<?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:run.date">
<scalar dataType="xsd:string">11-Feb-2026</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:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">Gen</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">SP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wB97XD/gen</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pseudo=read</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gfinput</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=nbo</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=(SMD,Solvent=Ethanol)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="-2.49006" y3="-0.61301" z3="-0.88038"/>
<atom elementType="Cl" id="a2" x3="-4.54952" y3="-1.72772" z3="-1.43246"/>
<atom elementType="Cl" id="a3" x3="-1.1419" y3="-2.52068" z3="-1.48521"/>
<atom elementType="N" id="a4" x3="-3.43946" y3="1.13303" z3="-0.31369"/>
<atom elementType="N" id="a5" x3="-0.70373" y3="0.58656" z3="-0.47302"/>
<atom elementType="N" id="a6" x3="-2.3773" y3="-0.91307" z3="1.05942"/>
<atom elementType="C" id="a7" x3="-4.76546" y3="1.25475" z3="-0.09498"/>
<atom elementType="H" id="a8" x3="-5.36976" y3="0.42637" z3="-0.4744"/>
<atom elementType="C" id="a9" x3="-5.30503" y3="2.34742" z3="0.57758"/>
<atom elementType="H" id="a10" x3="-6.38445" y3="2.40218" z3="0.72829"/>
<atom elementType="C" id="a11" x3="-4.45229" y3="3.34139" z3="1.06155"/>
<atom elementType="H" id="a12" x3="-4.84527" y3="4.20056" z3="1.60905"/>
<atom elementType="C" id="a13" x3="-3.0808" y3="3.21311" z3="0.83216"/>
<atom elementType="H" id="a14" x3="-2.37707" y3="3.96828" z3="1.18784"/>
<atom elementType="C" id="a15" x3="-2.60508" y3="2.10827" z3="0.12882"/>
<atom elementType="C" id="a16" x3="-1.16451" y3="1.9875" z3="-0.29307"/>
<atom elementType="H" id="a17" x3="-1.08859" y3="2.47677" z3="-1.27634"/>
<atom elementType="H" id="a18" x3="-0.50435" y3="2.5450" z3="0.39114"/>
<atom elementType="C" id="a19" x3="-0.1732" y3="0.00911" z3="0.78836"/>
<atom elementType="H" id="a20" x3="0.3890" y3="-0.89191" z3="0.50752"/>
<atom elementType="H" id="a21" x3="0.52117" y3="0.69785" z3="1.29577"/>
<atom elementType="C" id="a22" x3="-1.27515" y3="-0.44064" z3="1.6972"/>
<atom elementType="C" id="a23" x3="-1.16713" y3="-0.49001" z3="3.08505"/>
<atom elementType="H" id="a24" x3="-0.27102" y3="-0.09275" z3="3.56511"/>
<atom elementType="C" id="a25" x3="-2.19716" y3="-1.06124" z3="3.83339"/>
<atom elementType="H" id="a26" x3="-2.12872" y3="-1.11389" z3="4.92171"/>
<atom elementType="C" id="a27" x3="-3.31216" y3="-1.56857" z3="3.16081"/>
<atom elementType="H" id="a28" x3="-4.13796" y3="-2.03455" z3="3.70035"/>
<atom elementType="C" id="a29" x3="-3.37743" y3="-1.47533" z3="1.77557"/>
<atom elementType="H" id="a30" x3="-4.21827" y3="-1.84465" z3="1.18664"/>
<atom elementType="C" id="a31" x3="0.31367" y3="0.4836" z3="-1.58009"/>
<atom elementType="H" id="a32" x3="-0.10451" y3="1.04514" z3="-2.42653"/>
<atom elementType="H" id="a33" x3="0.32548" y3="-0.57034" z3="-1.87208"/>
<atom elementType="C" id="a34" x3="1.68848" y3="0.99773" z3="-1.22538"/>
<atom elementType="C" id="a35" x3="2.71809" y3="0.11726" z3="-0.80057"/>
<atom elementType="C" id="a36" x3="2.55584" y3="-1.31631" z3="-0.75803"/>
<atom elementType="H" id="a37" x3="1.61771" y3="-1.76917" z3="-1.08307"/>
<atom elementType="C" id="a38" x3="3.5586" y3="-2.13314" z3="-0.32495"/>
<atom elementType="H" id="a39" x3="3.40574" y3="-3.21503" z3="-0.30677"/>
<atom elementType="C" id="a40" x3="4.82527" y3="-1.61202" z3="0.10428"/>
<atom elementType="C" id="a41" x3="5.86549" y3="-2.44222" z3="0.55747"/>
<atom elementType="H" id="a42" x3="5.70547" y3="-3.52268" z3="0.58914"/>
<atom elementType="H" id="a43" x3="7.88439" y3="-2.55944" z3="1.30842"/>
<atom elementType="C" id="a44" x3="7.08638" y3="-1.90008" z3="0.95929"/>
<atom elementType="H" id="a45" x3="8.25505" y3="-0.10133" z3="1.22967"/>
<atom elementType="C" id="a46" x3="7.29618" y3="-0.52134" z3="0.91587"/>
<atom elementType="C" id="a47" x3="6.28506" y3="0.34713" z3="0.46862"/>
<atom elementType="C" id="a48" x3="6.47351" y3="1.7708" z3="0.40824"/>
<atom elementType="H" id="a49" x3="7.43709" y3="2.18084" z3="0.72102"/>
<atom elementType="C" id="a50" x3="5.48077" y3="2.59539" z3="-0.03018"/>
<atom elementType="H" id="a51" x3="5.63688" y3="3.67611" z3="-0.07551"/>
<atom elementType="C" id="a52" x3="4.20663" y3="2.07441" z3="-0.44463"/>
<atom elementType="C" id="a53" x3="3.17636" y3="2.90978" z3="-0.90591"/>
<atom elementType="H" id="a54" x3="3.34924" y3="3.98691" z3="-0.96845"/>
<atom elementType="H" id="a55" x3="1.17273" y3="3.04673" z3="-1.6569"/>
<atom elementType="C" id="a56" x3="1.9501" y3="2.37455" z3="-1.28648"/>
<atom elementType="C" id="a57" x3="3.98172" y3="0.66295" z3="-0.39674"/>
<atom elementType="C" id="a58" x3="5.0283" y3="-0.1988" z3="0.05787"/>
</atomArray>
<bondArray/>
<formula concise="C29H23Cl2N3Ru"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">562.3063999999998</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/29C.2Cl.3N.Ru.23H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;36;38;40;41;44;46;47;48;50;52;53;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;37;39;42;43;45;49;51;54;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0H0C0H0C0C0C0H0C0H0C0C0H0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4901,-.613,-.8804;-4.5495,-1.7277,-1.4325;-1.1419,-2.5207,-1.4852;-3.4395,1.133,-.3137;-.7037,.5866,-.473;-2.3773,-.9131,1.0594;-4.7655,1.2548,-.095;-5.3698,.4264,-.4744;-5.305,2.3474,.5776;-6.3845,2.4022,.7283;-4.4523,3.3414,1.0615;-4.8453,4.2006,1.6091;-3.0808,3.2131,.8322;-2.3771,3.9683,1.1878;-2.6051,2.1083,.1288;-1.1645,1.9875,-.2931;-1.0886,2.4768,-1.2763;-.5043,2.545,.3911;-.1732,.0091,.7884;.389,-.8919,.5075;.5212,.6978,1.2958;-1.2752,-.4406,1.6972;-1.1671,-.49,3.085;-.271,-.0927,3.5651;-2.1972,-1.0612,3.8334;-2.1287,-1.1139,4.9217;-3.3122,-1.5686,3.1608;-4.138,-2.0345,3.7003;-3.3774,-1.4753,1.7756;-4.2183,-1.8446,1.1866;.3137,.4836,-1.5801;-.1045,1.0451,-2.4265;.3255,-.5703,-1.8721;1.6885,.9977,-1.2254;2.7181,.1173,-.8006;2.5558,-1.3163,-.758;1.6177,-1.7692,-1.0831;3.5586,-2.1331,-.325;3.4057,-3.215,-.3068;4.8253,-1.612,.1043;5.8655,-2.4422,.5575;5.7055,-3.5227,.5891;7.8844,-2.5594,1.3084;7.0864,-1.9001,.9593;8.2551,-.1013,1.2297;7.2962,-.5213,.9159;6.2851,.3471,.4686;6.4735,1.7708,.4082;7.4371,2.1808,.721;5.4808,2.5954,-.0302;5.6369,3.6761,-.0755;4.2066,2.0744,-.4446;3.1764,2.9098,-.9059;3.3492,3.9869,-.9685;1.1727,3.0467,-1.6569;1.9501,2.3746,-1.2865;3.9817,.663,-.3967;5.0283,-.1988,.0579;</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">/aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1505178.1.llarga3d.q/Gau-23662.inp" -scrdir="/sgetmp/1505178.1.llarga3d.q/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=/users/iroca/tfm/ts/2a-2b/dmso_dissociation/two_steps/Int3_wb97xd.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=100Gb</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># wB97XD/gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol)</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,72=4,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=4/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Int3</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C29H23Cl2N3Ru</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C29H23Cl2N3Ru)]</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   168</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">44</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">16</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.1052690 5.4147450</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">209.82297100 30.65472600</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">9.7712710 5.0739910</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">146.33618200 24.12787700</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">7.6714230 4.1365650</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">67.51589700 9.87010400</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="2">11.3600000 5.6800000</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-28.34061600 -4.94462900</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">17</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
</list>
</list>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="Ru" id="a1" x3="-2.490063" y3="-0.613014" z3="-0.880379">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a2" x3="-4.549524" y3="-1.727715" z3="-1.432461">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Cl" id="a3" x3="-1.141902" y3="-2.520676" z3="-1.485212">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a4" x3="-3.439463" y3="1.133027" z3="-0.313689">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a5" x3="-0.703729" y3="0.586559" z3="-0.473022">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-2.377295" y3="-0.91307" z3="1.059419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-4.765458" y3="1.254751" z3="-0.094977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-5.369756" y3="0.426369" z3="-0.474399">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-5.30503" y3="2.347417" z3="0.577579">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-6.384455" y3="2.402184" z3="0.728293">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-4.452291" y3="3.341389" z3="1.061548">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="-4.845265" y3="4.200556" z3="1.609052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-3.080798" y3="3.213105" z3="0.832156">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-2.377072" y3="3.968277" z3="1.187838">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-2.60508" y3="2.108265" z3="0.128816">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-1.164507" y3="1.9875" z3="-0.29307">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-1.088585" y3="2.476774" z3="-1.276341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-0.504345" y3="2.544999" z3="0.391135">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-0.173201" y3="0.00911" z3="0.788357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.388997" y3="-0.891908" z3="0.507521">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.521173" y3="0.697851" z3="1.295766">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-1.275146" y3="-0.440637" z3="1.697199">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-1.16713" y3="-0.490006" z3="3.085053">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-0.271024" y3="-0.092748" z3="3.565108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-2.197158" y3="-1.06124" z3="3.83339">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-2.12872" y3="-1.113892" z3="4.921711">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-3.312155" y3="-1.568565" z3="3.160809">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-4.137961" y3="-2.03455" z3="3.70035">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-3.377426" y3="-1.475332" z3="1.775566">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-4.21827" y3="-1.844649" z3="1.186638">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="0.31367" y3="0.483595" z3="-1.58009">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-0.104511" y3="1.045136" z3="-2.426533">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="0.32548" y3="-0.570339" z3="-1.872077">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="1.688481" y3="0.997725" z3="-1.225382">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="2.718092" y3="0.11726" z3="-0.800568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="2.555836" y3="-1.316308" z3="-0.758029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.617709" y3="-1.769173" z3="-1.083074">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="3.558602" y3="-2.133143" z3="-0.324954">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="3.405739" y3="-3.215028" z3="-0.306773">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="4.825272" y3="-1.612023" z3="0.104283">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.865488" y3="-2.44222" z3="0.557471">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="5.705471" y3="-3.522684" z3="0.589139">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="7.884387" y3="-2.559438" z3="1.308419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="7.086376" y3="-1.900078" z3="0.959288">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="8.255048" y3="-0.101334" z3="1.22967">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="7.296182" y3="-0.521335" z3="0.915865">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a47" x3="6.285063" y3="0.347126" z3="0.46862">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="6.473505" y3="1.770799" z3="0.408235">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="7.437086" y3="2.180844" z3="0.721021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="5.480769" y3="2.595387" z3="-0.030181">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="5.636878" y3="3.676109" z3="-0.07551">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a52" x3="4.206634" y3="2.074413" z3="-0.444631">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="3.176362" y3="2.909782" z3="-0.905913">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="3.34924" y3="3.98691" z3="-0.96845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="1.172731" y3="3.046735" z3="-1.656901">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C29H23Cl2N3Ru"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/29C.2Cl.3N.Ru.23H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7;9;11;13;15;16;19;22;23;25;27;29;31;34;35;36;38;40;41;44;46;47;48;50;52;53;56;57;58;2;3;4;5;6;1;8;10;12;14;17;18;20;21;24;26;28;30;32;33;37;39;42;43;45;49;51;54;55/rA:58nRuCl0Cl0N0N0N0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0H0H0C0C0C0H0C0H0C0C0H0H0C0H0C0C0C0H0C0H0C0C0H0H0C0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4901,-.613,-.8804;-4.5495,-1.7277,-1.4325;-1.1419,-2.5207,-1.4852;-3.4395,1.133,-.3137;-.7037,.5866,-.473;-2.3773,-.9131,1.0594;-4.7655,1.2548,-.095;-5.3698,.4264,-.4744;-5.305,2.3474,.5776;-6.3845,2.4022,.7283;-4.4523,3.3414,1.0615;-4.8453,4.2006,1.6091;-3.0808,3.2131,.8322;-2.3771,3.9683,1.1878;-2.6051,2.1083,.1288;-1.1645,1.9875,-.2931;-1.0886,2.4768,-1.2763;-.5043,2.545,.3911;-.1732,.0091,.7884;.389,-.8919,.5075;.5212,.6979,1.2958;-1.2751,-.4406,1.6972;-1.1671,-.49,3.0851;-.271,-.0927,3.5651;-2.1972,-1.0612,3.8334;-2.1287,-1.1139,4.9217;-3.3122,-1.5686,3.1608;-4.138,-2.0345,3.7003;-3.3774,-1.4753,1.7756;-4.2183,-1.8446,1.1866;.3137,.4836,-1.5801;-.1045,1.0451,-2.4265;.3255,-.5703,-1.8721;1.6885,.9977,-1.2254;2.7181,.1173,-.8006;2.5558,-1.3163,-.758;1.6177,-1.7692,-1.0831;3.5586,-2.1331,-.325;3.4057,-3.215,-.3068;4.8253,-1.612,.1043;5.8655,-2.4422,.5575;5.7055,-3.5227,.5891;7.8844,-2.5594,1.3084;7.0864,-1.9001,.9593;8.255,-.1013,1.2297;7.2962,-.5213,.9159;6.2851,.3471,.4686;6.4735,1.7708,.4082;7.4371,2.1808,.721;5.4808,2.5954,-.0302;5.6369,3.6761,-.0755;4.2066,2.0744,-.4446;3.1764,2.9098,-.9059;3.3492,3.9869,-.9685;1.1727,3.0467,-1.6569;1.9501,2.3746,-1.2865;3.9817,.6629,-.3967;5.0283,-.1988,.0579;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l50X">
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<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2298.79586931</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT80531S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-02-11T17:22:14.000</scalar>
</property>
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<module cmlx:templateRef="l601.state">
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</module>
</module>
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<property>
<module cmlx:templateRef="l601.mullik">
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="58">Ru Cl Cl N N N C H C H C H C H C C H H C H H C C H C H C H C H C H H C C C H C H C C H H C H C C C H C H C C H H C C C</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
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<scalar dataType="xsd:double" dictRef="x:dipole">20.0338</scalar>
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