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        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
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        xmlns:convention="http://www.xml-cml.org/convention/"
        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="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
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               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:programSubversion">
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               <parameter dictRef="cc:compileDate">
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               <parameter dictRef="cc:runDate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:functional">
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               </parameter>
            </parameterList>
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                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
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               </module>
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                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoArea">2329.99952347</scalar>
                     <scalar dataType="xsd:double" dictRef="a:cosmoVolume">6959.19947998</scalar>
                     <scalar dataType="xsd:double" dictRef="a:solvent" units="nonsi:angstrom">Water</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="parameters">
                  <scalar dictRef="cc:method" id="method">DFT</scalar>
                  <list cmlx:templateRef="scf" endLine="4572" startLine="4571"/>
                  <list cmlx:templateRef="spin" endLine="4576" startLine="4574">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="4585" startLine="4578">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
            </module>
            <module cmlx:templateRef="input.file" dictRef="cc:inputFile">
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Task GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">GeometryOptimization</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Convergence</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Energy 1e-03</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">System</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Atoms</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1248072602717042 1.434865869279188 1.089024279995003 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.673064888871882 3.069125380489238 1.793402994512011 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.892435361944082 3.352684220694429 -0.09009778521583121 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.859401008426432 3.125120041859892 -2.017053244478446 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.47597722493293 4.694888578254144 -2.477999859208841 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.892757095945575 1.63860625604722 1.745805687844674 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.509629702553402 -0.2118717800073806 2.021741242167404 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.991787979374275 -0.03670782453190902 0.05483005144860669 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 3.536181928796599 0.1242249408979789 -1.737322665124325 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.192489684931584 -0.01431143693608105 -2.350265782569141 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.652668845046707 -1.011464298813122 1.253560764699796 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.951306549141619 -3.020287487394674 1.7353556524279 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.034967119483622 -3.483507512463413 -0.03494993052354599 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.634921913158638 -3.033228161502221 -2.046151150283739 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.64048670239198 -4.45100051912475 -2.431848921678381 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.07430701927357532 -3.461631866217822 1.884320996797558 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.756821115357535 -2.926348617402928 1.920538145982137 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.896904124089315 -3.484596868383386 0.01160240540583979 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.592576948103159 -3.248109364224677 -1.829348121263412 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.704002853222604 -4.508087915508961 -2.371132182999408 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.602968246170791 -2.439941460605799 3.774058537169813 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 1.510309572056076 -1.046282895462475 4.963320150671728 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.605452729395871 -1.563352401294263 6.268010337691791 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.7288937431179 -2.123835134399671 2.024859847747154 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.649647917732295 -4.523545443328319 2.390885469833043 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.823018471163748 -0.1198003185072863 3.782891315784937 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 5.197670551769098 0.1315043245554312 2.436958560720766 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.132174413488181 -1.067114276734785 1.079671645488352 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.741776645629157 -0.05207523096156837 1.901389486945307 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.843602586121966 0.03769618307663757 0.03018902622230532 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -3.440601955507838 0.04552224664028504 -1.926987274825363 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -5.126911797747737 -0.2266448564452762 -2.341066168335434 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.927012474913128 -0.07197535830832005 3.673086326997501 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.694406245471925 -0.7912783661530185 4.98287420200677 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.834840193415577 -1.435758579429559 6.176137132403013 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.098522201582699 1.78131898176243 1.842112941741759 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.803013177821706 3.178959568135318 2.023443545482659 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.95733387482782 3.325884652561728 0.04408727429240101 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.922955822214493 3.150022556363454 -1.823043887604549 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.585414106931759 4.707582215735186 -2.257004698461626 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.320071556027914 2.555629808874881 3.700981839610739 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.1137552097022481 1.885175200007197 5.018858527071588 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.0358722429112321 3.250090160319224 6.149084160877846 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.05668196414580841 3.995852537708928 1.818207690505629 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.785881862908485 4.560360307276594 2.44871805461378 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.493837113383023 -1.945032567402587 1.853297420778343 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -5.425329923221803 0.1157234104393359 2.3404730949928 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.568710418759322 -2.278739289973904 3.709715736207789 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.487863703384647 -4.470227401112131 2.387994396054715 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.262787748301343 2.554295948690687 3.652561531164654 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.709393205369687 4.40936283597491 2.258671184057033 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W 0.01594218045032439 -0.0275054033174823 -0.04262321353070156 adf.R=1.992</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.334235851949076 0.6458919310524218 -1.124900091376546 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.1222204243357054 -1.865192266100857 -1.237495393920189 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.511701124394837 0.5400497393515096 -1.120531865591186 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.423675102744268 0.8615369657198363 5.903667801339618 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -0.1228537843308478 -1.615080507161023 5.888483511125204 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.457967566476071 0.9438293404235919 5.838757310899295 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.260989021745428 -2.510994853234247 -3.796402941686864 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -0.2074866130030232 -1.82329002152849 -5.030766753727161 adf.R=1.992</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.015127567018464 -1.733547539240392 -1.833087616779658 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.613986845966544 2.516643781163625 -3.690479181938551 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        W -1.553218055745066 1.120371772309995 -4.9697154027089 adf.R=1.992</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -3.47560698810666 2.023676089831092 -1.844734624664639 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.82526288321517 -1.721587922380002 -1.738522228090381 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -2.781819551840046 0.1834944602399743 -3.686571880205548 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.848768921380461 0.150035456771785 -3.684361944677013 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 2.745148380384576 1.522619091226113 -6.176764771041115 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 3.48053094704167 2.087304076995652 -1.874982882613267 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 1.518515564766124 2.391549488533503 -3.712914723090367 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O -1.512741262387683 -0.7278758008891191 -5.888824163833253 adf.R=1.517</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        O 0.02651594418823477 1.709412235143104 -5.85449082063753 adf.R=1.517</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Charge -10.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    BondOrders</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 2 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         1 37 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         39 69 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         41 42 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 43 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 50 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 56 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 57 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         42 59 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 53 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 54 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         52 55 1.0</scalar>
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               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 62 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 77 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         61 81 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         66 67 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 68 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 71 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 79 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         67 80 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         72 73 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 74 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 76 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 78 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 80 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">         73 81 1.0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">Engine ADF</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Basis</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Type TZP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    XC</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Hybrid PBE0</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    Solvation</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Surf Delley</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Solv name=Water cav0=0.0 cav1=0.0067639</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        Charged method=CONJ</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        C-Mat POT</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        SCF VAR ALL </scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">        CSMRSP</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">    End</scalar>
               <scalar dataType="xsd:string" dictRef="cc:inputLine">EndEngine</scalar>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="adf">
               <module cmlx:templateRef="adf.runtype">
                  <module cmlx:templateRef="symmetry">
                     <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:charge">-10</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="scf">
                  <scalar dataType="xsd:string" dictRef="cc:scfConverged">SCF CONVERGED</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <formula concise="O62W19"/>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/62O.19W">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;5;6;8;10;11;13;15;16;18;20;21;23;24;25;26;27;28;30;32;33;35;36;38;40;41;43;44;45;46;47;48;49;50;51;53;54;55;56;57;58;59;60;62;63;64;65;66;68;69;70;71;72;74;75;76;77;78;79;80;81;2;4;7;9;12;14;17;19;22;29;31;34;37;39;42;52;61;67;73/rA:81O1WOWO1OWOWO1O3WOWO1OWOWO1OWO1OO1OO1OWOWO1OWO1OWOWO1OWO1OO1OO1OO1OO1WO1O3OO3OOOOWO1OOOOWO1OOOOWO1OOOO3OOO/rB:;s2;s3;s4;s2;s6;s7;s8;s9;s7;s11;s12;s13;s14;s12;s16;s17;s18;s19;s12;s21;s22;s7s12;s12;s7s22;s7;s17;;s29;s30;s31;s29;s33;s34;s29;s36;s37;s38;s39;s37;s41;s42;s2s37;s37;s17s29;s29;s17s34;s17;s2s42;s2;s1s11s28;s52;s14s19s52;s9s52;s22s34s42;s22s42;s22s34;s34s42;s14;s60;s61;s9s14;s14s19;s4s39;s39;s66;s67;s31s39;s19s31;s31s67;s9;s72;s73;s4s9;s4s73;s19s61;s61s67s73;s61s67;s67s73;s61s73;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <propertyList>
               <property dataType="xsd:double" dictRef="cc:cputime">
                  <scalar>237693.79121000</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:systemtime">
                  <scalar>3913.09038900</scalar>
               </property>
               <property dataType="xsd:double" dictRef="cc:elapsedtime">
                  <scalar>243340.04874492</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="81">O W O W O O W O W O O W O W O O W O W O O W O O O O O O W O W O O W O O W O W O O W O O O O O O O O O W O O O O O O O O W O O O O O W O O O O O W O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="81">-1.00659969 2.69765935 -1.00202504 2.66831454 -0.86597360 -0.99315167 2.68449654 -0.99062161 2.69979476 -0.90565141 -1.10051407 2.67483545 -0.99109872 2.68602310 -0.91936939 -0.99363583 2.70950053 -0.99657993 2.67950121 -0.90387415 -0.99195269 2.64011946 -0.94126756 -1.01191387 -0.92854741 -1.00076346 -0.90232383 -1.03950276 2.66304336 -0.99865487 2.69046133 -0.87816053 -1.00838809 2.65734183 -0.91732058 -1.00620853 2.67222429 -0.99997960 2.67851471 -0.85984897 -0.99530549 2.65025095 -0.92769544 -0.99897344 -0.86419201 -0.99868246 -0.86490187 -0.99652396 -0.89773320 -1.00086095 -0.87576933 2.68804776 -1.01002134 -1.10065483 -1.05206017 -1.07495788 -1.01544599 -1.02697808 -1.01544204 -0.99636800 2.64772384 -0.92942053 -0.99699548 -1.01058289 -1.00213308 -1.00522668 2.65447744 -0.92164308 -0.99668797 -0.99299434 -0.99630312 -0.99396258 2.64611308 -0.93876067 -1.00012078 -0.99910790 -1.00179277 -1.07486791 -1.02038872 -1.01666933 -1.02429136</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="81">-0.70120241 2.04385870 -0.74729497 2.03596354 -0.77520337 -0.72925571 2.02602127 -0.76214479 2.03721456 -0.83431327 -0.66015715 2.01454302 -0.76596946 2.02147002 -0.85163026 -0.73808260 2.04341244 -0.76094971 2.02475931 -0.82685630 -0.76792574 2.01105258 -0.85891517 -0.84710722 -0.86052291 -0.76032773 -0.82796389 -0.70259803 2.03591516 -0.74901571 2.04204481 -0.79767036 -0.75756256 2.02246547 -0.83232304 -0.74623488 2.03872380 -0.74264923 2.04171111 -0.77248137 -0.75691026 2.02013343 -0.84060282 -0.81446429 -0.77549517 -0.81803884 -0.77297354 -0.74940916 -0.82769275 -0.75708951 -0.79813084 1.88770118 -0.70159029 -0.66614283 -0.70459803 -0.61942917 -0.87164929 -0.87288630 -0.86547357 -0.76220895 2.01775032 -0.84384216 -0.73540339 -0.84774665 -0.73846946 -0.75879983 2.02253003 -0.83537598 -0.81915733 -0.72978215 -0.75435749 -0.75896462 2.01409866 -0.85494297 -0.81812464 -0.75645263 -0.76340984 -0.62231489 -0.86710141 -0.87221090 -0.87376961</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="81">-0.74578089 2.16238961 -0.81691809 2.15432240 -0.74089288 -0.80552947 2.13139206 -0.82785147 2.15201878 -0.79692454 -0.69290173 2.11901308 -0.83354362 2.12236284 -0.80859748 -0.82294174 2.15993688 -0.82771275 2.13358359 -0.79244110 -0.83180524 2.09860544 -0.82458270 -0.89086734 -0.81801839 -0.82703347 -0.79141259 -0.74557054 2.15507561 -0.81848581 2.15959253 -0.76587716 -0.83470670 2.11642600 -0.79559626 -0.82900940 2.15903950 -0.81241987 2.16332793 -0.73787528 -0.82488115 2.10742237 -0.80583289 -0.86809704 -0.74222207 -0.86920774 -0.74185594 -0.81763784 -0.78542033 -0.82813210 -0.76320770 1.87200613 -0.74049457 -0.70243492 -0.74516265 -0.66247746 -0.89852041 -0.91138456 -0.89824088 -0.82727583 2.10318482 -0.80767246 -0.81490803 -0.88722497 -0.83247266 -0.83182089 2.11596772 -0.80111915 -0.86721155 -0.80735902 -0.82045751 -0.82543385 2.10440298 -0.82144573 -0.86762295 -0.82515315 -0.83582650 -0.66589985 -0.90077701 -0.90339398 -0.90648845</array>
                  </list>
               </module>
               <module cmlx:templateRef="bonding.energy">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-635.298146</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">663.257052</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">24.749981</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-877.099916</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-102.371161</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:dispener"
                             units="nonsi:electronvolt">0.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-926.762189</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="81">O W O W O O W O W O O W O W O O W O W O O W O O O O O O W O W O O W O O W O W O O W O O O O O O O O O W O O O O O O O O W O O O O O W O O O O O W O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="81">-1.10089562 2.86456636 -1.07571080 2.80879145 -0.88948594 -1.07611090 2.86190916 -1.06870522 2.88764809 -0.91829003 -1.22782049 2.85738025 -1.06557196 2.88001746 -0.93091620 -1.08755208 2.90286267 -1.07623462 2.84480041 -0.91764721 -1.04578289 2.78191305 -0.94632221 -1.09028846 -0.93512692 -1.05660444 -0.91849482 -1.14000024 2.80338681 -1.06648227 2.85846540 -0.90013776 -1.07399406 2.79037454 -0.92600108 -1.08328744 2.81425771 -1.06607019 2.82075363 -0.88355950 -1.04475024 2.78979610 -0.93514398 -1.08916538 -0.88830299 -1.08598099 -0.88764876 -1.05088167 -0.91259880 -1.06696952 -0.89676902 3.37354827 -1.10779933 -1.22728231 -1.15674279 -1.15973516 -1.05743384 -1.07718268 -1.06656122 -1.05299272 2.78759376 -0.93638167 -1.09057203 -1.08973060 -1.07869861 -1.07104992 2.78983329 -0.92966320 -1.08651673 -1.07455553 -1.04957993 -1.05482448 2.78814785 -0.94433807 -1.09152328 -1.05053856 -1.05970233 -1.16046752 -1.07141282 -1.06191637 -1.07353981</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.14190173 4.43943318 0.07918189</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">4.440139</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">157.93666887 7.82778262 -8.18360581 153.30265862 -2.88912652 -311.23932750</array>
               </module>
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1681">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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22.687406 22.792804 23.002445 23.025403 23.096987 23.116116 23.171999 23.248132 23.363966 23.406948 23.471378 23.629942 23.704103 23.765901 23.808579 23.844064 23.918376 24.058459 24.085847 24.172223 24.237322 24.340139 24.453062 24.512343 24.560490 24.606787 24.641451 24.733978 24.766240 24.902894 24.943868 25.059599 25.141853 25.244830 25.294984 25.378254 25.459679 25.507785 25.625093 25.719658 25.760961 25.779965 25.839386 25.981996 26.005564 26.202678 26.251496 26.361535 26.468350 26.516313 26.706861 26.760262 26.820019 27.099493 27.125426 27.241332 27.388404 27.419798 27.497873 27.649333 27.774362 27.879403 27.889590 28.013471 28.079793 28.129692 28.254724 28.311153 28.396547 28.462228 28.564061 28.643623 28.711020 28.731107 28.803100 28.904329 28.978056 29.032747 29.102097 29.167340 29.179617 29.336372 29.365677 29.479607 29.518976 29.625043 29.639202 29.690309 29.750499 29.823979 29.869792 29.920946 29.980460 30.041972 30.077061 30.169916 30.238133 30.305110 30.411010 30.481152 30.507268 30.545620 30.688270 30.721820 30.773390 30.830618 30.919554 30.951506 31.021734 31.026615 31.165614 31.180583 31.251963 31.294234 31.324857 31.374067 31.468905 31.524008 31.635883 31.662275 31.706585 31.813654 31.832129 31.917169 31.950952 32.009116 32.131746 32.179061 32.197865 32.271781 32.303222 32.360213 32.381698 32.480977 32.534707 32.685400 32.782479 32.821618 32.947758 32.970762 33.099307 33.127285 33.176466 33.251522 33.281282 33.357150 33.375019 33.521308 33.540346 33.583763 33.632094 33.715264 33.736079 33.796043 33.857169 33.947821 34.033802 34.077852 34.140435 34.174824 34.225170 34.257679 34.312271 34.378805 34.423554 34.489926 34.512973 34.557011 34.578076 34.620189 34.748109 34.816058 34.857795 34.923654 34.989320 35.014211 35.074959 35.126363 35.153108 35.191463 35.236657 35.328973 35.337704 35.441011 35.482883 35.513742 35.569868 35.615031 35.662869 35.723889 35.761226 35.782634 35.854708 35.874317 35.981658 35.993888 36.034883 36.071749 36.152860 36.206865 36.242528 36.301450 36.333134 36.387728 36.456344 36.500115 36.524602 36.618237 36.636402 36.696991 36.761307 36.804984 36.819158 36.873072 36.887407 36.927088 36.998333 37.022501 37.091812 37.113295 37.141578 37.180548 37.247386 37.272074 37.323058 37.369814 37.422225 37.469887 37.516684 37.583843 37.618908 37.636699 37.662038 37.735588 37.764436 37.795195 37.828546 37.882435 37.906865 37.947316 37.995042 38.037306 38.082477 38.118158 38.150865 38.214076 38.256217 38.297353 38.379493 38.434927 38.467244 38.507733 38.521987 38.585997 38.635428 38.706753 38.752508 38.755628 38.823339 38.840749 38.911230 38.968131 38.981065 39.039369 39.110350 39.148689 39.188611 39.203215 39.337865 39.363187 39.417305 39.519073 39.537964 39.638941 39.707387 39.730040 39.820908 39.826694 39.873898 39.932849 40.043742 40.077017 40.085801 40.143665 40.199514 40.243522 40.373849 40.445151 40.514832 40.595423 40.651267 40.694162 40.710328 40.752426 40.826993 40.885986 40.964477 41.007492 41.053553 41.182391 41.204024 41.225958 41.242583 41.353433 41.416428 41.492313 41.538333 41.591396 41.698114 41.762526 41.828637 41.925651 41.970162 42.025947 42.060845 42.132020 42.158846 42.278176 42.298484 42.379773 42.446983 42.471312 42.495831 42.591079 42.620901 42.734943 42.818119 42.920144 43.051251 43.177311 43.242479 43.529310 43.640877 43.692897 43.756130 43.860788 43.901069 44.013817 44.102361 44.197184 44.343082 44.431592 44.445044 44.489412 44.637682 44.682364 44.823117 44.847344 44.994669 45.016623 45.063950 45.083474 45.198665 45.240127 45.379982 45.446747 45.481983 45.503525 45.549724 45.599312 45.676383 45.909836 45.978978 46.077454 46.111510 46.136961 46.249470 46.307332 46.341806 46.403689 46.465765 46.540938 46.668545 46.698206 46.775274 46.891466 47.020178 47.089750 47.143987 47.165873 47.287993 47.406037 47.462725 47.569481 47.635570 47.768010 47.770182 47.868275 47.980264 48.033683 48.095842 48.168317 48.284111 48.332464 48.478520 48.565484 48.695922 48.865895 48.942888 49.047685 49.289144 49.309732 49.387791 49.491750 49.650175 49.670647 49.782457 49.872205 50.066228 50.242451 50.277166 50.439618 50.706584 50.778310 50.797159 50.966990 51.022439 51.215373 51.235852 51.317020 51.547873 51.579918 51.776084 51.788179 51.974963 52.085905 52.165605 52.281940 52.511152 52.614523 52.737305 52.891374 53.002792 53.097503 53.169635 53.311796 53.390991 53.405142 53.529339 53.658545 53.804443 53.882479 53.907185 54.080583 54.359454 54.448166 54.518514 54.619276 54.732059 54.917564 54.988675 55.177109 55.283390 55.440499 55.542521 55.639815 55.696114 55.839674 55.982520 56.033487 56.115119 56.220456 56.332200 56.371834 56.472125 56.598763 56.686303 56.717839 56.804808 56.942405 57.057402 57.156940 57.192223 57.307340 57.383956 57.391632 57.437577 57.656659 57.702808 57.788727 57.890689 58.078591 58.352280 58.445633 58.466214 58.504128 58.615702 58.820813 58.845714 59.055337 59.192580 59.264352 59.369239 59.485393 59.666562 59.744140 59.901404 59.945122 60.086862 60.156087 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132.479411 132.593270 132.712775 132.872206 132.893602 133.184789 133.391680 133.722629 133.926004 134.128505 134.467188 134.680700 134.866841 135.394217 135.525570 135.624007 135.666141 136.075716 136.241140 136.402620 136.660523 136.676292 136.806669 137.005170 137.068129 137.238481 137.357474 137.480541 137.582607 137.673226 137.870911 138.104524 138.185998 138.365969 138.549008 138.790020 138.815992 138.893466 138.972024 139.234114 139.352048 139.409533 139.556657 139.898659 140.008205 140.354338 140.501167 140.647197 140.929854 141.003366 141.305736 141.732804 141.937781 142.269840 142.560010 142.599798 142.971572 143.162974 143.203691 143.412999 143.748275 143.937458 143.954129 144.053054 144.179159 144.533953 144.650611 145.040292 145.091666 145.321461 145.604581 145.702592 145.977632 146.209613 146.227745 146.541537 146.881099 146.993605 147.143009 147.351463 147.431289 147.628918 148.027039 148.563983 148.720574 149.028715 149.297980 149.569417 149.650379 149.881355 149.970153 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984.303244 984.714383 985.098016 988.217772 989.938234 991.594126 992.701765 994.905870 996.417857 999.522941 83116.711186 83124.505719 83124.670763 83124.911113 83132.362653 83133.427934 83135.858015 83136.731190 83139.578924 83140.790314 83143.698551 83144.497819 83151.071433 83157.010632 83158.011637 83167.015957 83170.587293 83170.812073 83173.715543</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="1681">A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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>
                  </list>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-34.05786631</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:electronvolt">-926.762189</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-10</scalar>
                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
               <module cmlx:templateRef="fit.test">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000073263</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00225023848826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00177756127814</scalar>
               </module>
               <module cmlx:templateRef="mulliken">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="81">O W O W O O W O W O O W O W O O W O W O O W O O O O O O W O W O O W O O W O W O O W O O O O O O O O O W O O O O O O O O W O O O O O W O O O O O W O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="81">-1.1009 2.8646 -1.0757 2.8088 -0.8895 -1.0761 2.8619 -1.0687 2.8876 -0.9183 -1.2278 2.8574 -1.0656 2.8800 -0.9309 -1.0876 2.9029 -1.0762 2.8448 -0.9176 -1.0458 2.7819 -0.9463 -1.0903 -0.9351 -1.0566 -0.9185 -1.1400 2.8034 -1.0665 2.8585 -0.9001 -1.0740 2.7904 -0.9260 -1.0833 2.8143 -1.0661 2.8208 -0.8836 -1.0448 2.7898 -0.9351 -1.0892 -0.8883 -1.0860 -0.8876 -1.0509 -0.9126 -1.0670 -0.8968 3.3735 -1.1078 -1.2273 -1.1567 -1.1597 -1.0574 -1.0772 -1.0666 -1.0530 2.7876 -0.9364 -1.0906 -1.0897 -1.0787 -1.0710 2.7898 -0.9297 -1.0865 -1.0746 -1.0496 -1.0548 2.7881 -0.9443 -1.0915 -1.0505 -1.0597 -1.1605 -1.0714 -1.0619 -1.0735</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="81">1.9635 2.0516 1.9409 2.0562 1.9806 1.9444 2.0538 1.9464 2.0441 1.9720 1.9445 2.0523 1.9484 2.0467 1.9712 1.9446 2.0388 1.9451 2.0568 1.9726 1.9503 2.0700 1.9673 1.9552 1.9694 1.9460 1.9732 1.9567 2.0533 1.9421 2.0509 1.9775 1.9422 2.0683 1.9694 1.9403 2.0571 1.9407 2.0581 1.9809 1.9472 2.0673 1.9682 1.9536 1.9808 1.9532 1.9808 1.9457 1.9734 1.9439 1.9773 1.9160 1.9626 1.9446 1.9547 1.9569 1.9553 1.9526 1.9544 1.9470 2.0677 1.9685 1.9451 1.9553 1.9406 1.9426 2.0671 1.9688 1.9547 1.9433 1.9463 1.9481 2.0687 1.9672 1.9533 1.9464 1.9457 1.9572 1.9535 1.9549 1.9539</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="81">5.1103 6.0577 5.1069 6.0750 4.8724 5.1016 6.0684 5.0918 6.0499 4.9135 5.2613 6.0598 5.0861 6.0627 4.9281 5.1120 6.0512 5.1013 6.0638 4.9119 5.0645 6.0829 4.9478 5.1008 4.9345 5.0796 4.9124 5.1590 6.0726 5.0963 6.0607 4.8875 5.1039 6.0885 4.9243 5.1139 6.0735 5.0981 6.0714 4.8660 5.0676 6.0846 4.9350 5.1036 4.8710 5.1007 4.8702 5.0747 4.9061 5.0941 4.8844 6.0138 5.1184 5.2612 5.1783 5.1697 5.0700 5.0923 5.0798 5.0748 6.0834 4.9361 5.1147 5.1003 5.1090 5.1000 6.0869 4.9287 5.0995 5.1011 5.0733 5.0767 6.0840 4.9458 5.1057 5.0742 5.0845 5.1699 5.0853 5.0750 5.0876</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="81">0.0271 3.0213 0.0280 3.0554 0.0364 0.0302 3.0112 0.0304 3.0136 0.0327 0.0220 3.0258 0.0311 3.0059 0.0316 0.0310 3.0023 0.0298 3.0298 0.0331 0.0310 3.0604 0.0312 0.0343 0.0313 0.0310 0.0329 0.0243 3.0661 0.0281 3.0252 0.0351 0.0279 3.0480 0.0323 0.0291 3.0504 0.0273 3.0452 0.0366 0.0300 3.0536 0.0319 0.0320 0.0365 0.0321 0.0366 0.0304 0.0330 0.0290 0.0351 2.6925 0.0268 0.0215 0.0238 0.0331 0.0321 0.0322 0.0323 0.0311 3.0565 0.0318 0.0308 0.0341 0.0292 0.0285 3.0515 0.0322 0.0322 0.0302 0.0300 0.0300 3.0544 0.0313 0.0325 0.0300 0.0296 0.0334 0.0326 0.0320 0.0320</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="81">0.0000 0.0047 0.0000 0.0046 0.0000 0.0000 0.0048 0.0000 0.0048 0.0000 0.0000 0.0047 0.0000 0.0048 0.0000 0.0000 0.0048 0.0000 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0046 0.0000 0.0047 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">87</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">12.77 12.07 8.45 7.86 6.08 4.82 4.81 3.69 3.49 2.79 2.45 2.40 2.16 2.00 1.98 1.66 1.49 1.31 1.17 1.07 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S D:z2 S S S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -4.317 -26.921 -26.921 -26.921 -4.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">11 33 8 2 5 20 35 13 58 10 54 44 29 41 4 53 17 69 47 57 48 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O W O O O W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.872</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">88</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">11.67 7.81 6.54 6.38 6.27 5.52 5.32 4.86 4.76 3.60 3.09 3.02 2.92 2.84 2.65 1.89 1.79 1.60 1.43 1.36 1.31</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">44 54 5 48 52 27 60 22 8 4 57 61 31 29 25 56 33 10 17 47 41</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">89</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">8.71 8.13 7.47 5.19 4.84 4.39 4.08 3.63 3.58 3.46 2.95 2.94 2.73 2.57 2.56 2.51 2.20 2.01 1.88 1.79 1.76 1.63 1.47 1.27 1.19 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">53 24 17 46 62 33 44 49 51 42 20 43 35 4 48 13 57 15 41 58 10 8 25 61 56 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">90</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">11.48 10.82 7.13 6.10 5.78 5.03 3.52 2.89 2.88 2.72 2.54 2.54 2.41 2.09 2.06 1.94 1.77 1.72 1.71 1.70 1.52 1.22 1.11 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S S S S S S S S S S S S S S S S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -4.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">25 22 43 61 57 2 51 53 20 49 59 40 35 29 58 42 24 11 54 41 17 31 28 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.712</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">91</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">11.48 9.85 6.24 5.31 5.31 4.73 4.65 4.61 4.48 4.43 4.40 3.48 3.18 2.23 1.92 1.63 1.45 1.35 1.33 1.21 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">S S S S S S S S S S S S S S S S S S S S D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -4.317</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">49 27 60 35 41 58 5 31 62 17 2 56 20 13 15 11 53 44 47 43 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O W</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">92</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">10.15 9.28 7.09 5.95 5.14 4.74 4.58 4.18 3.90 2.57 2.54 2.41 2.08 1.92 1.88 1.75 1.72 1.60 1.58 1.56 1.40 1.36 1.11 1.10 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S D:z2 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -4.317 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">5 8 44 42 11 47 40 20 59 54 35 49 46 15 57 52 53 23 4 62 10 22 50 68 27 33</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O W O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">93</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">10.18 9.75 9.09 6.90 5.49 5.18 5.13 4.28 4.12 3.77 3.52 3.12 2.69 2.30 1.83 1.69 1.61 1.59 1.42 1.20</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">17 54 53 22 58 51 11 43 56 41 33 8 57 44 25 15 60 49 2 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">94</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">9.44 8.00 7.63 7.17 6.37 5.46 5.32 5.14 4.06 2.56 2.45 2.40 2.32 2.31 2.21 2.13 1.60 1.58 1.47 1.26 1.24 1.23 1.20 1.19 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921 -26.921</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">13 8 35 33 57 27 58 29 61 62 31 44 53 60 49 5 56 11 22 2 43 20 4 45 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-25.428</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">95</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">9.07 8.13 5.75 5.57 5.27 5.23 5.13 4.93 3.61 3.33 3.07 2.85 2.76 2.36 1.69 1.59 1.58 1.29 1.29 1.20 1.14 1.10 1.09 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
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</module>
