<?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: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:o="http://www.iochem-bd.org/dictionary/orca/" 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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 4s1p 7s4p1d 7s6p5d1f 10s7p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 2s1p 3s2p1d 5s3p2d1f 4s3p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="50">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 4 1 2 2 1 2 2 5 5 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 6 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-3.880262" y3="0.782262" z3="-0.699437"/>
                  <atom elementType="C" id="a2" x3="-2.555995" y3="0.409991" z3="-0.910781"/>
                  <atom elementType="C" id="a3" x3="-1.528708" y3="1.244346" z3="-0.411412"/>
                  <atom elementType="C" id="a4" x3="-1.861957" y3="2.297849" z3="0.474709"/>
                  <atom elementType="C" id="a5" x3="-3.206733" y3="2.638273" z3="0.69013"/>
                  <atom elementType="C" id="a6" x3="-4.208989" y3="1.915612" z3="0.06077"/>
                  <atom elementType="C" id="a7" x3="-0.744971" y3="2.768882" z3="1.244527"/>
                  <atom elementType="C" id="a8" x3="0.511223" y3="2.867544" z3="0.583622"/>
                  <atom elementType="C" id="a9" x3="0.749784" y3="1.817168" z3="-0.343748"/>
                  <atom elementType="C" id="a10" x3="2.065812" y3="1.591867" z3="-0.837762"/>
                  <atom elementType="C" id="a11" x3="3.061078" y3="2.491728" z3="-0.504001"/>
                  <atom elementType="C" id="a12" x3="2.809151" y3="3.578913" z3="0.361001"/>
                  <atom elementType="C" id="a13" x3="1.563627" y3="3.739485" z3="0.932831"/>
                  <atom elementType="H" id="a14" x3="-4.678732" y3="0.155318" z3="-1.106615"/>
                  <atom elementType="H" id="a15" x3="-3.453066" y3="3.458443" z3="1.36926"/>
                  <atom elementType="H" id="a16" x3="-5.256784" y3="2.189284" z3="0.201537"/>
                  <atom elementType="H" id="a17" x3="-0.934053" y3="3.39311" z3="2.123575"/>
                  <atom elementType="H" id="a18" x3="4.072113" y3="2.338276" z3="-0.89214"/>
                  <atom elementType="H" id="a19" x3="3.618375" y3="4.2707" z3="0.604485"/>
                  <atom elementType="H" id="a20" x3="1.380547" y3="4.537884" z3="1.656211"/>
                  <atom elementType="N" id="a21" x3="-0.217595" y3="0.884684" z3="-0.579441"/>
                  <atom elementType="Ru" id="a22" x3="0.402874" y3="-0.683094" z3="0.958981"/>
                  <atom elementType="C" id="a23" x3="-2.161334" y3="-0.933969" z3="-1.427034"/>
                  <atom elementType="H" id="a24" x3="-1.356204" y3="-0.864341" z3="-2.175688"/>
                  <atom elementType="H" id="a25" x3="-3.014722" y3="-1.484387" z3="-1.852691"/>
                  <atom elementType="C" id="a26" x3="2.327849" y3="0.300007" z3="-1.541863"/>
                  <atom elementType="H" id="a27" x3="1.571643" y3="0.117562" z3="-2.321353"/>
                  <atom elementType="H" id="a28" x3="3.330157" y3="0.271328" z3="-1.996556"/>
                  <atom elementType="P" id="a29" x3="-1.436904" y3="-1.878885" z3="0.015754"/>
                  <atom elementType="P" id="a30" x3="2.155443" y3="-1.128839" z3="-0.348972"/>
                  <atom elementType="C" id="a31" x3="3.783499" y3="-1.201047" z3="0.475591"/>
                  <atom elementType="H" id="a32" x3="3.774792" y3="-2.005717" z3="1.225066"/>
                  <atom elementType="H" id="a33" x3="4.596708" y3="-1.375177" z3="-0.245353"/>
                  <atom elementType="H" id="a34" x3="3.941042" y3="-0.247714" z3="0.99931"/>
                  <atom elementType="C" id="a35" x3="2.222135" y3="-2.568021" z3="-1.483705"/>
                  <atom elementType="H" id="a36" x3="3.150156" y3="-2.568248" z3="-2.076642"/>
                  <atom elementType="H" id="a37" x3="2.16336" y3="-3.497139" z3="-0.898917"/>
                  <atom elementType="H" id="a38" x3="1.361163" y3="-2.527813" z3="-2.16569"/>
                  <atom elementType="C" id="a39" x3="-2.884993" y3="-2.075988" z3="1.123111"/>
                  <atom elementType="H" id="a40" x3="-3.743799" y3="-2.535499" z3="0.608452"/>
                  <atom elementType="H" id="a41" x3="-2.591791" y3="-2.701423" z3="1.979205"/>
                  <atom elementType="H" id="a42" x3="-3.171777" y3="-1.085599" z3="1.503487"/>
                  <atom elementType="C" id="a43" x3="-1.256026" y3="-3.576257" z3="-0.658147"/>
                  <atom elementType="H" id="a44" x3="-0.869161" y3="-4.234568" z3="0.133619"/>
                  <atom elementType="H" id="a45" x3="-2.21691" y3="-3.972471" z3="-1.02124"/>
                  <atom elementType="H" id="a46" x3="-0.531748" y3="-3.574513" z3="-1.483759"/>
                  <atom elementType="C" id="a47" x3="0.860012" y3="-1.928586" z3="2.194243"/>
                  <atom elementType="O" id="a48" x3="1.144249" y3="-2.734271" z3="2.979407"/>
                  <atom elementType="H" id="a49" x3="-0.340852" y3="1.002179" z3="1.856546"/>
                  <atom elementType="H" id="a50" x3="1.487274" y3="0.320868" z3="1.62752"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
               </bondArray>
               <formula concise="C20H25NOP2Ru">
                  <atomArray count="20 25 1 1 2 1" elementType="C H N O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">433.2376219999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C19H23NP2.CO.Ru.2H/c1-21(2)12-16-9-5-7-14-11-15-8-6-10-17(13-22(3)4)19(15)20-18(14)16;1-2;;;/h5-11H,12-13H2,1-4H3;;;;/q-1;;+1;;/rC20H24NOP2Ru.H/c1-23(2)12-17-9-5-7-15-11-16-8-6-10-18-13-24(3,4)25(23,14-22)21(19(15)17)20(16)18;/h5-11,25H,12-13H2,1-4H3;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8803,.7823,-.6994;-2.556,.41,-.9108;-1.5287,1.2443,-.4114;-1.862,2.2978,.4747;-3.2067,2.6383,.6901;-4.209,1.9156,.0608;-.745,2.7689,1.2445;.5112,2.8675,.5836;.7498,1.8172,-.3437;2.0658,1.5919,-.8378;3.0611,2.4917,-.504;2.8092,3.5789,.361;1.5636,3.7395,.9328;-4.6787,.1553,-1.1066;-3.4531,3.4584,1.3693;-5.2568,2.1893,.2015;-.9341,3.3931,2.1236;4.0721,2.3383,-.8921;3.6184,4.2707,.6045;1.3805,4.5379,1.6562;-.2176,.8847,-.5794;.4029,-.6831,.959;-2.1613,-.934,-1.427;-1.3562,-.8643,-2.1757;-3.0147,-1.4844,-1.8527;2.3278,.3,-1.5419;1.5716,.1176,-2.3214;3.3302,.2713,-1.9966;-1.4369,-1.8789,.0158;2.1554,-1.1288,-.349;3.7835,-1.201,.4756;3.7748,-2.0057,1.2251;4.5967,-1.3752,-.2454;3.941,-.2477,.9993;2.2221,-2.568,-1.4837;3.1502,-2.5682,-2.0766;2.1634,-3.4971,-.8989;1.3612,-2.5278,-2.1657;-2.885,-2.076,1.1231;-3.7438,-2.5355,.6085;-2.5918,-2.7014,1.9792;-3.1718,-1.0856,1.5035;-1.256,-3.5763,-.6581;-.8692,-4.2346,.1336;-2.2169,-3.9725,-1.0212;-.5317,-3.5745,-1.4838;.86,-1.9286,2.1942;1.1442,-2.7343,2.9794;-.3409,1.0022,1.8565;1.4873,.3209,1.6275;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1544</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-10_nebtsh_noew_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">206</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2944.1116575174 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.125e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.044 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.032 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.083 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="150">0.00 0.00 0.00 0.00 0.00 0.00 -684.01 38.44 61.86 72.44 76.77 90.95 96.22 115.43 123.11 146.70 171.55 179.44 185.54 189.78 200.24 205.55 213.68 219.56 221.17 234.45 245.61 257.45 274.03 281.75 306.35 322.27 337.57 350.67 359.54 387.49 399.90 437.33 448.09 537.93 538.61 544.93 553.44 558.08 569.96 581.77 588.30 594.06 609.61 661.84 672.73 683.68 696.87 719.75 722.05 726.92 742.73 744.37 748.79 765.89 782.44 782.59 789.64 796.87 811.57 814.66 823.91 846.66 847.88 854.82 869.03 879.63 883.01 910.41 918.67 926.25 929.29 932.36 944.29 950.11 956.19 988.48 993.85 1047.84 1065.85 1088.84 1108.36 1131.95 1138.75 1172.48 1177.35 1194.34 1198.49 1209.90 1281.30 1282.37 1284.89 1289.10 1296.00 1300.93 1303.10 1327.19 1384.54 1390.12 1405.03 1412.16 1420.01 1422.79 1424.52 1426.33 1430.17 1432.09 1436.56 1440.39 1442.89 1447.03 1470.51 1501.14 1525.32 1586.46 1626.09 1649.99 1676.32 1684.63 1786.23 2056.55 3053.29 3056.12 3059.76 3060.25 3068.90 3073.46 3143.83 3147.78 3165.40 3166.73 3168.36 3174.61 3184.27 3185.39 3187.58 3188.69 3194.53 3194.72 3200.40 3204.94 3206.58 3225.46 3225.84 3288.36</array>
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            <formula convention="iupac:inchi" inline="InChI=1/C19H23NP2.CO.Ru.2H/c1-21(2)12-16-9-5-7-14-11-15-8-6-10-17(13-22(3)4)19(15)20-18(14)16;1-2;;;/h5-11H,12-13H2,1-4H3;;;;/q-1;;+1;;/rC20H24NOP2Ru.H/c1-23(2)12-17-9-5-7-15-11-16-8-6-10-18-13-24(3,4)25(23,14-22)21(19(15)17)20(16)18;/h5-11,25H,12-13H2,1-4H3;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,8,4,10,2,9,3,21,30,29;47,48;22;49;50/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(21,22);;;;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1;1.1,2.1;;;/rA:50nC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHNRuCHHCHHP4P4CHHHCHHHCHHHCHHHC2O1H0H/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s11;s8s12;s1;s5;s6;s7;s11;s12;s13;s3s9;s21;s2;s23;s23;s10;s26;s26;s22s23;s22s26;s30;s31;s31;s31;s30;s35;s35;s35;s29;s39;s39;s39;s29;s43;s43;s43;s22;s47;;s22;/rC:-3.8803,.7823,-.6994;-2.556,.41,-.9108;-1.5287,1.2443,-.4114;-1.862,2.2978,.4747;-3.2067,2.6383,.6901;-4.209,1.9156,.0608;-.745,2.7689,1.2445;.5112,2.8675,.5836;.7498,1.8172,-.3437;2.0658,1.5919,-.8378;3.0611,2.4917,-.504;2.8092,3.5789,.361;1.5636,3.7395,.9328;-4.6787,.1553,-1.1066;-3.4531,3.4584,1.3693;-5.2568,2.1893,.2015;-.9341,3.3931,2.1236;4.0721,2.3383,-.8921;3.6184,4.2707,.6045;1.3805,4.5379,1.6562;-.2176,.8847,-.5794;.4029,-.6831,.959;-2.1613,-.934,-1.427;-1.3562,-.8643,-2.1757;-3.0147,-1.4844,-1.8527;2.3278,.3,-1.5419;1.5716,.1176,-2.3214;3.3302,.2713,-1.9966;-1.4369,-1.8789,.0158;2.1554,-1.1288,-.349;3.7835,-1.201,.4756;3.7748,-2.0057,1.2251;4.5967,-1.3752,-.2454;3.941,-.2477,.9993;2.2221,-2.568,-1.4837;3.1502,-2.5682,-2.0766;2.1634,-3.4971,-.8989;1.3612,-2.5278,-2.1657;-2.885,-2.076,1.1231;-3.7438,-2.5355,.6085;-2.5918,-2.7014,1.9792;-3.1718,-1.0856,1.5035;-1.256,-3.5763,-.6581;-.8692,-4.2346,.1336;-2.2169,-3.9725,-1.0212;-.5317,-3.5745,-1.4838;.86,-1.9286,2.1942;1.1442,-2.7343,2.9794;-.3409,1.0022,1.8565;1.4873,.3209,1.6275;/R:/0/N:31,35,39,43,12,6,13,5,11,1,7,26,23,47,8,4,10,2,9,3,21,48,30,29,22;49/E:(1,2,3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(23,24);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.4,24.4,25.5;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1682.64423674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2944.11165752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4626.75589426</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-8197.83048311</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3571.07458886</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-3292.71579229</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1610.07155555</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04507420</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.999953105185</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.999953105185</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">205.999906210371</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-135.877410735047</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-7.235756583326</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.113167318373</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="500">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499</array>
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                     <array dataType="xsd:double" dictRef="cc:energy" size="500" units="nonsi:electronvolt">-2101.9560 -2101.3964 -523.5641 -391.4929 -280.6067 -279.4215 -279.3935 -279.2651 -278.9485 -278.9268 -278.8541 -278.8071 -278.7443 -278.6867 -278.6764 -278.6162 -278.5901 -278.5541 -278.5410 -278.5398 -278.5388 -278.4898 -278.4624 -278.3905 -180.9339 -180.4436 -130.3310 -130.3212 -130.2729 -129.8363 -129.8259 -129.7658 -82.5325 -51.0505 -50.6987 -50.4355 -29.9511 -26.2251 -23.9354 -23.2268 -22.6122 -22.0781 -21.5833 -21.0187 -20.6486 -20.4975 -19.6093 -19.3976 -19.1149 -18.9892 -18.1993 -17.3928 -16.3755 -16.1465 -15.6042 -15.3582 -15.2153 -14.7536 -14.6305 -13.9450 -13.1773 -13.0742 -13.0591 -12.9132 -12.6703 -12.5540 -12.4808 -12.2828 -12.2156 -12.1370 -11.9513 -11.8545 -11.7577 -11.7091 -11.6957 -11.5996 -11.4411 -11.4225 -11.3001 -11.0619 -11.0440 -10.6854 -10.5334 -10.2273 -10.0973 -9.9897 -9.9402 -9.7438 -9.5552 -9.4598 -9.3348 -9.1982 -8.9562 -8.4439 -7.8214 -7.3133 -7.0313 -6.8531 -6.6702 -6.5578 -6.1540 -5.8364 -5.0280 -2.3259 -0.2686 -0.0741 0.0642 0.7068 0.9820 1.0978 1.2031 1.4846 1.7104 1.7845 1.8463 1.9856 2.1103 2.2434 2.3149 2.3980 2.4467 2.6592 2.8732 3.0188 3.0671 3.1582 3.3593 3.5003 3.6775 3.8607 3.9434 3.9655 4.0123 4.0892 4.1233 4.2268 4.4459 4.5169 4.6941 4.7433 5.0449 5.1714 5.4837 5.6148 5.7073 5.8732 6.4270 6.4893 6.6001 7.3659 7.4140 7.5573 7.6872 8.0762 8.2749 8.6245 8.7423 8.9617 9.0347 9.1880 9.6223 9.7402 9.8297 10.0551 10.1584 10.2804 10.3844 10.5572 10.9265 10.9863 11.1343 11.2934 11.5894 11.9396 12.2558 12.2712 12.4093 12.5209 12.6960 12.7686 13.1940 13.2741 13.4405 13.5931 13.6599 13.8386 13.8915 14.1427 14.3112 14.3594 14.6195 14.7441 14.7638 15.1605 15.1792 15.3058 15.5112 15.7369 15.9564 15.9914 16.0990 16.1659 16.3730 16.5126 16.6397 16.8706 17.0180 17.2365 17.3133 17.3439 17.4570 17.6307 17.7119 17.8872 17.9935 18.0273 18.1184 18.2539 18.3136 18.4420 18.5020 18.6420 18.7269 18.8419 18.9421 19.0497 19.1234 19.2542 19.3896 19.3945 19.5547 19.6362 19.7586 19.8866 19.9748 20.0907 20.1964 20.3156 20.5272 20.5996 20.7039 20.8100 20.9020 20.9856 21.1708 21.2165 21.3261 21.5404 21.8221 21.9981 22.0920 22.3079 22.4591 22.5757 22.6243 22.7817 23.1502 23.3059 23.4038 23.6896 23.7664 24.3324 24.4408 24.7225 24.9699 25.2365 25.5156 25.6515 25.7620 25.8531 26.1474 26.6068 26.6655 26.8431 26.9193 27.4583 27.6830 27.8986 28.1946 28.7736 28.9421 29.4068 29.4903 29.5902 29.7762 30.1134 30.2330 30.5281 30.7173 31.2075 31.4851 31.6192 32.0407 32.4449 32.8811 33.1977 33.5023 33.6739 33.9498 34.0874 34.2762 34.8310 34.9165 35.2427 35.5310 36.0235 36.1545 36.7888 37.5040 37.6150 37.7991 38.3077 38.5569 38.8542 39.3745 39.6140 39.9699 40.3653 40.6140 40.7737 41.1769 41.3490 41.4038 41.6038 41.6753 42.0879 42.2007 42.5763 42.8113 43.1173 44.1495 44.2974 44.5527 44.8932 45.2991 45.6163 46.1571 46.2287 46.3964 46.6319 46.7259 46.7979 46.9493 47.1547 47.3115 47.3420 47.4982 47.5591 47.7294 47.8310 48.0758 48.1843 48.4158 48.4855 48.6209 48.7190 48.8492 49.0199 49.0744 49.1404 49.3023 49.4586 49.6474 49.8380 50.0512 50.2217 50.2781 50.4054 50.6965 50.8244 51.2718 51.5115 51.8406 51.9780 52.1004 52.2496 52.4871 52.5537 52.9334 53.0568 53.1654 53.2181 53.5746 53.6215 53.8975 53.9174 54.1356 54.2084 54.2984 54.4961 54.6095 54.7020 54.8139 54.9919 55.2585 55.7117 55.7182 55.8228 56.0747 56.3090 56.5635 57.0430 57.2072 57.6384 57.8322 57.9921 58.2597 58.4891 58.5577 58.8511 59.0612 59.2759 59.6470 59.9056 60.0754 60.3903 60.5509 60.6270 60.8775 61.0587 61.3926 61.4841 61.5093 62.3330 62.8154 63.1972 63.2779 63.9376 64.3559 64.4839 65.5493 65.8928 66.1757 66.3425 66.3718 66.5793 66.6596 66.7669 66.9830 67.0525 67.0901 67.3445 67.4627 68.2031 68.8774 69.0739 69.3840 69.8714 70.4713 71.0348 71.2300 71.3463 71.6208 72.0793 72.4973 72.6235 72.6592 72.7364 72.9654 73.5098 73.5890 74.1053 74.3149 74.3841 75.0617 75.4629 75.4860 75.9458 76.9680 77.7211 77.8110 78.1450 79.2715 79.5760 79.7102 79.9569 80.0684 80.1464 80.2543 80.3464 80.6491 80.7765 81.1769 81.3939 81.8215 82.1682 82.7153 83.3176 83.8909 85.3198 86.0076 87.8888 88.0197 88.4369 90.3987 94.0563 98.5936 99.1786 102.5123 1249.5438</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="50">-0.033328 -0.127717 0.146811 0.033207 -0.022504 -0.024823 -0.068857 0.050136 0.134610 -0.073070 -0.040681 -0.020697 -0.011072 0.001371 0.003869 0.013857 0.025605 0.000749 0.015295 0.004934 -0.327897 -0.517861 -0.011582 0.069343 0.042224 -0.026375 0.071406 0.046410 0.066884 0.144731 -0.157780 0.099007 0.059195 0.107025 -0.170809 0.064478 0.090911 0.078603 -0.171807 0.057141 0.089048 0.115718 -0.169864 0.091417 0.064084 0.064958 0.216914 -0.120810 0.002629 0.024960</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="50">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="50">-0.031990 -0.062795 0.034128 -0.051331 -0.027265 -0.053450 0.053487 -0.044862 0.050741 -0.051027 -0.029390 -0.045779 -0.019013 0.029531 0.032257 0.032120 0.038729 0.030010 0.033069 0.033552 -0.071133 -1.346107 -0.147466 0.042961 0.029852 -0.143073 0.047211 0.033584 0.835320 0.922431 -0.198555 0.050135 0.030654 0.054023 -0.208309 0.035068 0.045585 0.037704 -0.203683 0.029143 0.046101 0.052568 -0.209927 0.046482 0.032584 0.035408 0.189363 -0.048770 0.018798 0.011324</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="50">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="50">C C C C C C C C C C C C C H H H H H H H N Ru C H H C H H P P C H H H C H H H C H H H C H H H C O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="50">6.0333 6.1277 5.8532 5.9668 6.0225 6.0248 6.0689 5.9499 5.8654 6.0731 6.0407 6.0207 6.0111 0.9986 0.9961 0.9861 0.9744 0.9993 0.9847 0.9951 7.3279 16.5179 6.0116 0.9307 0.9578 6.0264 0.9286 0.9536 14.9331 14.8553 6.1578 0.9010 0.9408 0.8930 6.1708 0.9355 0.9091 0.9214 6.1718 0.9429 0.9110 0.8843 6.1699 0.9086 0.9359 0.9350 5.7831 8.1208 0.9974 0.9750</array>
                     <array dataType="xsd:double" dictRef="o:za" size="50">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 16.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 15.0000 15.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="50">-0.0333 -0.1277 0.1468 0.0332 -0.0225 -0.0248 -0.0689 0.0501 0.1346 -0.0731 -0.0407 -0.0207 -0.0111 0.0014 0.0039 0.0139 0.0256 0.0007 0.0153 0.0049 -0.3279 -0.5179 -0.0116 0.0693 0.0422 -0.0264 0.0714 0.0464 0.0669 0.1447 -0.1578 0.0990 0.0592 0.1070 -0.1708 0.0645 0.0909 0.0786 -0.1718 0.0571 0.0890 0.1157 -0.1699 0.0914 0.0641 0.0650 0.2169 -0.1208 0.0026 0.0250</array>
                     <array dataType="xsd:double" dictRef="o:va" size="50">3.8784 3.9849 3.9707 3.8033 3.8271 3.8202 3.9038 3.8159 3.9877 3.9637 3.8805 3.8148 3.8267 0.9903 0.9897 0.9818 0.9957 0.9899 0.9817 0.9898 3.1512 5.3128 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8787 0.9890 0.9879 0.9976 3.8812 0.9887 0.9847 0.9916 3.8964 0.9846 0.9891 1.0051 3.8702 2.4856 0.9869 0.9972</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="50">3.8784 3.9849 3.9707 3.8033 3.8271 3.8202 3.9038 3.8159 3.9877 3.9637 3.8805 3.8148 3.8267 0.9903 0.9897 0.9818 0.9957 0.9899 0.9817 0.9898 3.1512 5.3128 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8787 0.9890 0.9879 0.9976 3.8812 0.9887 0.9847 0.9916 3.8964 0.9846 0.9891 1.0051 3.8702 2.4856 0.9869 0.9972</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="50">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="57">1.4452 1.3213 0.9828 1.3221 1.0696 1.2530 1.2341 1.3147 1.1338 1.4147 0.9888 0.9835 1.1967 0.9513 0.1357 0.3567 1.2403 1.2742 1.2856 1.2386 1.4945 1.0582 1.2681 0.9826 1.4594 0.9826 0.9891 0.4690 0.6142 0.9587 1.4452 0.2179 0.4946 0.7569 0.9129 0.9156 0.9724 0.9167 0.9123 0.9668 1.0141 1.0258 1.0071 1.0003 0.9574 0.9472 0.9482 0.9421 0.9601 0.9556 0.9459 0.9593 0.9484 0.9594 0.9474 0.9595 2.2079</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 1 0 5 0 13 1 2 1 22 2 3 2 20 3 4 3 6 4 5 4 14 5 15 6 7 6 16 6 21 6 48 7 8 7 12 8 9 8 20 9 10 9 25 10 11 10 17 11 12 11 18 12 19 20 21 21 28 21 29 21 46 21 47 21 48 21 49 22 23 22 24 22 28 25 26 25 27 25 29 28 38 28 42 29 30 29 34 30 31 30 32 30 33 34 35 34 36 34 37 38 39 38 40 38 41 42 43 42 44 42 45 46 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.087361589</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1682.731598326658</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.03714 22.19312 0.15597 36.24492 -37.10064 -0.85571 -53.39511 52.02290 -1.37221</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.62467</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.12957</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">458.44</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1682.73159833</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40152255</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.02209014</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-1682.30515310</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02492268</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.40152255</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42644522</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1682.30515310</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1682.30420889</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03785878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01670353</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02102775</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07559005</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1682.30420889</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07559005</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1682.37979895</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.35179938</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
