementType="H" id="a45" x3="5.7800" y3="-0.9560" z3="-0.9220"/>
                  <atom elementType="H" id="a46" x3="2.2540" y3="-1.4550" z3="0.9680"/>
                  <atom elementType="H" id="a47" x3="2.1500" y3="-1.9870" z3="-0.7210"/>
                  <atom elementType="H" id="a48" x3="2.1340" y3="-3.8240" z3="1.7350"/>
                  <atom elementType="H" id="a49" x3="0.1310" y3="-2.5730" z3="1.3870"/>
                  <atom elementType="H" id="a50" x3="-0.1010" y3="-4.1700" z3="1.1600"/>
                  <atom elementType="H" id="a51" x3="-6.4350" y3="-3.3090" z3="-0.0990"/>
                  <atom elementType="H" id="a52" x3="-4.8780" y3="-2.8880" z3="0.6710"/>
                  <atom elementType="H" id="a53" x3="-5.0150" y3="-2.9450" z3="-1.1220"/>
               </atomArray>
               <bondArray/>
               <formula concise="C16H20N7O7S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.40889999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;17;18;4;5;6;7;8;9;10;1;2;3;16;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.794,1.324,-2.317;-3.323,-.276,-.428;4.299,-2.463,.228;3.608,3.286,-.245;2.141,1.754,2.112;-.851,2.73,2.504;4.6,.532,1.021;-1.562,.574,2.232;2.597,-5.805,.402;1.818,-4.686,-1.411;.725,2.016,.245;3.293,.948,-.851;-5.881,-1.307,-.205;-5.848,.86,-.277;.351,-3.348,.762;-.042,-3.145,-.267;-7.165,-.932,-.12;-7.139,.394,-.164;2.679,2.19,-.36;1.304,2.462,-1.009;1.875,1.968,.952;-.6,1.781,.424;-1.445,1.661,-.628;-.982,1.676,-2.083;-2.939,1.481,-.512;4.212,.221,-.105;-1.065,1.597,1.806;4.051,3.842,-1.474;4.695,-1.029,-.8;-5.087,-.21,-.3;2.501,-2.27,.278;1.8,-3.554,.725;2.073,-4.714,-.213;-5.528,-2.704,-.188;1.095,3.519,-1.213;3.051,.606,-1.778;-1.21,2.652,-2.526;-1.518,.916,-2.662;-3.447,1.944,-1.365;-3.319,1.982,.386;4.792,4.616,-1.253;3.217,4.303,-2.01;4.522,3.077,-2.098;4.254,-1.151,-1.794;5.78,-.956,-.922;2.254,-1.455,.968;2.15,-1.987,-.721;2.134,-3.824,1.735;.131,-2.573,1.387;-.101,-4.17,1.16;-6.435,-3.309,-.099;-4.878,-2.888,.671;-5.015,-2.945,-1.122;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/student/Silvia/cefminox_-1/geom/Gau-178325.inp" -scrdir="/home/student/Silvia/cefminox_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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=10,18=20,19=15,26=6/3(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=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</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=2,6=8,8=3,13=1,38=5,53=1/2,8</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=10,18=20,19=15,26=6/3(-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=2,8=2,9=2,10=2,19=2,28=1/1</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">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 17 19 19 20 22 22 23 23 24 24 25 25 26 28 28 28 29 29 31 31 31 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">20 24 25 30 29 31 19 28 21 27 26 27 33 33 20 21 22 19 26 36 17 30 34 18 30 16 32 49 50 18 20 21 35 23 27 24 25 37 38 39 40 29 41 42 43 44 45 32 46 47 33 48 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8072 1.8256 1.8004 1.7699 1.8083 1.809 1.4413 1.4198 1.2092 1.3478 1.2309 1.2145 1.3576 1.2252 1.4514 1.3508 1.3575 1.4699 1.3891 1.0173 1.3403 1.3575 1.441 1.3772 1.3132 1.12 1.464 1.0196 1.019 1.327 1.5446 1.5547 1.0966 1.3547 1.4697 1.527 1.5093 1.0958 1.0955 1.0955 1.0963 1.5096 1.0941 1.0933 1.0938 1.0943 1.0943 1.5297 1.0961 1.096 1.5166 1.0975 1.0939 1.0928 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">20 25 29 19 20 20 21 19 19 26 17 17 30 18 16 16 16 32 32 49 13 14 4 4 4 12 12 20 1 1 1 11 11 19 5 5 11 11 11 23 22 22 24 1 1 1 23 23 37 2 2 2 23 23 39 7 7 12 6 6 8 4 4 4 41 41 42 3 3 3 26 26 44 2 2 13 3 3 3 32 32 46 15 15 15 31 31 33 9 9 10 13 13 13 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 4 11 11 11 12 12 12 13 13 13 14 15 15 15 15 15 15 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">24 30 31 28 21 22 22 26 36 36 30 34 34 30 32 49 50 49 50 50 18 17 12 20 21 20 21 21 11 19 35 19 35 35 11 19 19 23 27 27 24 25 25 23 37 38 37 38 38 23 39 40 39 40 40 12 29 29 8 22 22 41 42 43 42 43 43 26 44 45 44 45 45 13 14 14 32 46 47 46 47 47 31 33 48 33 48 48 10 32 32 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">93.4599 100.344 98.5553 115.456 97.0942 123.8119 139.0939 122.6273 119.2804 118.087 109.7949 120.3418 129.8632 105.6026 110.4603 110.4674 110.4499 109.6326 109.5955 106.1416 104.9929 111.0518 113.5732 118.2541 111.9976 112.3514 112.1638 85.3751 108.6172 116.3871 114.7419 86.4445 112.3881 114.6807 134.0807 136.1434 89.6279 121.4503 117.031 121.4524 123.3648 124.6343 111.9969 114.5331 108.8036 105.9304 109.3218 110.3922 107.6034 109.3353 110.4799 109.5016 110.413 110.5839 106.4955 124.5812 121.9726 113.4404 126.2551 109.3592 124.3857 108.271 110.5776 110.7498 108.5041 108.5645 110.1015 108.9567 109.8607 109.4763 112.4319 108.2603 107.8039 123.909 127.5332 108.5577 111.9627 108.7059 108.7022 109.6895 109.6533 108.0372 110.05 107.5428 108.2132 112.2601 109.6307 109.0401 122.797 113.8269 123.3563 109.5133 108.5547 108.59 109.6394 109.6872 110.8278</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">24 24 24 20 20 20 30 30 30 25 25 31 31 31 29 29 29 28 28 28 19 19 19 21 21 21 22 22 22 20 20 22 22 20 20 21 21 26 26 26 36 36 36 19 19 36 36 30 34 17 17 34 34 17 17 17 30 30 30 30 18 18 16 16 16 49 49 49 50 50 50 13 4 4 4 12 12 12 21 21 21 4 4 12 12 20 20 11 11 27 27 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 7 12 12 12 3 3 3 46 46 46 47 47 47 15 15 31 31 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">20 20 20 24 24 24 25 25 25 30 30 29 29 29 31 31 31 19 19 19 28 28 28 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 26 26 26 26 17 17 30 30 30 30 34 34 34 34 34 34 18 30 30 32 32 32 32 32 32 32 32 32 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">11 19 35 23 37 38 23 39 40 13 14 26 44 45 32 46 47 12 20 21 41 42 43 1 19 35 1 19 35 5 19 5 19 23 27 23 27 4 20 21 4 20 21 7 29 7 29 18 18 2 14 2 14 51 52 53 51 52 53 17 2 13 31 33 48 31 33 48 31 33 48 14 1 11 35 1 11 35 1 11 35 5 11 5 11 5 11 24 25 24 25 6 8 6 8 1 37 38 1 37 38 2 39 40 2 39 40 3 44 45 3 44 45 15 33 48 15 33 48 15 33 48 9 10 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">60.984 156.3823 -65.7267 -46.6831 75.9751 -168.5938 -179.9953 -58.2851 58.7036 -179.9149 -0.0432 60.0154 -63.5614 178.2371 162.8853 -75.7762 41.5948 71.6537 -63.2178 -160.0162 -176.5504 64.7021 -57.6286 126.3398 9.6637 -105.6058 -53.6534 -170.3295 74.401 174.4609 -9.582 -5.5477 170.4094 14.8202 -168.1011 -165.1695 11.9092 68.1793 -154.2722 -60.0653 -110.9679 26.5805 120.7874 0.0597 179.191 179.2166 -1.652 -0.0138 -179.9701 179.8787 -0.014 -0.1705 179.9368 -0.1007 -119.7758 119.6537 179.9529 60.2778 -60.2927 -0.0449 -179.8531 0.0346 64.4465 -58.121 -175.7796 -57.5149 179.9177 62.259 -173.6385 63.794 -53.8647 0.036 130.0817 -120.878 -7.8348 -5.3052 103.7352 -143.2217 -117.3896 -8.3492 104.6939 -56.5777 127.6143 72.4942 -103.3137 -175.233 8.959 4.5527 -176.2358 -172.3969 6.8146 62.8991 -117.0945 -120.0222 59.9842 18.9617 -103.4156 138.4043 -160.3385 77.2842 -40.896 -89.6368 148.6126 31.0064 89.6529 -32.0977 -149.7039 58.2094 -179.7569 -60.7744 -120.9475 1.0862 120.0686 179.5011 -60.7575 60.5916 58.7313 178.4728 -60.1782 -59.7586 59.9829 -178.6681 -114.5119 63.9113 124.2959 -57.2809 2.6088 -178.9679</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 55 out of a maximum of 290</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="153">0.00055 0.00230 0.00252 0.00271 0.00436 0.00498 0.00618 0.00686 0.00829 0.00872 0.00938 0.01051 0.01076 0.01146 0.01242 0.01445 0.01531 0.01556 0.01648 0.01736 0.01857 0.02202 0.02442 0.03018 0.03772 0.03936 0.04397 0.04525 0.04744 0.04910 0.04936 0.05164 0.05343 0.05417 0.05760 0.06118 0.06404 0.06637 0.06664 0.07010 0.07150 0.07181 0.07402 0.07627 0.07720 0.07959 0.08040 0.08514 0.09533 0.09820 0.10049 0.10353 0.10640 0.10710 0.11347 0.11777 0.11848 0.12064 0.12188 0.12863 0.13969 0.14345 0.15460 0.15604 0.15689 0.15961 0.15979 0.16002 0.16065 0.16117 0.16375 0.16407 0.16706 0.17631 0.19325 0.20211 0.21182 0.21340 0.21831 0.22595 0.23075 0.23441 0.24021 0.24175 0.24469 0.24547 0.24819 0.24898 0.25008 0.25197 0.25306 0.25377 0.25650 0.25844 0.26033 0.26411 0.26509 0.27408 0.27835 0.28032 0.28722 0.29332 0.30158 0.31123 0.31473 0.31849 0.33036 0.33527 0.33923 0.33992 0.34060 0.34082 0.34134 0.34219 0.34286 0.34329 0.34347 0.34378 0.34398 0.34408 0.34436 0.34495 0.34576 0.34651 0.34860 0.35699 0.37079 0.37790 0.39249 0.40312 0.42493 0.43152 0.43522 0.44567 0.44730 0.44944 0.45817 0.46393 0.48359 0.49948 0.51078 0.53383 0.53944 0.55731 0.57343 0.59156 0.63504 0.70202 0.89214 0.90999 0.96304 1.01062 2.73884</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.88709117e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="280">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">20 25 29 19 20 20 21 19 19 26 17 17 30 18 16 16 16 32 32 49 13 14 4 4 4 12 12 20 1 1 1 11 11 19 5 5 11 11 11 23 22 22 24 1 1 1 23 23 37 2 2 2 23 23 39 7 7 12 6 6 8 4 4 4 41 41 42 3 3 3 26 26 44 2 2 13 3 3 3 32 32 46 15 15 15 31 31 33 9 9 10 13 13 13 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 4 11 11 11 12 12 12 13 13 13 14 15 15 15 15 15 15 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">24 30 31 28 21 22 22 26 36 36 30 34 34 30 32 49 50 49 50 50 18 17 12 20 21 20 21 21 11 19 35 19 35 35 11 19 19 23 27 27 24 25 25 23 37 38 37 38 38 23 39 40 39 40 40 12 29 29 8 22 22 41 42 43 42 43 43 26 44 45 44 45 45 13 14 14 32 46 47 46 47 47 31 33 48 33 48 48 10 32 32 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">95.3387 100.6045 100.8995 115.3109 96.1855 127.1518 134.9408 123.6722 116.6777 117.8869 108.1743 121.6895 130.1358 105.887 100.1245 108.2623 113.7785 112.7952 112.3345 109.2968 106.5268 111.326 114.8671 114.9808 112.1057 113.742 113.1374 84.373 111.6235 120.5138 110.1059 87.6866 112.4842 112.6484 133.7618 134.2917 91.7541 118.9902 116.3365 124.5444 125.6679 120.7324 113.5837 117.1082 108.0611 104.9682 109.9731 109.5545 106.6026 112.6211 106.5156 102.9836 111.8395 112.0936 110.3155 123.4693 122.7031 113.8258 128.853 115.0917 116.0245 105.8828 111.4366 111.3318 109.2197 109.5908 109.3038 112.8998 110.3404 104.7129 112.3514 108.196 107.9101 122.8907 129.0149 108.0845 112.0766 107.624 107.126 111.4151 110.4662 107.9313 112.7026 104.959 105.5925 114.2228 109.8233 109.0831 129.429 116.973 113.5955 107.5213 109.6864 110.339 109.8093 109.7436 109.7114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">24 24 24 20 20 20 30 30 30 25 25 31 31 31 29 29 29 28 28 28 19 19 19 21 21 21 22 22 22 20 20 22 22 20 20 21 21 26 26 26 36 36 36 19 19 36 36 30 34 17 17 34 34 17 17 17 30 30 30 30 18 18 16 16 16 49 49 49 50 50 50 13 4 4 4 12 12 12 21 21 21 4 4 12 12 20 20 11 11 27 27 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 7 12 12 12 3 3 3 46 46 46 47 47 47 15 15 31 31 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">20 20 20 24 24 24 25 25 25 30 30 29 29 29 31 31 31 19 19 19 28 28 28 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 26 26 26 26 17 17 30 30 30 30 34 34 34 34 34 34 18 30 30 32 32 32 32 32 32 32 32 32 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">11 19 35 23 37 38 23 39 40 13 14 26 44 45 32 46 47 12 20 21 41 42 43 1 19 35 1 19 35 5 19 5 19 23 27 23 27 4 20 21 4 20 21 7 29 7 29 18 18 2 14 2 14 51 52 53 51 52 53 17 2 13 31 33 48 31 33 48 31 33 48 14 1 11 35 1 11 35 1 11 35 5 11 5 11 5 11 24 25 24 25 6 8 6 8 1 37 38 1 37 38 2 39 40 2 39 40 3 44 45 3 44 45 15 33 48 15 33 48 15 33 48 9 10 9 10 9</array>
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                     </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="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.7940" y3="1.3240" z3="-2.3170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.3230" y3="-0.2760" z3="-0.4280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.2990" y3="-2.4630" z3="0.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.6080" y3="3.2860" z3="-0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.1410" y3="1.7540" z3="2.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-0.8510" y3="2.7300" z3="2.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.6000" y3="0.5320" z3="1.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="-1.5620" y3="0.5740" z3="2.2320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="2.5970" y3="-5.8050" z3="0.4020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="1.8180" y3="-4.6860" z3="-1.4110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="0.7250" y3="2.0160" z3="0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="3.2930" y3="0.9480" z3="-0.8510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="-5.8810" y3="-1.3070" z3="-0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.8480" y3="0.8600" z3="-0.2770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="0.3510" y3="-3.3480" z3="0.7620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-0.0420" y3="-3.1450" z3="-0.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="-7.1650" y3="-0.9320" z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a18" x3="-7.1390" y3="0.3940" z3="-0.1640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="2.6790" y3="2.1900" z3="-0.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="1.3040" y3="2.4620" z3="-1.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.8750" y3="1.9680" z3="0.9520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-0.6000" y3="1.7810" z3="0.4240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-1.4450" y3="1.6610" z3="-0.6280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-0.9820" y3="1.6760" z3="-2.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.9390" y3="1.4810" z3="-0.5120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.2120" y3="0.2210" z3="-0.1050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-1.0650" y3="1.5970" z3="1.8060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="4.0510" y3="3.8420" z3="-1.4740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="4.6950" y3="-1.0290" z3="-0.8000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="-5.0870" y3="-0.2100" z3="-0.3000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="2.5010" y3="-2.2700" z3="0.2780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="1.8000" y3="-3.5540" z3="0.7250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="2.0730" y3="-4.7140" z3="-0.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-5.5280" y3="-2.7040" z3="-0.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="1.0950" y3="3.5190" z3="-1.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.0510" y3="0.6060" z3="-1.7780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-1.2100" y3="2.6520" z3="-2.5260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-1.5180" y3="0.9160" z3="-2.6620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-3.4470" y3="1.9440" z3="-1.3650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-3.3190" y3="1.9820" z3="0.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.7920" y3="4.6160" z3="-1.2530">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="3.2170" y3="4.3030" z3="-2.0100">
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                           <atom elementType="H" id="a43" x3="4.5220" y3="3.0770" z3="-2.0980">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="4.2540" y3="-1.1510" z3="-1.7940">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a50" x3="-0.1010" y3="-4.1700" z3="1.1600">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a51" x3="-6.4350" y3="-3.3090" z3="-0.0990">
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                           <atom elementType="H" id="a52" x3="-4.8780" y3="-2.8880" z3="0.6710">
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                           <atom elementType="H" id="a53" x3="-5.0150" y3="-2.9450" z3="-1.1220">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;17;18;4;5;6;7;8;9;10;1;2;3;16;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.794,1.324,-2.317;-3.323,-.276,-.428;4.299,-2.463,.228;3.608,3.286,-.245;2.141,1.754,2.112;-.851,2.73,2.504;4.6,.532,1.021;-1.562,.574,2.232;2.597,-5.805,.402;1.818,-4.686,-1.411;.725,2.016,.245;3.293,.948,-.851;-5.881,-1.307,-.205;-5.848,.86,-.277;.351,-3.348,.762;-.042,-3.145,-.267;-7.165,-.932,-.12;-7.139,.394,-.164;2.679,2.19,-.36;1.304,2.462,-1.009;1.875,1.968,.952;-.6,1.781,.424;-1.445,1.661,-.628;-.982,1.676,-2.083;-2.939,1.481,-.512;4.212,.221,-.105;-1.065,1.597,1.806;4.051,3.842,-1.474;4.695,-1.029,-.8;-5.087,-.21,-.3;2.501,-2.27,.278;1.8,-3.554,.725;2.073,-4.714,-.213;-5.528,-2.704,-.188;1.095,3.519,-1.213;3.051,.606,-1.778;-1.21,2.652,-2.526;-1.518,.916,-2.662;-3.447,1.944,-1.365;-3.319,1.982,.386;4.792,4.616,-1.253;3.217,4.303,-2.01;4.522,3.077,-2.098;4.254,-1.151,-1.794;5.78,-.956,-.922;2.254,-1.455,.968;2.15,-1.987,-.721;2.134,-3.824,1.735;.131,-2.573,1.387;-.101,-4.17,1.16;-6.435,-3.309,-.099;-4.878,-2.888,.671;-5.015,-2.945,-1.122;</scalar>
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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                  </module>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1297036 0.0647502 0.0497147</array>
                  </module>
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                           <atom elementType="N" id="a13" x3="-6.151723" y3="-1.071179" z3="-0.642589">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-6.051916" y3="1.075899" z3="-0.313606">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="0.94279" y3="-3.657167" z3="1.397861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="0.423487" y3="-3.701508" z3="0.474585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-7.415405" y3="-0.570337" z3="-0.591733">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-7.359662" y3="0.708562" z3="-0.397248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.606776" y3="2.126795" z3="-0.440298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="1.178419" y3="2.428612" z3="-1.033259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.822293" y3="1.847808" z3="0.891899">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.733503" y3="1.827002" z3="0.551479">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="-1.631327" y3="1.776446" z3="-0.462596">
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                           <atom elementType="C" id="a24" x3="-1.303411" y3="1.919461" z3="-1.934563">
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                           <atom elementType="C" id="a25" x3="-3.094961" y3="1.606545" z3="-0.179002">
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                           <atom elementType="C" id="a26" x3="4.262816" y3="0.26662" z3="-0.397303">
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                           <atom elementType="C" id="a29" x3="4.685016" y3="-1.01101" z3="-1.129653">
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                           <atom elementType="C" id="a32" x3="2.412973" y3="-3.760369" z3="1.050442">
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                           <atom elementType="C" id="a33" x3="2.49401" y3="-5.018419" z3="0.097359">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-1.631168" y3="0.713558" z3="2.484006">
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                           <atom elementType="O" id="a9" x3="3.496021" y3="-5.84363" z3="0.399911">
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a13" x3="-6.076957" y3="-0.992615" z3="-0.975496">
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                           <atom elementType="N" id="a14" x3="-6.006803" y3="1.162198" z3="-0.686594">
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                           <atom elementType="N" id="a15" x3="1.021166" y3="-3.584873" z3="1.474119">
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                           <atom elementType="H" id="a16" x3="0.637752" y3="-4.304127" z3="0.825056">
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                           <atom elementType="N" id="a17" x3="-7.304818" y3="-0.505891" z3="-1.285165">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-7.240188" y3="0.77183" z3="-1.107679">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="2.550177" y3="2.063443" z3="-0.421796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a20" x3="1.109869" y3="2.464786" z3="-0.918463">
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                           <atom elementType="C" id="a21" x3="1.828953" y3="1.725411" z3="0.929931">
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                           <atom elementType="C" id="a22" x3="-0.724139" y3="1.86125" z3="0.767056">
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                           <atom elementType="C" id="a23" x3="-1.684459" y3="1.829253" z3="-0.189269">
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                           <atom elementType="C" id="a24" x3="-1.433625" y3="1.997089" z3="-1.672708">
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                  </module>
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                  </module>
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                        <property dictRef="cml:molmass">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.93543" y3="0.810291" z3="-1.804988">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="0.870625" y3="-3.509273" z3="1.370479">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="0.715134" y3="-4.590765" z3="1.415766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a17" x3="-5.994845" y3="-1.032814" z3="-2.32684">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.731059" y3="0.172956" z3="-2.704849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.449139" y3="2.026059" z3="-0.368369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="1.027012" y3="2.588302" z3="-0.755263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.752059" y3="1.581727" z3="0.960636">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.780843" y3="1.977166" z3="0.96955">
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                           <atom elementType="C" id="a23" x3="-1.772218" y3="2.02736" z3="0.051109">
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                           <atom elementType="C" id="a24" x3="-1.580521" y3="2.22922" z3="-1.437018">
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                           <atom elementType="C" id="a25" x3="-3.209984" y3="1.905626" z3="0.467539">
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                           <atom elementType="C" id="a26" x3="4.004754" y3="0.155909" z3="-0.916556">
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                           <atom elementType="C" id="a27" x3="-1.013724" y3="1.797882" z3="2.488768">
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                           <atom elementType="C" id="a28" x3="3.958106" y3="3.612647" z3="-1.310849">
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                           <atom elementType="C" id="a31" x3="2.435877" y3="-2.719528" z3="-0.421395">
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                           <atom elementType="C" id="a32" x3="2.291107" y3="-3.540426" z3="0.860148">
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                           <atom elementType="C" id="a33" x3="2.585006" y3="-5.072862" z3="0.688478">
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                           <atom elementType="H" id="a35" x3="1.011949" y3="3.673274" z3="-0.874487">
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                           <atom elementType="H" id="a44" x3="3.441832" y3="-1.056113" z3="-2.662492">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-1.949563" y3="0.950022" z3="2.811421">
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                        <bondArray/>
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                  </module>
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                           <atom elementType="N" id="a13" x3="-5.533992" y3="-1.128934" z3="-1.220475">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a14" x3="-4.727285" y3="0.725443" z3="-2.01357">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="1.149587" y3="-3.413386" z3="1.573017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.049351" y3="-4.46816" z3="1.803148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a17" x3="-6.064488" y3="-0.951418" z3="-2.456632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a18" x3="-5.578087" y3="0.156133" z3="-2.908569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.440842" y3="1.971198" z3="-0.361382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="1.019616" y3="2.556052" z3="-0.706863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.740883" y3="1.424139" z3="0.9284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.797504" y3="1.824579" z3="0.947667">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="-1.783413" y3="1.964482" z3="0.030348">
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                           <atom elementType="C" id="a24" x3="-1.580163" y3="2.286422" z3="-1.43471">
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                           <atom elementType="C" id="a25" x3="-3.226374" y3="1.829087" z3="0.427557">
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                           <atom elementType="C" id="a26" x3="3.974945" y3="0.123623" z3="-1.023559">
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                           <atom elementType="C" id="a27" x3="-1.044206" y3="1.572417" z3="2.448932">
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                           <atom elementType="C" id="a28" x3="3.962729" y3="3.607441" z3="-1.189474">
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                           <atom elementType="C" id="a29" x3="4.110925" y3="-1.04355" z3="-2.004253">
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                           <atom elementType="C" id="a31" x3="2.501088" y3="-2.726921" z3="-0.425776">
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                           <atom elementType="C" id="a32" x3="2.501056" y3="-3.478624" z3="0.904774">
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                           <atom elementType="C" id="a33" x3="2.800021" y3="-5.016243" z3="0.794881">
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                           <atom elementType="H" id="a35" x3="1.004264" y3="3.648157" z3="-0.718664">
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                           <atom elementType="H" id="a44" x3="3.329691" y3="-1.045485" z3="-2.768554">
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                           <atom elementType="H" id="a50" x3="1.127195" y3="-2.822138" z3="2.402942">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-1.987444" y3="0.793094" z3="2.744827">
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                           <atom elementType="O" id="a9" x3="3.784888" y3="-5.326117" z3="0.193212">
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                           <atom elementType="O" id="a10" x3="1.947123" y3="-5.695071" z3="1.477133">
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1230429 0.0698314 0.0561013</array>
                  </module>
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.098895" y3="1.891518" z3="-2.129872">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a14" x3="-4.700213" y3="0.715404" z3="-1.895265">
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                           <atom elementType="N" id="a15" x3="1.00107" y3="-2.16879" z3="1.464035">
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                           <atom elementType="H" id="a16" x3="0.783166" y3="-2.973128" z3="2.135222">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.116359" y3="-0.841535" z3="-2.499786">
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                           <atom elementType="N" id="a18" x3="-5.610379" y3="0.303767" z3="-2.81705">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="2.552174" y3="1.699053" z3="-0.378207">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a20" x3="1.114657" y3="2.311135" z3="-0.581901">
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                           <atom elementType="C" id="a21" x3="1.893269" y3="0.933943" z3="0.822882">
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                           <atom elementType="C" id="a23" x3="-1.65651" y3="1.601492" z3="0.170637">
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                           <atom elementType="C" id="a24" x3="-1.513393" y3="2.128411" z3="-1.241139">
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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                  </module>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1372490 0.0692535 0.0596572</array>
                  </module>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a13" x3="-5.607944" y3="-1.103448" z3="-1.378633">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.700371" y3="0.764518" z3="-2.014144">
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                           <atom elementType="N" id="a15" x3="1.200357" y3="-2.597324" z3="1.586856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.24907" y3="-3.300009" z3="2.376515">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.156489" y3="-0.770879" z3="-2.574139">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.600431" y3="0.336439" z3="-2.938361">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="2.48925" y3="1.790069" z3="-0.330514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="1.062801" y3="2.41561" z3="-0.589432">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.789646" y3="1.083445" z3="0.876674">
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                           <atom elementType="C" id="a22" x3="-0.733099" y3="1.481715" z3="0.992001">
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                           <atom elementType="C" id="a23" x3="-1.732137" y3="1.735446" z3="0.116416">
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                           <atom elementType="C" id="a24" x3="-1.552098" y3="2.228346" z3="-1.304044">
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                           <atom elementType="C" id="a26" x3="3.997588" y3="0.008774" z3="-1.237536">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-1.892106" y3="0.27511" z3="2.752585">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1375384 0.0654365 0.0575404</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="0.015505" y3="1.966684" z3="-2.061127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="S" id="a2" x3="-3.95222" y3="-0.065354" z3="0.386832">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.017626" y3="-2.894818" z3="-1.664505">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.381628" y3="2.522412" z3="0.120228">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="1.990802" y3="0.125708" z3="1.700427">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-0.303467" y3="1.471186" z3="3.290132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.682434" y3="-0.053416" z3="-0.35118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="-2.087879" y3="0.234831" z3="2.636609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="4.078163" y3="-4.96333" z3="0.727989">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <property dictRef="cml:molmass">
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                        </property>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1418055 0.0645804 0.0574393</array>
                  </module>
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                        <atomArray>
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                           <atom elementType="N" id="a13" x3="-5.815204" y3="-0.870738" z3="-1.495815">
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                           <atom elementType="N" id="a14" x3="-4.903869" y3="1.011427" z3="-2.085324">
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                           <atom elementType="N" id="a15" x3="1.715064" y3="-2.750531" z3="1.70998">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.963663" y3="-3.327867" z3="2.556469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.332925" y3="-0.528424" z3="-2.702139">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.793233" y3="0.598656" z3="-3.027268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="2.350212" y3="1.66275" z3="-0.279098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.961987" y3="2.359947" z3="-0.551061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="1.604552" y3="0.994584" z3="0.919807">
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                           <atom elementType="C" id="a22" x3="-0.912677" y3="1.498379" z3="0.979435">
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                           <atom elementType="C" id="a23" x3="-1.875296" y3="1.82494" z3="0.08419">
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                           <atom elementType="C" id="a24" x3="-1.634319" y3="2.333182" z3="-1.320763">
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                           <atom elementType="C" id="a25" x3="-3.330115" y3="1.74198" z3="0.454913">
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                           <atom elementType="C" id="a26" x3="3.796512" y3="-0.153197" z3="-1.193626">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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</formula>
</molecule>
                  </module>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1411610 0.0642311 0.0574401</array>
                  </module>
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a7" x3="4.598861" y3="-0.125504" z3="-0.26293">
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                           <atom elementType="N" id="a13" x3="-5.678173" y3="-0.93748" z3="-1.504097">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.875463" y3="1.019353" z3="-1.997542">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="1.611553" y3="-2.62198" z3="1.684795">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.82744" y3="-3.180989" z3="2.552073">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.21317" y3="-0.567001" z3="-2.695098">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.726443" y3="0.596763" z3="-2.970306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.374775" y3="1.691643" z3="-0.298907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.978625" y3="2.381705" z3="-0.554143">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="1.649778" y3="1.020785" z3="0.912231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.864063" y3="1.512734" z3="1.014354">
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                           <atom elementType="C" id="a23" x3="-1.844756" y3="1.815626" z3="0.133151">
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                           <atom elementType="C" id="a24" x3="-1.637543" y3="2.308825" z3="-1.283129">
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                           <atom elementType="C" id="a25" x3="-3.291773" y3="1.706697" z3="0.528039">
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                           <atom elementType="C" id="a26" x3="3.774906" y3="-0.162431" z3="-1.19287">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;17;18;4;5;6;7;8;9;10;1;2;3;16;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0049,1.9835,-2.0529;-3.9385,-.0424,.4109;3.9883,-2.9212,-1.7006;3.3856,2.5473,.1058;1.9663,.1772,1.7329;-.2801,1.5433,3.3043;4.5719,-.1487,-.2643;-2.1161,.3682,2.6893;4.0829,-5.0099,.7204;2.9812,-4.5171,2.6436;.4774,1.6651,.6213;2.7555,.7472,-1.3314;-5.6782,-.9375,-1.5041;-4.8755,1.0194,-1.9975;1.6116,-2.622,1.6848;1.8274,-3.181,2.5521;-6.2132,-.567,-2.6951;-5.7264,.5968,-2.9703;2.3748,1.6916,-.2989;.9786,2.3817,-.5541;1.6498,1.0208,.9122;-.8641,1.5127,1.0144;-1.8448,1.8156,.1332;-1.6375,2.3088,-1.2831;-3.2918,1.7067,.528;3.7749,-.1624,-1.1929;-1.1037,1.0896,2.48;3.9689,3.342,-.9354;3.8332,-1.2006,-2.3197;-4.8547,.051,-1.0857;2.4807,-3.0474,-.6501;2.8105,-2.9727,.8414;3.3537,-4.314,1.4502;-6.0075,-2.2112,-.8799;1.0091,3.4626,-.4022;2.0932,.6057,-2.0836;-1.8307,3.3865,-1.337;-2.3615,1.8282,-1.948;-3.9336,2.3183,-.1071;-3.4493,1.955,1.5738;4.6742,4.0104,-.4414;3.211,3.9386,-1.4571;4.5005,2.7188,-1.6604;2.9858,-1.1183,-3.0047;4.7483,-1.03,-2.8941;1.799,-2.2467,-.9501;2.0046,-4.0013,-.8882;3.5383,-2.1781,1.0211;.7352,-2.9687,1.2906;1.5329,-1.6058,1.8548;-6.7819,-2.681,-1.4837;-6.3796,-2.0419,.1325;-5.1257,-2.8547,-.8455;</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-2.104496" y3="0.358891" z3="2.694942">
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397110 0.0648632 0.0575800</array>
                  </module>
               </module>
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="S" id="a2" x3="-3.941283" y3="-0.042775" z3="0.411732">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a7" x3="4.574199" y3="-0.141724" z3="-0.269332">
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a13" x3="-5.678888" y3="-0.930771" z3="-1.509261">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.890221" y3="1.036562" z3="-1.984306">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="1.611402" y3="-2.619135" z3="1.686645">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.815298" y3="-3.185042" z3="2.551995">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.218366" y3="-0.552023" z3="-2.695421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.741918" y3="0.618904" z3="-2.958406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.373835" y3="1.691546" z3="-0.304431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.97591" y3="2.379555" z3="-0.556566">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="1.651948" y3="1.021398" z3="0.909274">
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                           <atom elementType="C" id="a22" x3="-0.861946" y3="1.510783" z3="1.017658">
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                           <atom elementType="C" id="a23" x3="-1.845163" y3="1.811665" z3="0.138293">
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                           <atom elementType="C" id="a24" x3="-1.641676" y3="2.30314" z3="-1.278997">
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                           <atom elementType="C" id="a25" x3="-3.291439" y3="1.704382" z3="0.535822">
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                           <atom elementType="C" id="a26" x3="3.77547" y3="-0.161893" z3="-1.196816">
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                           <atom elementType="C" id="a27" x3="-1.097608" y3="1.090267" z3="2.484752">
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                           <atom elementType="C" id="a33" x3="3.351436" y3="-4.315629" z3="1.459801">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                        <property dictRef="cml:molmass">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1394983 0.0649993 0.0576649</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.000112" y3="1.97927" z3="-2.053193">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="S" id="a2" x3="-3.939836" y3="-0.044054" z3="0.410882">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="1.972341" y3="0.181815" z3="1.732589">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.575044" y3="-0.141477" z3="-0.269586">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a8" x3="-2.106386" y3="0.364272" z3="2.695946">
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                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1395124 0.0649938 0.0576608</array>
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                           <atom elementType="N" id="a13" x3="-5.680656" y3="-0.931867" z3="-1.507895">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.886804" y3="1.032198" z3="-1.987748">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="1.610847" y3="-2.618689" z3="1.685086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a16" x3="1.815163" y3="-3.184368" z3="2.550621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a17" x3="-6.219173" y3="-0.554595" z3="-2.694984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a18" x3="-5.739719" y3="0.614464" z3="-2.96077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="2.374466" y3="1.691748" z3="-0.303721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.976635" y3="2.379758" z3="-0.556447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.652142" y3="1.021599" z3="0.909684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.861927" y3="1.510604" z3="1.016706">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="-1.844714" y3="1.81133" z3="0.136841">
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                           <atom elementType="C" id="a24" x3="-1.640549" y3="2.303124" z3="-1.280255">
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                           <atom elementType="C" id="a25" x3="-3.291088" y3="1.703354" z3="0.533859">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="3.776399" y3="-0.161762" z3="-1.195452">
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                           <atom elementType="C" id="a27" x3="-1.098264" y3="1.089793" z3="2.483492">
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                           <atom elementType="C" id="a28" x3="3.964175" y3="3.346549" z3="-0.941902">
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                           <atom elementType="C" id="a32" x3="2.811956" y3="-2.975077" z3="0.846223">
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                           <atom elementType="C" id="a33" x3="3.350805" y3="-4.315178" z3="1.459095">
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                           <atom elementType="H" id="a35" x3="1.006757" y3="3.460909" z3="-0.406362">
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                           <atom elementType="H" id="a36" x3="2.090055" y3="0.599408" z3="-2.084192">
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                           <atom elementType="H" id="a38" x3="-2.365197" y3="1.821039" z3="-1.943532">
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                           <atom elementType="H" id="a46" x3="1.80459" y3="-2.254942" z3="-0.948841">
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                           <atom elementType="H" id="a48" x3="3.54108" y3="-2.181732" z3="1.025637">
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                           <atom elementType="H" id="a51" x3="-6.785508" y3="-2.674887" z3="-1.491873">
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                           <atom elementType="H" id="a52" x3="-6.360588" y3="-2.053616" z3="0.12544">
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                           <atom elementType="H" id="a53" x3="-5.120893" y3="-2.85691" z3="-0.878128">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;17;18;4;5;6;7;8;9;10;1;2;3;16;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0003,1.9788,-2.0534;-3.9398,-.0447,.4101;3.9987,-2.9203,-1.6914;3.3845,2.5495,.0995;1.9722,.1817,1.7328;-.2765,1.5501,3.3061;4.5756,-.1411,-.269;-2.1068,.3633,2.695;4.0891,-5.0099,.7365;2.964,-4.5209,2.6477;.4787,1.6647,.6203;2.7539,.7451,-1.3341;-5.6807,-.9319,-1.5079;-4.8868,1.0322,-1.9877;1.6108,-2.6187,1.6851;1.8152,-3.1844,2.5506;-6.2192,-.5546,-2.695;-5.7397,.6145,-2.9608;2.3745,1.6917,-.3037;.9766,2.3798,-.5564;1.6521,1.0216,.9097;-.8619,1.5106,1.0167;-1.8447,1.8113,.1368;-1.6405,2.3031,-1.2803;-3.2911,1.7034,.5339;3.7764,-.1618,-1.1955;-1.0983,1.0898,2.4835;3.9642,3.3465,-.9419;3.8366,-1.2038,-2.3182;-4.8605,.0567,-1.0835;2.4875,-3.0534,-.6464;2.812,-2.9751,.8462;3.3508,-4.3152,1.4591;-6.0024,-2.2124,-.8937;1.0068,3.4609,-.4064;2.0901,.5994,-2.0842;-1.8349,3.3806,-1.3344;-2.3652,1.821,-1.9435;-3.9328,2.3179,-.0986;-3.447,1.9482,1.5807;4.6878,3.9978,-.4514;3.2076,3.9612,-1.4443;4.4741,2.7238,-1.6825;2.9874,-1.1277,-3.0018;4.7498,-1.0314,-2.8957;1.8046,-2.2549,-.9488;2.0148,-4.0087,-.8849;3.5411,-2.1817,1.0256;.7336,-2.9541,1.2832;1.5407,-1.6025,1.8585;-6.7855,-2.6749,-1.4919;-6.3606,-2.0536,.1254;-5.1209,-2.8569,-.8781;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1395360 0.0649782 0.0576497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a7" x3="4.57647" y3="-0.140538" z3="-0.268454">
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                           <atom elementType="O" id="a8" x3="-2.107147" y3="0.361897" z3="2.693884">
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                           <atom elementType="O" id="a9" x3="4.090625" y3="-5.009667" z3="0.735818">
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                           <atom elementType="O" id="a10" x3="2.966142" y3="-4.520971" z3="2.647481">
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                           <atom elementType="N" id="a18" x3="-5.738505" y3="0.613293" z3="-2.962638">
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                           <atom elementType="C" id="a21" x3="1.652155" y3="1.021239" z3="0.909716">
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                           <atom elementType="C" id="a22" x3="-0.862039" y3="1.509804" z3="1.01617">
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                           <atom elementType="C" id="a23" x3="-1.844665" y3="1.810499" z3="0.136108">
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                           <atom elementType="C" id="a24" x3="-1.640218" y3="2.302471" z3="-1.280875">
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                           </atom>
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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                  </module>
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a13" x3="-5.701478" y3="-0.92629" z3="-1.506052">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.866841" y3="1.01527" z3="-2.007683">
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                           <atom elementType="N" id="a15" x3="1.620781" y3="-2.621937" z3="1.684385">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.825541" y3="-3.187292" z3="2.549827">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.231575" y3="-0.551358" z3="-2.697567">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.728392" y3="0.604781" z3="-2.976022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a19" x3="2.375658" y3="1.691437" z3="-0.301603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.976973" y3="2.376393" z3="-0.556759">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="1.65259" y3="1.019052" z3="0.910088">
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                           <atom elementType="C" id="a22" x3="-0.86269" y3="1.503464" z3="1.012904">
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                           <atom elementType="C" id="a23" x3="-1.844421" y3="1.80386" z3="0.131692">
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                           <atom elementType="C" id="a24" x3="-1.638472" y3="2.297224" z3="-1.284544">
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                           <atom elementType="C" id="a25" x3="-3.291293" y3="1.694662" z3="0.526619">
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                           <atom elementType="C" id="a26" x3="3.784421" y3="-0.157679" z3="-1.192589">
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                           <atom elementType="C" id="a27" x3="-1.10135" y3="1.080766" z3="2.478902">
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                           <atom elementType="C" id="a33" x3="3.365158" y3="-4.314052" z3="1.458196">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-2.110028" y3="0.350458" z3="2.685865">
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                        <bondArray/>
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1396983 0.0648368 0.0575467</array>
                  </module>
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                           <atom elementType="N" id="a13" x3="-5.706901" y3="-0.925692" z3="-1.504612">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.862118" y3="1.009545" z3="-2.013366">
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                           <atom elementType="N" id="a15" x3="1.622837" y3="-2.623037" z3="1.682464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.82719" y3="-3.188974" z3="2.547766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.234771" y3="-0.552587" z3="-2.697631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a18" x3="-5.725651" y3="0.600003" z3="-2.98023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.375963" y3="1.691704" z3="-0.300605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.977025" y3="2.376072" z3="-0.556484">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="1.652216" y3="1.018453" z3="0.910257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.863397" y3="1.502046" z3="1.011552">
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                           <atom elementType="C" id="a23" x3="-1.844565" y3="1.802128" z3="0.129616">
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                           <atom elementType="C" id="a24" x3="-1.637864" y3="2.295152" z3="-1.286673">
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                           <atom elementType="C" id="a25" x3="-3.291671" y3="1.693279" z3="0.523645">
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                           <atom elementType="C" id="a26" x3="3.786717" y3="-0.155759" z3="-1.191662">
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                           <atom elementType="C" id="a32" x3="2.826763" y3="-2.97435" z3="0.845503">
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                           <atom elementType="C" id="a33" x3="3.368729" y3="-4.313567" z3="1.45756">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-2.11137" y3="0.35318" z3="2.686378">
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                  </module>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397905 0.0647559 0.0574902</array>
                  </module>
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                        <property dictRef="cml:molmass">
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                           <atom elementType="N" id="a13" x3="-5.706249" y3="-0.925729" z3="-1.504523">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a14" x3="-4.863311" y3="1.010517" z3="-2.012544">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a15" x3="1.62271" y3="-2.623265" z3="1.682414">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a16" x3="1.827159" y3="-3.189213" z3="2.547699">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a17" x3="-6.234438" y3="-0.552695" z3="-2.697434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a18" x3="-5.726395" y3="0.600466" z3="-2.979609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="2.375751" y3="1.691522" z3="-0.300613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a20" x3="0.97692" y3="2.376135" z3="-0.556479">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a21" x3="1.651887" y3="1.018347" z3="0.910218">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a22" x3="-0.863627" y3="1.502518" z3="1.011635">
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                           <atom elementType="C" id="a23" x3="-1.844745" y3="1.802627" z3="0.129657">
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                           <atom elementType="C" id="a24" x3="-1.638007" y3="2.295338" z3="-1.286734">
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                           <atom elementType="C" id="a25" x3="-3.291887" y3="1.694145" z3="0.523724">
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                           <atom elementType="C" id="a33" x3="3.368729" y3="-4.313645" z3="1.457523">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.40889999999985</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a8" x3="-2.11176" y3="0.35384" z3="2.686507">
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                           <scalar units="unit:dalton">498.40889999999985</scalar>
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                        <bondArray/>
                        <formula concise="C16H20N7O7S3"/>
                        <property dictRef="cml:molmass">
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</formula>
</molecule>
                  </module>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397906 0.0647559 0.0574903</array>
                  </module>
               </module>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
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                        <property dictRef="cml:molmass">
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                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397906 0.0647559 0.0574903</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005799717 -0.008473218 0.000269746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019426312 -0.007109773 0.011798544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030680542 -0.019288904 -0.011513249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005631615 -0.003772300 -0.021635058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005401119 0.007173875 0.006159473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513602 0.024228583 0.012396902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384406 0.019131632 0.004414136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023111173 0.105236714 0.066782323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219644 -0.001595275 -0.004753984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001407819 0.002380880 -0.007543933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009679998 -0.010345428 -0.002447317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014548843 0.008918054 -0.000068500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029434079 0.003211365 0.001860469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051101312 -0.112191778 0.047149050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006336979 -0.008230930 0.000026181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602571 -0.003625337 -0.003082393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444419 0.003058093 0.005675874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170498 -0.000844299 -0.003920147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626317 0.000391132 0.000974121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680136 -0.003639940 -0.000308508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084968 -0.003877325 -0.000597353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001681786 -0.001871083 0.003031072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000450455 0.000902000 -0.003807916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000321897 0.000035631 -0.002968325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963256 -0.000673615 0.000132302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527487 -0.004351212 0.003110411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000610417 0.000184834 -0.000331684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153722 -0.002478406 -0.000265219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004973515 -0.000943985 -0.004147415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007810942 0.006616483 -0.002535222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005912232 -0.004370407 -0.004146495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001985561 0.004443655 -0.000329528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001027985 -0.003491101 -0.001673673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318752 -0.003453950 0.001506777</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.112191778</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020584359</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2726.27109875</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT257382.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-20T15:58:54.000</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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S S S O O O O O O O N N N N N H N N C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.091574 0.202346 0.112089 -0.509733 -0.513752 -0.705599 -0.526667 -0.571043 -0.705164 -0.578488 -0.479305 -0.564883 -0.285819 -0.370492 -0.509414 0.378729 -0.087099 -0.150828 0.318810 -0.090271 0.611966 0.332407 -0.027804 -0.392089 -0.375467 0.599747 0.427400 -0.092598 -0.421401 0.324234 -0.352644 -0.068883 0.513021 -0.194895 0.185713 0.310910 0.170668 0.166910 0.167393 0.169577 0.135119 0.117553 0.118366 0.161816 0.193207 0.164382 0.159925 0.176893 0.373527 0.381130 0.171025 0.169203 0.168698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-19.13258 -19.09333 -19.08578 -19.07467 -19.07117 -14.44106 -14.42391 -14.40718 -14.39792 -14.39698 -14.38189 -14.36241 -10.31426 -10.31320 -10.31010 -10.29049 -10.27268 -10.27258 -10.26359 -10.24066 -10.23951 -10.23595 -10.23079 -10.22957 -10.22890 -10.22736 -10.22712 -10.21285 -7.96643 -7.95290 -7.94454 -5.93189 -5.92738 -5.92143 -5.91779 -5.91471 -5.90995 -5.90739 -5.90616 -5.89883 -1.13831 -1.08473 -1.05822 -1.04614 -1.02734 -1.00960 -0.99234 -0.97397 -0.95446 -0.93588 -0.93472 -0.92017 -0.90032 -0.84480 -0.81917 -0.80574 -0.79301 -0.76295 -0.75346 -0.73761 -0.70810 -0.69862 -0.68668 -0.66667 -0.65001 -0.63586 -0.61903 -0.60517 -0.59757 -0.58445 -0.57918 -0.56582 -0.54408 -0.52716 -0.52463 -0.52251 -0.51517 -0.51129 -0.50605 -0.49453 -0.48280 -0.47725 -0.47303 -0.46587 -0.45952 -0.45747 -0.45011 -0.43950 -0.43533 -0.43465 -0.43213 -0.42858 -0.42697 -0.42502 -0.41909 -0.41277 -0.40764 -0.40632 -0.40208 -0.39410 -0.39224 -0.38643 -0.38186 -0.38022 -0.37205 -0.36274 -0.35970 -0.35816 -0.34604 -0.34297 -0.32983 -0.32437 -0.31280 -0.31066 -0.30558 -0.30420 -0.29543 -0.29338 -0.27095 -0.26038 -0.24836 -0.24769 -0.24653 -0.24591 -0.23937 -0.23198 -0.22933 -0.22471 -0.22329 -0.21366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="472">-0.04306 -0.01497 -0.01399 0.00907 0.01184 0.01837 0.03125 0.03733 0.04819 0.05556 0.06488 0.07555 0.08685 0.08836 0.09370 0.10239 0.11267 0.11395 0.12229 0.12542 0.12993 0.13289 0.13483 0.13854 0.14345 0.14453 0.15036 0.15312 0.15702 0.15900 0.16151 0.16396 0.17020 0.17464 0.17978 0.18439 0.18608 0.19818 0.20411 0.21571 0.22161 0.22597 0.23045 0.23861 0.24580 0.25428 0.26722 0.27348 0.28324 0.29288 0.30511 0.30930 0.31515 0.32611 0.34308 0.34511 0.35087 0.35809 0.36519 0.37524 0.37636 0.38034 0.38322 0.38787 0.39221 0.40152 0.40692 0.41522 0.43163 0.43596 0.44027 0.45237 0.45616 0.47663 0.48172 0.48843 0.49762 0.50351 0.50637 0.51431 0.52075 0.52632 0.53082 0.53394 0.54314 0.54911 0.55612 0.56399 0.57266 0.57393 0.57847 0.58044 0.58206 0.58883 0.59696 0.59883 0.60464 0.60988 0.61478 0.61615 0.63231 0.63712 0.63920 0.64887 0.65599 0.65740 0.66583 0.67186 0.67545 0.67961 0.68182 0.69469 0.69696 0.70059 0.70863 0.71088 0.72084 0.72590 0.73195 0.73867 0.74930 0.75354 0.76052 0.76566 0.76755 0.77832 0.78082 0.78529 0.79347 0.79833 0.79995 0.80459 0.81036 0.81716 0.81788 0.82652 0.82924 0.83303 0.83845 0.84079 0.84569 0.84939 0.85173 0.85244 0.86044 0.86492 0.87053 0.87339 0.87949 0.89050 0.89308 0.89677 0.90373 0.90839 0.91076 0.91267 0.91516 0.92411 0.92513 0.92625 0.93438 0.93800 0.94141 0.94531 0.95471 0.96258 0.96812 0.97575 0.98006 0.98935 0.99270 0.99527 1.00170 1.00681 1.01011 1.01823 1.01997 1.02671 1.03313 1.04268 1.04611 1.05055 1.05355 1.06229 1.07908 1.08296 1.09214 1.09816 1.10737 1.11562 1.12212 1.13505 1.13801 1.14077 1.15565 1.16003 1.17266 1.18511 1.19829 1.20171 1.20769 1.22408 1.23076 1.23947 1.24887 1.25268 1.26081 1.26751 1.28140 1.29743 1.29983 1.32084 1.32617 1.32848 1.34632 1.35281 1.36747 1.37885 1.39534 1.40835 1.41908 1.42125 1.42941 1.44571 1.45834 1.46311 1.47407 1.49821 1.49936 1.51544 1.51863 1.52703 1.53545 1.54089 1.54671 1.55682 1.57881 1.58366 1.58742 1.59599 1.61270 1.62582 1.64122 1.65644 1.66505 1.67219 1.68141 1.69022 1.71983 1.72267 1.72738 1.73179 1.73958 1.74726 1.75072 1.75520 1.75866 1.76327 1.77646 1.78827 1.79138 1.80878 1.81603 1.82024 1.83114 1.83755 1.84281 1.84998 1.85883 1.86126 1.86707 1.87475 1.87800 1.88023 1.89389 1.90169 1.90528 1.90706 1.91058 1.91603 1.92658 1.93042 1.93711 1.93953 1.94289 1.94520 1.97052 1.97559 1.98106 1.99186 1.99541 2.00733 2.01096 2.01182 2.01658 2.02261 2.02652 2.03485 2.04069 2.04664 2.05482 2.06133 2.06333 2.07313 2.07945 2.08728 2.09012 2.09223 2.10728 2.10811 2.11715 2.12620 2.13397 2.14771 2.16020 2.16640 2.18082 2.18356 2.18452 2.19435 2.19989 2.20372 2.20541 2.21330 2.21656 2.23352 2.24770 2.25694 2.26091 2.26217 2.27865 2.28778 2.31329 2.31977 2.32256 2.32740 2.33759 2.33813 2.35197 2.35717 2.37253 2.37880 2.38578 2.39966 2.40172 2.40710 2.41392 2.43108 2.43838 2.44818 2.46359 2.48291 2.49327 2.50064 2.52296 2.52923 2.53924 2.54066 2.54482 2.56214 2.57212 2.58417 2.59841 2.59987 2.61102 2.61438 2.61567 2.62420 2.63456 2.64108 2.65557 2.66025 2.66249 2.67186 2.67556 2.68780 2.69365 2.70498 2.71195 2.72105 2.72909 2.74662 2.75077 2.75451 2.76130 2.77932 2.79279 2.80449 2.81402 2.82040 2.82422 2.82688 2.84447 2.85459 2.85761 2.86762 2.87154 2.87434 2.90845 2.91744 2.92340 2.94774 2.95091 2.95553 2.96466 2.99500 2.99879 3.01296 3.01701 3.02162 3.03866 3.07183 3.08587 3.10727 3.13147 3.16076 3.17272 3.20012 3.20963 3.21320 3.23573 3.25018 3.26866 3.27132 3.30750 3.32919 3.34638 3.35626 3.39921 3.40973 3.41425 3.42213 3.42377 3.43463 3.44344 3.45512 3.47414 3.49532 3.51981 3.53137 3.69786 3.88054 3.90396 3.92879 3.95954 3.96898 4.01714 4.03243 4.11503 4.12180 4.13704 4.15894 4.18698 4.22389 4.25683 4.27839 4.31195 4.35054 4.35736 4.39560 4.40573 4.45473 4.47043 4.48600 4.49627 4.51070 4.53864 4.60087 4.63367 4.68388 4.72435 4.96710</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S S S O O O O O O O N N N N N H N N C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.086441 0.176690 0.088235 -0.499922 -0.531952 -0.623651 -0.532176 -0.618659 -0.603420 -0.638087 -0.493026 -0.561495 -0.296433 -0.378812 -0.556135 0.339871 -0.088292 -0.129801 0.321737 -0.077207 0.640318 0.226643 0.053665 -0.403504 -0.375631 0.612543 0.490870 -0.096435 -0.432071 0.312720 -0.355074 -0.071302 0.575849 -0.189741 0.177447 0.304087 0.175768 0.177176 0.165122 0.173636 0.138708 0.121846 0.128676 0.158509 0.188733 0.158783 0.164914 0.175895 0.345147 0.364317 0.168264 0.169635 0.170584</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.1783 8.6139 -13.9238</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">18.3018</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-299.1951 -265.8327 -274.9292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">87.5820 -44.1983 7.1504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.2094 14.1530 5.0565 87.5820 -44.1983 7.1504</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-256.2972 504.7032 20.7390 -363.0354 217.9504 77.7147 111.5071 27.5343 -80.0542 20.7011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17239.5543 -8236.7847 -4294.2585 3157.6559 -1910.9550 3068.0442 816.9557 -983.8132 342.5242 -4638.7427 -3918.4908 -2087.0397 441.8221 -595.7867 666.3223</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2726.2710987</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.336E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.527E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.2817528,10.5223882,3.7593647,65.1150612,-32.8603287,5.3161141</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20N7O7S3)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.9837908 3.1041368 -5.7987424</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="0.00518016" y3="1.97407983" z3="-2.05601381">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001658 -0.000001241 -0.000001489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000052 0.000004152 0.000000189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002643 -0.000004624 0.000001636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002181 -0.000002866 -0.000002683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000716 0.000000033 -0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001773 0.000003131 -0.000001362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000196 -0.000004180 -0.000000343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000889 0.000004515 -0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004154 -0.000002705 0.000003459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003690 0.000000082 0.000003051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001731 0.000000353 -0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001160 -0.000003544 -0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000667 0.000004176 0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000892 0.000003003 -0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002471 0.000000191 0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002403 0.000000865 0.000002522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000798 0.000003585 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000378 0.000003201 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001867 -0.000001789 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001932 -0.000000763 -0.000002558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000774 -0.000000515 -0.000000918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001540 0.000002002 -0.000001215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001621 0.000002055 -0.000001293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002216 0.000000670 -0.000001947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001653 0.000003990 -0.000001116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000132 -0.000003366 -0.000000420</array>
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                        <scalar dataType="xsd:integer">0</scalar>
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               <property dictRef="cml:molmass">
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            <formula convention="iupac:inchi" inline="InChI=1/16C.7N.7O.3S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;11;12;13;14;15;17;18;4;5;6;7;8;9;10;1;2;3;16;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0H0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0052,1.9741,-2.056;-3.9415,-.0538,.4;4.0178,-2.9133,-1.6898;3.3823,2.5517,.1064;1.9721,.1786,1.7335;-.2834,1.5409,3.3025;4.5844,-.1332,-.2644;-2.1118,.3538,2.6865;4.1104,-5.0051,.7353;2.9804,-4.522,2.6452;.4777,1.6589,.6185;2.7606,.7472,-1.331;-5.7062,-.9257,-1.5045;-4.8634,1.0106,-2.0125;1.6227,-2.6232,1.6824;1.8271,-3.1892,2.5477;-6.2344,-.5527,-2.6974;-5.7264,.6005,-2.9796;2.3758,1.6915,-.3006;.9769,2.3762,-.5565;1.6519,1.0184,.9102;-.8636,1.5025,1.0116;-1.8447,1.8026,.1297;-1.638,2.2953,-1.2867;-3.2919,1.6941,.5237;3.7864,-.1559,-1.1918;-1.103,1.0807,2.4777;3.9629,3.3511,-.9326;3.852,-1.1966,-2.3155;-4.8613,.0479,-1.0942;2.5051,-3.0519,-.6478;2.8266,-2.9745,.8454;3.3687,-4.3136,1.4575;-6.0607,-2.1889,-.8724;1.004,3.4573,-.4054;2.0986,.5996,-2.0824;-1.8338,3.3726,-1.3408;-2.3607,1.8125,-1.9516;-3.9322,2.3085,-.1103;-3.4499,1.9398,1.5701;4.6802,4.007,-.4389;3.2055,3.9611,-1.4396;4.4804,2.7307,-1.6699;3.004,-1.1223,-3.0007;4.7659,-1.021,-2.8909;1.8204,-2.2551,-.9506;2.0355,-4.0082,-.8882;3.5528,-2.179,1.0272;.7474,-2.9612,1.2783;1.5485,-1.6075,1.8568;-6.8781,-2.6238,-1.4448;-6.3835,-2.0082,.1548;-5.2056,-2.8682,-.8757;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 17 19 19 20 22 22 23 23 24 24 25 25 26 28 28 28 29 29 31 31 31 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">20 24 25 30 29 31 19 28 21 27 26 27 33 33 20 21 22 19 26 36 17 30 34 18 30 16 32 49 50 18 20 21 35 23 27 24 25 37 38 39 40 29 41 42 43 44 45 32 46 47 33 48 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8316 1.8426 1.8689 1.7576 1.8347 1.8421 1.3852 1.4338 1.2188 1.2505 1.2237 1.2608 1.2449 1.2668 1.4643 1.369 1.4065 1.4497 1.3738 1.0122 1.3569 1.3529 1.4563 1.3595 1.3304 1.0539 1.5078 1.0216 1.0333 1.2913 1.5783 1.5631 1.0919 1.353 1.5442 1.5138 1.5038 1.0962 1.0943 1.0906 1.0863 1.533 1.0901 1.0967 1.0938 1.0928 1.0942 1.5294 1.0933 1.0922 1.569 1.0923 1.0886 1.0917 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">20 25 29 19 20 20 21 19 19 26 17 17 30 18 16 16 16 32 32 49 13 14 4 4 4 12 12 20 1 1 1 11 11 19 5 5 11 11 11 23 22 22 24 1 1 1 23 23 37 2 2 2 23 23 39 7 7 12 6 6 8 4 4 4 41 41 42 3 3 3 26 26 44 2 2 13 3 3 3 32 32 46 15 15 15 31 31 33 9 9 10 13 13 13 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 2 3 4 11 11 11 12 12 12 13 13 13 14 15 15 15 15 15 15 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">24 30 31 28 21 22 22 26 36 36 30 34 34 30 32 49 50 49 50 50 18 17 12 20 21 20 21 21 11 19 35 19 35 35 11 19 19 23 27 27 24 25 25 23 37 38 37 38 38 23 39 40 39 40 40 12 29 29 8 22 22 41 42 43 42 43 43 26 44 45 44 45 45 13 14 14 32 46 47 46 47 47 31 33 48 33 48 48 10 32 32 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">95.3387 100.6045 100.8995 115.3109 96.1855 127.1518 134.9408 123.6722 116.6777 117.8869 108.1743 121.6895 130.1358 105.887 100.1245 108.2623 113.7785 112.7952 112.3345 109.2968 106.5268 111.326 114.8671 114.9808 112.1057 113.742 113.1374 84.373 111.6235 120.5138 110.1059 87.6866 112.4842 112.6484 133.7618 134.2917 91.7541 118.9902 116.3365 124.5444 125.6679 120.7324 113.5837 117.1082 108.0611 104.9682 109.9731 109.5545 106.6026 112.6211 106.5156 102.9836 111.8395 112.0936 110.3155 123.4693 122.7031 113.8258 128.853 115.0917 116.0245 105.8828 111.4366 111.3318 109.2197 109.5908 109.3038 112.8998 110.3404 104.7129 112.3514 108.196 107.9101 122.8907 129.0149 108.0845 112.0766 107.624 107.126 111.4151 110.4662 107.9313 112.7026 104.959 105.5925 114.2228 109.8233 109.0831 129.429 116.973 113.5955 107.5213 109.6864 110.339 109.8093 109.7436 109.7114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">24 24 24 20 20 20 30 30 30 25 25 31 31 31 29 29 29 28 28 28 19 19 19 21 21 21 22 22 22 20 20 22 22 20 20 21 21 26 26 26 36 36 36 19 19 36 36 30 34 17 17 34 34 17 17 17 30 30 30 30 18 18 16 16 16 49 49 49 50 50 50 13 4 4 4 12 12 12 21 21 21 4 4 12 12 20 20 11 11 27 27 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 7 12 12 12 3 3 3 46 46 46 47 47 47 15 15 31 31 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">20 20 20 24 24 24 25 25 25 30 30 29 29 29 31 31 31 19 19 19 28 28 28 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 26 26 26 26 17 17 30 30 30 30 34 34 34 34 34 34 18 30 30 32 32 32 32 32 32 32 32 32 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 27 27 27 27 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">11 19 35 23 37 38 23 39 40 13 14 26 44 45 32 46 47 12 20 21 41 42 43 1 19 35 1 19 35 5 19 5 19 23 27 23 27 4 20 21 4 20 21 7 29 7 29 18 18 2 14 2 14 51 52 53 51 52 53 17 2 13 31 33 48 31 33 48 31 33 48 14 1 11 35 1 11 35 1 11 35 5 11 5 11 5 11 24 25 24 25 6 8 6 8 1 37 38 1 37 38 2 39 40 2 39 40 3 44 45 3 44 45 15 33 48 15 33 48 15 33 48 9 10 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">50.5651 151.1228 -75.1098 -41.4282 83.3604 -163.1689 -103.1155 19.8346 135.9383 -169.0572 12.2271 58.5285 -68.1174 176.0057 -104.8681 17.9695 133.8131 57.6299 -77.24 -171.3966 176.432 57.785 -64.5316 121.8086 -0.2383 -113.8398 -44.9864 -167.0333 79.3652 -175.0866 0.2406 -9.9919 165.3352 13.7596 -162.3025 -147.5264 36.4115 58.2516 -166.3204 -72.2225 -137.2277 -1.7997 92.2982 -10.0931 170.3907 -174.44 6.0437 -0.2795 179.9562 -178.8832 0.0671 0.8545 179.8048 -8.3036 -127.6701 111.355 171.9893 52.6228 -68.3521 -0.351 179.0263 0.1607 145.3742 20.4757 -94.7318 30.5181 -94.3803 150.4121 -93.5508 141.5508 26.3432 0.3904 134.5688 -111.5849 1.8599 -0.8071 113.0392 -133.516 -113.6378 0.2085 113.6533 -70.2289 114.486 61.618 -113.6671 175.0621 -0.223 0.5216 -177.9295 176.2364 -2.2148 34.3954 -147.4411 -141.4223 36.7412 20.1519 -103.6709 139.4754 -161.3008 74.8764 -41.9773 -82.1167 157.964 33.4672 99.2562 -20.663 -145.1598 48.835 174.4034 -66.5733 -131.6445 -6.0762 112.9472 160.7595 -79.5682 43.3379 40.0941 159.7665 -77.3274 -79.8637 39.8086 162.7147 160.1943 -20.3323 36.2589 -144.2677 -87.0481 92.4252</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00048 0.00205 0.00224 0.00251 0.00261 0.00300 0.00344 0.00379 0.00509 0.00525 0.00682 0.00749 0.00761 0.00926 0.00955 0.00988 0.01071 0.01295 0.01446 0.01605 0.02028 0.02355 0.02539 0.02841 0.03567 0.03713 0.04042 0.04198 0.04251 0.04516 0.04695 0.04738 0.04881 0.05136 0.05279 0.05462 0.05504 0.05559 0.05741 0.05820 0.05932 0.06046 0.06052 0.06153 0.06788 0.07316 0.07385 0.07786 0.08216 0.08643 0.08669 0.08831 0.08912 0.09316 0.09358 0.09553 0.09769 0.10556 0.10608 0.11139 0.11939 0.12451 0.13054 0.13146 0.13200 0.13281 0.13502 0.14303 0.14573 0.15490 0.15894 0.16148 0.16274 0.16627 0.16945 0.17348 0.17623 0.17679 0.17854 0.17975 0.18081 0.18560 0.18724 0.18836 0.18954 0.19066 0.19357 0.20141 0.20372 0.20582 0.20822 0.21292 0.21706 0.21974 0.22514 0.23016 0.23284 0.23411 0.24117 0.24256 0.25021 0.25529 0.27849 0.28299 0.28977 0.30031 0.30801 0.31309 0.31812 0.32376 0.32831 0.33134 0.33159 0.33614 0.33970 0.34122 0.34190 0.34298 0.34365 0.34382 0.34401 0.34555 0.34638 0.34709 0.34885 0.34903 0.35604 0.35808 0.36832 0.37054 0.37252 0.37841 0.38348 0.39584 0.40120 0.41804 0.43262 0.43693 0.44189 0.44203 0.46050 0.46580 0.47257 0.56446 0.58586 0.60484 0.61860 0.63162 0.76405 0.77115 0.80862 0.82468 2.32546</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.75 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00003541 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="280">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="280">3.46114 3.48196 3.53169 3.32137 3.46700 3.48113 2.61758 2.70948 2.30324 2.36319 2.31247 2.38261 2.35258 2.39386 2.76712 2.58707 2.65781 2.73952 2.59609 1.91279 2.56417 2.55656 2.75197 2.56911 2.51410 1.99168 2.84924 1.93050 1.95262 2.44024 2.98247 2.95381 2.06347 2.55675 2.91803 2.86072 2.84168 2.07151 2.06796 2.06098 2.05287 2.89686 2.06005 2.07239 2.06696 2.06500 2.06764 2.89017 2.06610 2.06390 2.96507 2.06424 2.05710 2.06309 2.06389 1.66397 1.75588 1.76103 2.01255 1.67875 2.21922 2.35516 2.15849 2.03641 2.05752 1.88800 2.12388 2.27130 1.84808 1.74750 1.88953 1.98581 1.96865 1.96061 1.90759 1.85924 1.94301 2.00481 2.00679 1.95661 1.98517 1.97462 1.47259 1.94820 2.10336 1.92171 1.53042 1.96322 1.96608 2.33458 2.34383 1.60141 2.07677 2.03045 2.17371 2.19332 2.10718 1.98241 2.04392 1.88602 1.83204 1.91939 1.91209 1.86057 1.96561 1.85905 1.79740 1.95197 1.95640 1.92537 2.15494 2.14157 1.98664 2.24891 2.00873 2.02501 1.84800 1.94494 1.94311 1.90624 1.91272 1.90771 1.97047 1.92580 1.82758 1.96090 1.88838 1.88339 2.14485 2.25173 1.88643 1.95611 1.87839 1.86970 1.94456 1.92800 1.88376 1.96703 1.83188 1.84294 1.99356 1.91678 1.90386 2.25896 2.04156 1.98261 1.87660 1.91439 1.92578 1.91653 1.91539 1.91482 0.88253 2.63759 -1.31091 -0.72306 1.45491 -2.84783 -1.79970 0.34618 2.37257 -2.95060 0.21340 1.02152 -1.18887 3.07188 -1.83029 0.31363 2.33548 1.00583 -1.34809 -2.99143 3.07932 1.00854 -1.12629 2.12596 -0.00416 -1.98688 -0.78516 -2.91528 1.38518 -3.05584 0.00420 -0.17439 2.88564 0.24015 -2.83271 -2.57482 0.63550 1.01668 -2.90284 -1.26052 -2.39507 -0.03141 1.61091 -0.17616 2.97388 -3.04455 0.10548 -0.00488 3.14083 -3.12210 0.00117 0.01491 3.13819 -0.14493 -2.22826 1.94351 3.00178 0.91844 -1.19297 -0.00613 3.12460 0.00281 2.53726 0.35737 -1.65338 0.53264 -1.64725 2.62519 -1.63277 2.47053 0.45978 0.00681 2.34867 -1.94752 0.03246 -0.01409 1.97291 -2.33029 -1.98335 0.00364 1.98362 -1.22573 1.99816 1.07544 -1.98387 3.05541 -0.00389 0.00910 -3.10546 3.07590 -0.03866 0.60031 -2.57333 -2.46829 0.64125 0.35172 -1.80940 2.43430 -2.81523 1.30684 -0.73264 -1.43321 2.75699 0.58411 1.73235 -0.36064 -2.53352 0.85233 3.04391 -1.16192 -2.29763 -0.10605 1.97130 2.80578 -1.38873 0.75639 0.69977 2.78845 -1.34962 -1.39388 0.69479 2.83991 2.79592 -0.35487 0.63284 -2.51795 -1.51928 1.61312</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="280">3.46114 3.48196 3.53169 3.32137 3.46700 3.48113 2.61758 2.70948 2.30323 2.36319 2.31247 2.38261 2.35258 2.39386 2.76712 2.58707 2.65781 2.73952 2.59608 1.91279 2.56417 2.55656 2.75197 2.56911 2.51410 1.99168 2.84924 1.93050 1.95262 2.44024 2.98247 2.95381 2.06347 2.55675 2.91803 2.86072 2.84168 2.07151 2.06796 2.06098 2.05287 2.89686 2.06005 2.07239 2.06696 2.06500 2.06764 2.89017 2.06610 2.06390 2.96507 2.06424 2.05710 2.06309 2.06389 1.66397 1.75588 1.76103 2.01256 1.67875 2.21922 2.35516 2.15849 2.03641 2.05751 1.88800 2.12388 2.27130 1.84808 1.74750 1.88953 1.98581 1.96865 1.96061 1.90759 1.85924 1.94301 2.00481 2.00680 1.95662 1.98517 1.97462 1.47259 1.94820 2.10336 1.92171 1.53042 1.96322 1.96608 2.33459 2.34383 1.60141 2.07677 2.03045 2.17371 2.19332 2.10718 1.98241 2.04392 1.88602 1.83204 1.91939 1.91208 1.86057 1.96561 1.85905 1.79740 1.95197 1.95640 1.92537 2.15495 2.14157 1.98663 2.24891 2.00873 2.02501 1.84800 1.94493 1.94311 1.90624 1.91272 1.90771 1.97047 1.92580 1.82758 1.96090 1.88837 1.88339 2.14485 2.25173 1.88643 1.95611 1.87839 1.86970 1.94456 1.92800 1.88376 1.96703 1.83188 1.84294 1.99356 1.91678 1.90386 2.25896 2.04156 1.98261 1.87660 1.91439 1.92578 1.91653 1.91539 1.91482 0.88253 2.63759 -1.31091 -0.72306 1.45492 -2.84783 -1.79970 0.34618 2.37257 -2.95056 0.21345 1.02152 -1.18887 3.07188 -1.83028 0.31364 2.33549 1.00583 -1.34809 -2.99143 3.07933 1.00855 -1.12628 2.12596 -0.00416 -1.98688 -0.78516 -2.91528 1.38518 -3.05584 0.00420 -0.17439 2.88564 0.24015 -2.83271 -2.57482 0.63550 1.01668 -2.90284 -1.26052 -2.39510 -0.03143 1.61088 -0.17616 2.97388 -3.04453 0.10550 -0.00488 3.14082 -3.12210 0.00117 0.01493 3.13820 -0.14489 -2.22823 1.94354 3.00180 0.91846 -1.19295 -0.00613 3.12460 0.00281 2.53726 0.35737 -1.65338 0.53264 -1.64725 2.62519 -1.63277 2.47052 0.45977 0.00681 2.34866 -1.94753 0.03246 -0.01409 1.97290 -2.33030 -1.98336 0.00364 1.98362 -1.22572 1.99816 1.07544 -1.98386 3.05541 -0.00389 0.00911 -3.10545 3.07591 -0.03865 0.60030 -2.57335 -2.46830 0.64124 0.35171 -1.80940 2.43430 -2.81524 1.30683 -0.73265 -1.43320 2.75700 0.58412 1.73236 -0.36063 -2.53351 0.85233 3.04391 -1.16193 -2.29764 -0.10605 1.97129 2.80578 -1.38873 0.75639 0.69977 2.78845 -1.34962 -1.39389 0.69479 2.83990 2.79592 -0.35487 0.63284 -2.51795 -1.51927 1.61312</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">0.000000 0.000000 0.000217 0.000035</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.462000e-11</scalar>
                     </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">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397906 0.0647559 0.0574903</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2726.27109875</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 6.37D-14 1.00D-09 XBig12= 3.18D+02 5.58D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 6.37D-14 1.00D-09 XBig12= 6.46D+01 1.28D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 6.37D-14 1.00D-09 XBig12= 6.85D-01 1.09D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 6.37D-14 1.00D-09 XBig12= 5.24D-03 8.19D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 6.37D-14 1.00D-09 XBig12= 1.32D-05 3.89D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  5 Test12= 6.37D-14 1.00D-09 XBig12= 1.76D-08 8.97D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">46 vectors produced by pass  6 Test12= 6.37D-14 1.00D-09 XBig12= 1.91D-11 2.83D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 6.37D-14 1.00D-09 XBig12= 1.88D-14 8.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   981 with   162 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      379.50 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT49247.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-20T17:07:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-19.13258 -19.09333 -19.08578 -19.07467 -19.07117 -14.44106 -14.42391 -14.40718 -14.39792 -14.39698 -14.38189 -14.36241 -10.31426 -10.31320 -10.31010 -10.29049 -10.27268 -10.27258 -10.26359 -10.24066 -10.23951 -10.23595 -10.23079 -10.22957 -10.22890 -10.22736 -10.22712 -10.21285 -7.96643 -7.95290 -7.94454 -5.93189 -5.92738 -5.92143 -5.91779 -5.91471 -5.90995 -5.90739 -5.90616 -5.89883 -1.13831 -1.08473 -1.05822 -1.04614 -1.02734 -1.00960 -0.99234 -0.97397 -0.95446 -0.93588 -0.93472 -0.92017 -0.90032 -0.84480 -0.81917 -0.80574 -0.79301 -0.76295 -0.75346 -0.73761 -0.70810 -0.69862 -0.68668 -0.66667 -0.65001 -0.63586 -0.61903 -0.60517 -0.59757 -0.58445 -0.57918 -0.56582 -0.54408 -0.52716 -0.52463 -0.52251 -0.51517 -0.51129 -0.50605 -0.49453 -0.48280 -0.47725 -0.47303 -0.46587 -0.45952 -0.45747 -0.45011 -0.43950 -0.43533 -0.43465 -0.43213 -0.42858 -0.42697 -0.42502 -0.41909 -0.41277 -0.40764 -0.40632 -0.40208 -0.39410 -0.39224 -0.38643 -0.38186 -0.38022 -0.37205 -0.36274 -0.35970 -0.35816 -0.34604 -0.34297 -0.32983 -0.32437 -0.31280 -0.31066 -0.30558 -0.30420 -0.29543 -0.29338 -0.27095 -0.26038 -0.24836 -0.24769 -0.24653 -0.24591 -0.23937 -0.23198 -0.22933 -0.22471 -0.22329 -0.21366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="472">-0.04306 -0.01497 -0.01399 0.00907 0.01184 0.01837 0.03125 0.03733 0.04819 0.05556 0.06488 0.07555 0.08685 0.08836 0.09370 0.10239 0.11267 0.11395 0.12229 0.12542 0.12993 0.13289 0.13483 0.13854 0.14345 0.14453 0.15036 0.15312 0.15702 0.15900 0.16151 0.16396 0.17020 0.17464 0.17978 0.18439 0.18608 0.19818 0.20411 0.21571 0.22161 0.22597 0.23045 0.23861 0.24580 0.25428 0.26722 0.27348 0.28324 0.29288 0.30511 0.30930 0.31515 0.32611 0.34308 0.34511 0.35087 0.35809 0.36519 0.37524 0.37636 0.38034 0.38322 0.38787 0.39221 0.40152 0.40692 0.41522 0.43163 0.43596 0.44027 0.45237 0.45616 0.47663 0.48172 0.48843 0.49762 0.50351 0.50637 0.51431 0.52075 0.52632 0.53082 0.53394 0.54314 0.54911 0.55612 0.56399 0.57266 0.57393 0.57847 0.58044 0.58206 0.58883 0.59696 0.59883 0.60464 0.60988 0.61478 0.61615 0.63231 0.63712 0.63920 0.64887 0.65599 0.65740 0.66583 0.67186 0.67545 0.67961 0.68182 0.69469 0.69696 0.70059 0.70863 0.71088 0.72084 0.72590 0.73195 0.73867 0.74930 0.75354 0.76052 0.76566 0.76755 0.77832 0.78082 0.78529 0.79347 0.79833 0.79995 0.80459 0.81036 0.81716 0.81788 0.82652 0.82924 0.83303 0.83845 0.84079 0.84569 0.84939 0.85173 0.85244 0.86044 0.86492 0.87053 0.87339 0.87949 0.89050 0.89308 0.89677 0.90373 0.90839 0.91076 0.91267 0.91516 0.92411 0.92513 0.92625 0.93438 0.93800 0.94141 0.94531 0.95471 0.96258 0.96812 0.97575 0.98006 0.98935 0.99270 0.99527 1.00170 1.00681 1.01011 1.01823 1.01997 1.02671 1.03313 1.04268 1.04611 1.05055 1.05355 1.06229 1.07908 1.08296 1.09214 1.09816 1.10737 1.11562 1.12212 1.13505 1.13801 1.14077 1.15565 1.16003 1.17266 1.18511 1.19829 1.20171 1.20769 1.22408 1.23076 1.23947 1.24887 1.25268 1.26081 1.26751 1.28140 1.29743 1.29983 1.32084 1.32617 1.32848 1.34632 1.35281 1.36747 1.37885 1.39534 1.40835 1.41908 1.42125 1.42941 1.44571 1.45834 1.46311 1.47407 1.49821 1.49936 1.51544 1.51863 1.52703 1.53545 1.54089 1.54671 1.55682 1.57881 1.58366 1.58742 1.59599 1.61270 1.62582 1.64122 1.65644 1.66505 1.67219 1.68141 1.69022 1.71983 1.72267 1.72738 1.73179 1.73958 1.74726 1.75072 1.75520 1.75866 1.76327 1.77646 1.78827 1.79138 1.80878 1.81603 1.82024 1.83114 1.83755 1.84281 1.84998 1.85883 1.86126 1.86707 1.87475 1.87800 1.88023 1.89389 1.90169 1.90528 1.90706 1.91058 1.91603 1.92658 1.93042 1.93711 1.93953 1.94289 1.94520 1.97052 1.97559 1.98106 1.99186 1.99541 2.00733 2.01096 2.01182 2.01658 2.02261 2.02652 2.03485 2.04069 2.04664 2.05482 2.06133 2.06333 2.07313 2.07945 2.08728 2.09012 2.09223 2.10728 2.10811 2.11715 2.12620 2.13397 2.14771 2.16020 2.16640 2.18082 2.18356 2.18452 2.19435 2.19989 2.20372 2.20541 2.21330 2.21656 2.23352 2.24770 2.25694 2.26091 2.26217 2.27865 2.28778 2.31329 2.31977 2.32256 2.32740 2.33759 2.33813 2.35197 2.35717 2.37253 2.37880 2.38578 2.39966 2.40172 2.40710 2.41392 2.43108 2.43838 2.44818 2.46359 2.48291 2.49327 2.50064 2.52296 2.52923 2.53924 2.54066 2.54482 2.56214 2.57212 2.58417 2.59841 2.59987 2.61102 2.61438 2.61567 2.62420 2.63456 2.64108 2.65557 2.66025 2.66249 2.67186 2.67556 2.68780 2.69365 2.70498 2.71195 2.72105 2.72909 2.74662 2.75077 2.75451 2.76130 2.77932 2.79279 2.80449 2.81402 2.82040 2.82422 2.82688 2.84447 2.85459 2.85761 2.86762 2.87154 2.87434 2.90845 2.91744 2.92340 2.94774 2.95091 2.95553 2.96466 2.99500 2.99879 3.01296 3.01701 3.02162 3.03866 3.07183 3.08587 3.10727 3.13147 3.16076 3.17272 3.20012 3.20963 3.21320 3.23573 3.25018 3.26866 3.27132 3.30750 3.32919 3.34638 3.35626 3.39921 3.40973 3.41425 3.42213 3.42377 3.43463 3.44344 3.45512 3.47414 3.49532 3.51981 3.53137 3.69786 3.88054 3.90396 3.92879 3.95954 3.96898 4.01714 4.03243 4.11503 4.12180 4.13704 4.15894 4.18698 4.22389 4.25683 4.27839 4.31195 4.35055 4.35736 4.39560 4.40573 4.45473 4.47043 4.48600 4.49627 4.51070 4.53864 4.60087 4.63367 4.68388 4.72435 4.96710</array>
                     <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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">S S S O O O O O O O N N N N N H N N C C C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.086441 0.176690 0.088235 -0.499923 -0.531951 -0.623651 -0.532176 -0.618658 -0.603419 -0.638086 -0.493027 -0.561495 -0.296433 -0.378812 -0.556134 0.339870 -0.088292 -0.129801 0.321737 -0.077207 0.640318 0.226643 0.053664 -0.403504 -0.375631 0.612542 0.490870 -0.096434 -0.432071 0.312719 -0.355074 -0.071303 0.575847 -0.189741 0.177447 0.304087 0.175768 0.177176 0.165122 0.173636 0.138708 0.121846 0.128676 0.158509 0.188733 0.158783 0.164914 0.175895 0.345147 0.364317 0.168264 0.169635 0.170584</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S O O O O O O O N N N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.086441 0.176690 0.088235 -0.499923 -0.531951 -0.623651 -0.532176 -0.618658 -0.603419 -0.638086 -0.493027 -0.257408 -0.296433 -0.378812 0.493200 -0.088292 -0.129801 0.321737 0.100241 0.640318 0.226643 0.053664 -0.050561 -0.036874 0.612542 0.490870 0.292795 -0.084829 0.312719 -0.031376 0.104592 0.575847 0.318742</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">428.997 6.014 339.711 36.595 -25.219 369.790</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">479.270 4.825 397.048 59.492 -32.241 451.022</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">-2.8933 -0.0022 -0.0016 -0.0011 4.2012 7.7412 9.9207 14.7965 21.5352</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">9.1762 14.6528 21.3676 23.7556 35.4587 43.6881 49.5437 59.7927 67.6517 73.1209 80.1623 84.7665 86.8262 92.6925 98.8314 105.6703 118.9205 121.4182 139.3220 145.8684 158.4387 165.4268 172.5087 192.2777 212.0295 215.2469 226.1665 235.1143 267.3383 272.0248 283.5063 291.5057 298.3725 307.9394 319.2774 331.5284 349.7493 364.3287 369.8199 381.4511 413.4747 420.8520 426.0276 445.8207 456.7869 470.4419 490.0386 506.8089 531.4902 535.8771 591.1521 595.0784 599.1293 665.5051 675.8192 693.5088 695.4758 710.1760 720.3531 723.8670 728.0155 744.3645 768.8979 769.6821 783.5812 790.8102 800.8810 824.6983 843.6719 855.4879 878.5968 894.8040 896.6042 931.2465 937.7575 962.1237 995.8226 997.8019 1015.3216 1043.1575 1049.1630 1051.3139 1083.6372 1108.5400 1117.5089 1132.0745 1140.3586 1150.9103 1153.8092 1166.7496 1177.5203 1184.8712 1196.1474 1202.2173 1210.3149 1218.3490 1229.6307 1237.9457 1252.2299 1264.7893 1268.9299 1282.5632 1301.6634 1309.0798 1321.7018 1324.5538 1338.8555 1340.0957 1369.4588 1372.6236 1393.2034 1408.7583 1423.7401 1432.6859 1435.7564 1460.3718 1463.3418 1465.1473 1475.9389 1480.9336 1483.9879 1489.3341 1494.3266 1508.5551 1510.3368 1530.2958 1643.9109 1661.4678 1677.8071 1716.3182 1749.1566 1765.2813 1807.6068 3000.9474 3035.3736 3050.8993 3075.1836 3076.7603 3082.1665 3107.8039 3108.7597 3111.4261 3117.1197 3119.2797 3132.1717 3141.1347 3153.7336 3163.3977 3192.0253 3198.7527 3283.5456 3519.7367 3592.3666</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">5.3655 6.9246 9.6575 7.3954 8.6773 10.9063 6.9511 7.4258 7.4586 4.9991 5.9787 3.4839 6.5718 4.3743 1.4849 4.9988 8.7669 3.8704 1.6978 6.0106 3.9593 4.3324 4.0436 5.6209 4.9467 5.1209 5.1838 4.2196 8.8716 8.1400 4.8972 4.0141 7.2881 5.8169 4.8931 3.1452 6.1768 4.3577 3.6058 4.0340 4.4465 3.2751 1.3443 5.0716 1.4480 5.8917 6.1569 4.9693 4.8662 4.8627 3.7141 5.9901 5.5959 6.1824 6.0379 10.6344 7.0966 5.3068 4.3671 6.2464 10.7224 6.1875 5.7199 3.9203 5.2129 8.2007 8.7911 4.6781 4.7451 5.2181 2.0006 2.3070 2.0717 3.0970 3.8196 2.3197 5.1086 4.8648 5.7917 2.3501 6.1779 4.2914 6.0653 11.5397 1.3288 3.2524 2.9683 1.3154 1.3285 1.3069 1.2862 3.9303 2.2921 1.6677 1.4012 1.5279 1.7567 1.4653 1.3002 4.0932 1.6477 1.2444 1.4128 1.4270 1.6314 2.5211 10.8324 1.5535 2.4688 5.7848 1.2523 7.4159 1.6169 4.2438 2.4478 1.1489 1.0971 1.1290 1.1046 1.3365 1.1518 1.3484 1.0483 1.0570 1.1896 1.6185 1.0779 1.0444 8.5674 12.1287 7.7812 9.0960 11.3656 1.0671 1.0363 1.0634 1.0588 1.0330 1.0592 1.1004 1.0893 1.0995 1.0619 1.0869 1.1075 1.1057 1.1071 1.1034 1.1045 1.1057 1.0755 1.0801 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0003 0.0009 0.0026 0.0025 0.0064 0.0123 0.0101 0.0156 0.0201 0.0157 0.0226 0.0147 0.0292 0.0221 0.0085 0.0329 0.0730 0.0336 0.0194 0.0754 0.0586 0.0699 0.0709 0.1224 0.1310 0.1398 0.1562 0.1374 0.3736 0.3549 0.2319 0.2010 0.3823 0.3250 0.2939 0.2037 0.4452 0.3408 0.2906 0.3458 0.4479 0.3418 0.1438 0.5939 0.1780 0.7682 0.8711 0.7520 0.8099 0.8227 0.7647 1.2498 1.1835 1.6133 1.6248 3.0135 2.0224 1.5769 1.3352 1.9284 3.3483 2.0199 1.9924 1.3683 1.8858 3.0217 3.3222 1.8746 1.9899 2.2500 0.9099 1.0883 0.9813 1.5824 1.9790 1.2652 2.9848 2.8537 3.5177 1.5068 4.0066 2.7945 4.1963 8.3550 0.9777 2.4559 2.2742 1.0266 1.0420 1.0482 1.0507 3.2510 1.9322 1.4202 1.2093 1.3362 1.5650 1.3231 1.2012 3.8579 1.5631 1.2061 1.4104 1.4408 1.6791 2.6060 11.4404 1.6437 2.7280 6.4215 1.4322 8.6713 1.9311 5.1323 2.9729 1.4436 1.3842 1.4280 1.4177 1.7270 1.4945 1.7622 1.3792 1.4173 1.5988 2.2331 1.7162 1.6987 14.2097 21.0503 14.0267 16.7004 21.8801 5.6622 5.6258 5.8317 5.8994 5.7618 5.9287 6.2618 6.2028 6.2716 6.0793 6.2309 6.4014 6.4277 6.4876 6.5056 6.6307 6.6658 6.8320 7.8836 8.1997</array>
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