<?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="-3.88017" y3="0.783123" z3="-0.699147"/>
                  <atom elementType="C" id="a2" x3="-2.555961" y3="0.410729" z3="-0.910645"/>
                  <atom elementType="C" id="a3" x3="-1.528539" y3="1.24474" z3="-0.41098"/>
                  <atom elementType="C" id="a4" x3="-1.861621" y3="2.297968" z3="0.475532"/>
                  <atom elementType="C" id="a5" x3="-3.206343" y3="2.638518" z3="0.691094"/>
                  <atom elementType="C" id="a6" x3="-4.208717" y3="1.916241" z3="0.061481"/>
                  <atom elementType="C" id="a7" x3="-0.744564" y3="2.768553" z3="1.245517"/>
                  <atom elementType="C" id="a8" x3="0.511648" y3="2.86725" z3="0.584654"/>
                  <atom elementType="C" id="a9" x3="0.750047" y3="1.817169" z3="-0.343094"/>
                  <atom elementType="C" id="a10" x3="2.06605" y3="1.591839" z3="-0.837165"/>
                  <atom elementType="C" id="a11" x3="3.061444" y3="2.491445" z3="-0.503099"/>
                  <atom elementType="C" id="a12" x3="2.809676" y3="3.578368" z3="0.362279"/>
                  <atom elementType="C" id="a13" x3="1.564179" y3="3.738913" z3="0.934173"/>
                  <atom elementType="H" id="a14" x3="-4.678738" y3="0.156452" z3="-1.106551"/>
                  <atom elementType="H" id="a15" x3="-3.452542" y3="3.458471" z3="1.370535"/>
                  <atom elementType="H" id="a16" x3="-5.256469" y3="2.190019" z3="0.202364"/>
                  <atom elementType="H" id="a17" x3="-0.933548" y3="3.392494" z3="2.12479"/>
                  <atom elementType="H" id="a18" x3="4.072456" y3="2.33798" z3="-0.891291"/>
                  <atom elementType="H" id="a19" x3="3.618999" y3="4.269957" z3="0.605998"/>
                  <atom elementType="H" id="a20" x3="1.381215" y3="4.53708" z3="1.657839"/>
                  <atom elementType="N" id="a21" x3="-0.217481" y3="0.884931" z3="-0.579151"/>
                  <atom elementType="Ru" id="a22" x3="0.40272" y3="-0.683488" z3="0.958735"/>
                  <atom elementType="C" id="a23" x3="-2.161523" y3="-0.933101" z3="-1.427398"/>
                  <atom elementType="H" id="a24" x3="-1.356401" y3="-0.863331" z3="-2.176048"/>
                  <atom elementType="H" id="a25" x3="-3.01501" y3="-1.483226" z3="-1.853232"/>
                  <atom elementType="C" id="a26" x3="2.327918" y3="0.300183" z3="-1.541702"/>
                  <atom elementType="H" id="a27" x3="1.571724" y3="0.118114" z3="-2.321291"/>
                  <atom elementType="H" id="a28" x3="3.330244" y3="0.271515" z3="-1.996359"/>
                  <atom elementType="P" id="a29" x3="-1.437205" y3="-1.878677" z3="0.015019"/>
                  <atom elementType="P" id="a30" x3="2.155277" y3="-1.129047" z3="-0.349301"/>
                  <atom elementType="C" id="a31" x3="3.783295" y3="-1.201751" z3="0.475294"/>
                  <atom elementType="H" id="a32" x3="3.774479" y3="-2.006731" z3="1.224434"/>
                  <atom elementType="H" id="a33" x3="4.596513" y3="-1.375669" z3="-0.245693"/>
                  <atom elementType="H" id="a34" x3="3.940919" y3="-0.248651" z3="0.999413"/>
                  <atom elementType="C" id="a35" x3="2.221858" y3="-2.567841" z3="-1.484535"/>
                  <atom elementType="H" id="a36" x3="3.149927" y3="-2.567983" z3="-2.077397"/>
                  <atom elementType="H" id="a37" x3="2.162905" y3="-3.49716" z3="-0.900085"/>
                  <atom elementType="H" id="a38" x3="1.360951" y3="-2.527271" z3="-2.166579"/>
                  <atom elementType="C" id="a39" x3="-2.885322" y3="-2.076061" z3="1.122288"/>
                  <atom elementType="H" id="a40" x3="-3.744182" y3="-2.535244" z3="0.607427"/>
                  <atom elementType="H" id="a41" x3="-2.592208" y3="-2.701895" z3="1.97812"/>
                  <atom elementType="H" id="a42" x3="-3.171981" y3="-1.085793" z3="1.503074"/>
                  <atom elementType="C" id="a43" x3="-1.256553" y3="-3.575787" z3="-0.659605"/>
                  <atom elementType="H" id="a44" x3="-0.86977" y3="-4.234495" z3="0.13187"/>
                  <atom elementType="H" id="a45" x3="-2.217492" y3="-3.971715" z3="-1.022865"/>
                  <atom elementType="H" id="a46" x3="-0.532284" y3="-3.573781" z3="-1.485224"/>
                  <atom elementType="C" id="a47" x3="0.859553" y3="-1.929373" z3="2.193715"/>
                  <atom elementType="O" id="a48" x3="1.144105" y3="-2.735649" z3="2.978154"/>
                  <atom elementType="H" id="a49" x3="-0.340695" y3="1.001593" z3="1.856905"/>
                  <atom elementType="H" id="a50" x3="1.487213" y3="0.320075" z3="1.627734"/>
               </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:-3.8802,.7831,-.6991;-2.556,.4107,-.9106;-1.5285,1.2447,-.411;-1.8616,2.298,.4755;-3.2063,2.6385,.6911;-4.2087,1.9162,.0615;-.7446,2.7686,1.2455;.5116,2.8672,.5847;.75,1.8172,-.3431;2.0661,1.5918,-.8372;3.0614,2.4914,-.5031;2.8097,3.5784,.3623;1.5642,3.7389,.9342;-4.6787,.1565,-1.1066;-3.4525,3.4585,1.3705;-5.2565,2.19,.2024;-.9335,3.3925,2.1248;4.0725,2.338,-.8913;3.619,4.27,.606;1.3812,4.5371,1.6578;-.2175,.8849,-.5792;.4027,-.6835,.9587;-2.1615,-.9331,-1.4274;-1.3564,-.8633,-2.176;-3.015,-1.4832,-1.8532;2.3279,.3002,-1.5417;1.5717,.1181,-2.3213;3.3302,.2715,-1.9964;-1.4372,-1.8787,.015;2.1553,-1.129,-.3493;3.7833,-1.2018,.4753;3.7745,-2.0067,1.2244;4.5965,-1.3757,-.2457;3.9409,-.2487,.9994;2.2219,-2.5678,-1.4845;3.1499,-2.568,-2.0774;2.1629,-3.4972,-.9001;1.361,-2.5273,-2.1666;-2.8853,-2.0761,1.1223;-3.7442,-2.5352,.6074;-2.5922,-2.7019,1.9781;-3.172,-1.0858,1.5031;-1.2566,-3.5758,-.6596;-.8698,-4.2345,.1319;-2.2175,-3.9717,-1.0229;-.5323,-3.5738,-1.4852;.8596,-1.9294,2.1937;1.1441,-2.7356,2.9782;-.3407,1.0016,1.8569;1.4872,.3201,1.6277;/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_5_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">2944.1086038489 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">0.032 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">0.028 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.063 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 -684.03 38.43 61.85 72.43 76.77 90.94 96.21 115.43 123.11 146.70 171.55 179.44 185.53 189.78 200.24 205.54 213.68 219.55 221.16 234.45 245.61 257.44 274.03 281.74 306.34 322.27 337.57 350.67 359.54 387.49 399.90 437.33 448.09 537.93 538.61 544.93 553.47 558.11 569.94 581.78 588.29 594.03 609.60 661.84 672.70 683.68 696.87 719.75 722.06 726.92 742.73 744.37 748.79 765.88 782.44 782.59 789.64 796.86 811.56 814.65 823.90 846.66 847.87 854.81 869.03 879.63 883.01 910.41 918.67 926.25 929.29 932.36 944.29 950.11 956.19 988.47 993.85 1047.84 1065.85 1088.84 1108.36 1131.95 1138.75 1172.48 1177.35 1194.34 1198.49 1209.90 1281.30 1282.38 1284.88 1289.09 1296.00 1300.93 1303.10 1327.19 1384.54 1390.12 1405.03 1412.16 1420.01 1422.79 1424.52 1426.33 1430.18 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 1786.19 2056.57 3053.29 3056.12 3059.76 3060.25 3068.90 3073.46 3143.83 3147.78 3165.40 3166.73 3168.36 3174.60 3184.28 3185.38 3187.59 3188.70 3194.53 3194.72 3200.40 3204.94 3206.58 3225.46 3225.84 3288.91</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:-3.8802,.7831,-.6991;-2.556,.4107,-.9106;-1.5285,1.2447,-.411;-1.8616,2.298,.4755;-3.2063,2.6385,.6911;-4.2087,1.9162,.0615;-.7446,2.7686,1.2455;.5116,2.8672,.5847;.75,1.8172,-.3431;2.0661,1.5918,-.8372;3.0614,2.4914,-.5031;2.8097,3.5784,.3623;1.5642,3.7389,.9342;-4.6787,.1565,-1.1066;-3.4525,3.4585,1.3705;-5.2565,2.19,.2024;-.9335,3.3925,2.1248;4.0725,2.338,-.8913;3.619,4.27,.606;1.3812,4.5371,1.6578;-.2175,.8849,-.5792;.4027,-.6835,.9587;-2.1615,-.9331,-1.4274;-1.3564,-.8633,-2.176;-3.015,-1.4832,-1.8532;2.3279,.3002,-1.5417;1.5717,.1181,-2.3213;3.3302,.2715,-1.9964;-1.4372,-1.8787,.015;2.1553,-1.129,-.3493;3.7833,-1.2018,.4753;3.7745,-2.0067,1.2244;4.5965,-1.3757,-.2457;3.9409,-.2487,.9994;2.2219,-2.5678,-1.4845;3.1499,-2.568,-2.0774;2.1629,-3.4972,-.9001;1.361,-2.5273,-2.1666;-2.8853,-2.0761,1.1223;-3.7442,-2.5352,.6074;-2.5922,-2.7019,1.9781;-3.172,-1.0858,1.5031;-1.2566,-3.5758,-.6596;-.8698,-4.2345,.1319;-2.2175,-3.9717,-1.0229;-.5323,-3.5738,-1.4852;.8596,-1.9294,2.1937;1.1441,-2.7356,2.9782;-.3407,1.0016,1.8569;1.4872,.3201,1.6277;/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">-1682.64423726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2944.10860385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4626.75284111</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-8197.82441531</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3571.07157420</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-3292.71580000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1610.07156274</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04507419</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">102.999953492381</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">102.999953492381</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">205.999906984762</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-135.877407130716</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-7.235754990821</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-143.113162121536</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">-2101.9558 -2101.3963 -523.5641 -391.4931 -280.6067 -279.4216 -279.3936 -279.2652 -278.9485 -278.9267 -278.8541 -278.8071 -278.7443 -278.6865 -278.6764 -278.6162 -278.5902 -278.5541 -278.5410 -278.5398 -278.5389 -278.4898 -278.4625 -278.3905 -180.9337 -180.4436 -130.3308 -130.3210 -130.2727 -129.8362 -129.8259 -129.7658 -82.5325 -51.0505 -50.6987 -50.4356 -29.9512 -26.2251 -23.9355 -23.2269 -22.6123 -22.0781 -21.5833 -21.0187 -20.6487 -20.4976 -19.6092 -19.3976 -19.1149 -18.9892 -18.1994 -17.3928 -16.3756 -16.1465 -15.6042 -15.3582 -15.2153 -14.7536 -14.6305 -13.9450 -13.1773 -13.0742 -13.0592 -12.9132 -12.6703 -12.5540 -12.4807 -12.2828 -12.2156 -12.1370 -11.9513 -11.8545 -11.7577 -11.7092 -11.6957 -11.5996 -11.4411 -11.4224 -11.3001 -11.0618 -11.0440 -10.6854 -10.5334 -10.2273 -10.0973 -9.9896 -9.9401 -9.7439 -9.5552 -9.4599 -9.3348 -9.1983 -8.9561 -8.4440 -7.8214 -7.3133 -7.0314 -6.8531 -6.6701 -6.5579 -6.1541 -5.8364 -5.0278 -2.3261 -0.2687 -0.0742 0.0642 0.7070 0.9821 1.0978 1.2033 1.4845 1.7106 1.7845 1.8463 1.9857 2.1104 2.2433 2.3148 2.3980 2.4467 2.6591 2.8733 3.0188 3.0672 3.1583 3.3593 3.5002 3.6775 3.8608 3.9434 3.9656 4.0123 4.0892 4.1233 4.2269 4.4459 4.5169 4.6942 4.7433 5.0450 5.1714 5.4836 5.6148 5.7074 5.8733 6.4270 6.4893 6.6001 7.3658 7.4140 7.5572 7.6872 8.0762 8.2748 8.6245 8.7424 8.9616 9.0346 9.1879 9.6223 9.7401 9.8297 10.0551 10.1585 10.2802 10.3844 10.5574 10.9266 10.9863 11.1343 11.2934 11.5894 11.9396 12.2557 12.2711 12.4094 12.5209 12.6960 12.7686 13.1939 13.2741 13.4406 13.5931 13.6599 13.8384 13.8916 14.1427 14.3111 14.3596 14.6195 14.7442 14.7640 15.1605 15.1791 15.3058 15.5112 15.7369 15.9565 15.9913 16.0990 16.1659 16.3731 16.5127 16.6395 16.8706 17.0180 17.2364 17.3133 17.3440 17.4574 17.6308 17.7119 17.8871 17.9936 18.0273 18.1183 18.2539 18.3136 18.4418 18.5020 18.6420 18.7269 18.8419 18.9420 19.0497 19.1233 19.2542 19.3894 19.3946 19.5546 19.6362 19.7585 19.8865 19.9747 20.0906 20.1963 20.3155 20.5273 20.5996 20.7040 20.8100 20.9018 20.9855 21.1706 21.2164 21.3259 21.5402 21.8220 21.9980 22.0921 22.3074 22.4592 22.5754 22.6242 22.7815 23.1503 23.3060 23.4039 23.6898 23.7666 24.3323 24.4407 24.7226 24.9700 25.2364 25.5155 25.6516 25.7619 25.8529 26.1473 26.6068 26.6658 26.8432 26.9193 27.4582 27.6835 27.8986 28.1942 28.7736 28.9424 29.4067 29.4904 29.5903 29.7762 30.1135 30.2328 30.5276 30.7172 31.2066 31.4850 31.6192 32.0416 32.4451 32.8812 33.1976 33.5021 33.6738 33.9498 34.0873 34.2761 34.8307 34.9166 35.2426 35.5311 36.0236 36.1540 36.7888 37.5038 37.6149 37.7988 38.3075 38.5568 38.8541 39.3744 39.6140 39.9698 40.3652 40.6139 40.7734 41.1770 41.3490 41.4039 41.6038 41.6755 42.0876 42.2006 42.5770 42.8106 43.1189 44.1495 44.2961 44.5533 44.8928 45.2982 45.6176 46.1570 46.2289 46.3953 46.6319 46.7259 46.7979 46.9493 47.1547 47.3114 47.3421 47.4982 47.5591 47.7295 47.8311 48.0757 48.1845 48.4157 48.4857 48.6209 48.7189 48.8491 49.0200 49.0744 49.1405 49.3024 49.4586 49.6475 49.8381 50.0512 50.2216 50.2779 50.4054 50.6965 50.8243 51.2718 51.5119 51.8405 51.9776 52.1003 52.2498 52.4871 52.5537 52.9334 53.0570 53.1655 53.2180 53.5745 53.6216 53.8978 53.9172 54.1355 54.2081 54.2983 54.4961 54.6094 54.7017 54.8134 54.9918 55.2586 55.7115 55.7182 55.8226 56.0749 56.3094 56.5627 57.0431 57.2075 57.6369 57.8321 57.9941 58.2597 58.4893 58.5573 58.8511 59.0611 59.2762 59.6470 59.9055 60.0754 60.3902 60.5510 60.6271 60.8776 61.0586 61.3926 61.4840 61.5091 62.3329 62.8153 63.1971 63.2779 63.9375 64.3559 64.4839 65.5492 65.8929 66.1759 66.3426 66.3719 66.5794 66.6597 66.7669 66.9831 67.0525 67.0901 67.3445 67.4626 68.2028 68.8773 69.0738 69.3839 69.8714 70.4711 71.0347 71.2299 71.3462 71.6207 72.0793 72.4972 72.6235 72.6592 72.7363 72.9654 73.5099 73.5891 74.1054 74.3149 74.3841 75.0614 75.4629 75.4860 75.9458 76.9679 77.7210 77.8110 78.1448 79.2714 79.5761 79.7102 79.9567 80.0684 80.1464 80.2544 80.3465 80.6491 80.7766 81.1770 81.3939 81.8215 82.1683 82.7153 83.3175 83.8908 85.3198 86.0075 87.8887 88.0197 88.4368 90.3985 94.0563 98.5935 99.1786 102.5127 1249.5434</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">-0.033324 -0.127712 0.146812 0.033209 -0.022503 -0.024824 -0.068866 0.050127 0.134616 -0.073072 -0.040674 -0.020701 -0.011065 0.001371 0.003869 0.013858 0.025607 0.000751 0.015296 0.004935 -0.327901 -0.517871 -0.011594 0.069344 0.042224 -0.026383 0.071409 0.046410 0.066890 0.144734 -0.157786 0.099010 0.059190 0.107023 -0.170812 0.064474 0.090914 0.078597 -0.171808 0.057141 0.089045 0.115716 -0.169861 0.091417 0.064081 0.064958 0.216943 -0.120822 0.002637 0.024971</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">-0.031988 -0.062796 0.034132 -0.051332 -0.027263 -0.053452 0.053489 -0.044863 0.050743 -0.051028 -0.029387 -0.045780 -0.019013 0.029531 0.032258 0.032120 0.038730 0.030011 0.033069 0.033553 -0.071133 -1.346124 -0.147466 0.042962 0.029852 -0.143071 0.047211 0.033585 0.835319 0.922413 -0.198556 0.050136 0.030651 0.054020 -0.208310 0.035066 0.045585 0.037702 -0.203683 0.029143 0.046100 0.052568 -0.209926 0.046481 0.032583 0.035408 0.189386 -0.048776 0.018810 0.011333</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 0.9992 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 0.0008 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 3.1513 5.3129 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8788 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 3.1513 5.3129 3.8491 0.9952 0.9917 3.8376 0.9989 0.9922 3.9487 4.3170 3.8762 0.9835 0.9881 0.9944 3.8788 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">-0.087361182</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1682.731598446074</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.02871 22.18439 0.15568 36.26673 -37.12173 -0.85501 -53.38218 52.00988 -1.37229</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.62434</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.12874</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">-1682.73159845</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40152335</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.02209031</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">-1682.30515224</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02492285</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.40152335</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42644620</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1682.30515224</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1682.30420803</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">0.03785920</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">0.07559049</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1682.30420803</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07559049</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1682.37979852</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.35179993</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
