<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s6p5d1f 7s4p1d 4s1p 7s4p1d 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 2s1p 3s2p1d 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3</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 SD(28,MWB)</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</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="Ru"
                        id="a1"
                        x3="0.464941"
                        y3="-0.613987"
                        z3="1.879889"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.889587"
                        y3="-0.266411"
                        z3="4.070633"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.262078"
                        y3="-1.049672"
                        z3="3.936961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.252375"
                        y3="-2.207684"
                        z3="3.096495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.949989"
                        y3="-2.617999"
                        z3="2.465788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.065905"
                        y3="-0.63487"
                        z3="3.349589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.124103"
                        y3="-1.832088"
                        z3="2.600591"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.864796"
                        y3="0.658472"
                        z3="4.650352"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.201305"
                        y3="-0.716971"
                        z3="4.384815"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.17182"
                        y3="-2.772626"
                        z3="2.930949"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.946458"
                        y3="-3.488194"
                        z3="1.806471"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.934963"
                        y3="0.027654"
                        z3="3.361778"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.037709"
                        y3="-2.104724"
                        z3="2.071114"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.350349"
                        y3="0.236067"
                        z3="1.389574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.172872"
                        y3="-0.042386"
                        z3="0.4872"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.879121"
                        y3="-0.828459"
                        z3="-0.55049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.644213"
                        y3="-1.394991"
                        z3="-0.909358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.637771"
                        y3="-1.002219"
                        z3="-1.202215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.64484"
                        y3="-2.177948"
                        z3="-2.067766"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.537496"
                        y3="-2.736825"
                        z3="-2.535642"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.738046"
                        y3="-2.50631"
                        z3="-1.860786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.726233"
                        y3="-1.746573"
                        z3="-0.699063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.544309"
                        y3="-1.174208"
                        z3="-0.170997"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.898866"
                        y3="0.26105"
                        z3="-0.010357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.577396"
                        y3="-2.347077"
                        z3="-2.612745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.522174"
                        y3="-3.347903"
                        z3="-3.441295"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.673304"
                        y3="-2.923102"
                        z3="-2.239229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.673833"
                        y3="-1.560199"
                        z3="-0.186942"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.555661"
                        y3="0.506555"
                        z3="0.581853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.106801"
                        y3="-0.048389"
                        z3="1.357651"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.110885"
                        y3="0.439317"
                        z3="-0.360693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.506701"
                        y3="1.552681"
                        z3="0.912736"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.219806"
                        y3="1.163859"
                        z3="0.651162"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.79741"
                        y3="2.377048"
                        z3="0.560018"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.964829"
                        y3="3.2586"
                        z3="1.739514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.012134"
                        y3="3.211029"
                        z3="2.073731"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.335097"
                        y3="2.875852"
                        z3="2.557751"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.697535"
                        y3="4.301826"
                        z3="1.531054"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.252991"
                        y3="2.828174"
                        z3="-0.54405"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.022717"
                        y3="2.096491"
                        z3="-1.752583"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.043849"
                        y3="3.802572"
                        z3="-0.535486"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.073406"
                        y3="1.427774"
                        z3="-2.383225"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.259548"
                        y3="2.115444"
                        z3="-2.303539"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-1.493463"
                        y3="1.437933"
                        z3="-3.497845"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-0.455868"
                        y3="0.750213"
                        z3="-4.127134"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.82339"
                        y3="0.747151"
                        z3="-3.571219"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.082892"
                        y3="1.460516"
                        z3="-1.968793"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.063043"
                        y3="2.673152"
                        z3="-1.81535"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.486893"
                        y3="1.46713"
                        z3="-3.951873"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.639864"
                        y3="0.233322"
                        z3="-5.07149"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.641794"
                        y3="0.231931"
                        z3="-4.077505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4649,-.614,1.8799;.8896,-.2664,4.0706;-.2621,-1.0497,3.937;-.2524,-2.2077,3.0965;.95,-2.618,2.4658;2.0659,-.6349,3.3496;2.1241,-1.8321,2.6006;.8648,.6585,4.6504;-1.2013,-.717,4.3848;-1.1718,-2.7726,2.9309;.9465,-3.4882,1.8065;2.935,.0277,3.3618;3.0377,-2.1047,2.0711;-1.3503,.2361,1.3896;-2.1729,-.0424,.4872;-1.8791,-.8285,-.5505;-.6442,-1.395,-.9094;-2.6378,-1.0022,-1.2022;-.6448,-2.1779,-2.0678;.5375,-2.7368,-2.5356;1.738,-2.5063,-1.8608;1.7262,-1.7466,-.6991;.5443,-1.1742,-.171;.8989,.2611,-.0104;-1.5774,-2.3471,-2.6127;.5222,-3.3479,-3.4413;2.6733,-2.9231,-2.2392;2.6738,-1.5602,-.1869;-3.5557,.5066,.5819;-4.1068,-.0484,1.3577;-4.1109,.4393,-.3607;-3.5067,1.5527,.9127;1.2198,1.1639,.6512;.7974,2.377,.56;.9648,3.2586,1.7395;2.0121,3.211,2.0737;.3351,2.8759,2.5578;.6975,4.3018,1.5311;.253,2.8282,-.5441;.0227,2.0965,-1.7526;-.0438,3.8026,-.5355;1.0734,1.4278,-2.3832;-1.2595,2.1154,-2.3035;-1.4935,1.4379,-3.4978;-.4559,.7502,-4.1271;.8234,.7472,-3.5712;2.0829,1.4605,-1.9688;-2.063,2.6732,-1.8154;-2.4869,1.4671,-3.9519;-.6399,.2333,-5.0715;1.6418,.2319,-4.0775;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</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">1627</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">idppts_Ru_CH_activation_freq_high_sp_Compound_1</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">2</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">515</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2886.5659501372 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">2.109e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.077 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">0.047 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.126 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX Freq EnGrad</array>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newECP Ru "SDD" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">temp 333.15 end</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="153">0.00 0.00 0.00 0.00 0.00 0.00 -979.61 19.68 26.33 44.36 49.66 59.40 65.53 70.37 80.99 84.17 95.07 110.44 134.10 140.34 175.46 193.30 204.48 214.33 227.38 238.87 262.65 302.98 306.23 335.37 364.59 373.27 396.01 400.39 407.45 418.63 426.36 439.17 449.71 493.16 503.85 534.04 566.33 599.06 620.35 621.96 623.56 630.40 639.66 645.65 657.35 677.87 702.13 709.62 715.82 728.34 762.10 780.72 798.94 857.42 858.87 872.46 873.05 902.33 924.43 938.56 952.93 982.93 996.71 998.85 1002.28 1003.56 1008.86 1011.60 1014.51 1019.95 1027.53 1029.29 1033.98 1037.02 1041.03 1042.09 1043.56 1045.53 1046.86 1048.27 1057.90 1080.89 1111.83 1137.74 1159.44 1162.77 1164.96 1167.58 1182.08 1186.22 1189.73 1257.53 1259.50 1279.58 1299.45 1329.27 1340.17 1341.20 1381.86 1382.83 1408.36 1412.47 1425.49 1427.20 1437.83 1450.51 1462.71 1465.59 1470.22 1480.21 1490.83 1499.72 1525.54 1534.31 1570.31 1585.10 1593.07 1603.54 1654.40 1669.15 1674.73 1679.93 1694.45 1731.41 3074.77 3080.61 3170.99 3174.86 3204.81 3205.04 3208.12 3208.46 3213.33 3222.42 3226.30 3227.80 3228.68 3233.51 3234.07 3238.87 3241.10 3243.59 3245.27 3247.62 3255.30 3587.62 3623.98</array>
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                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.905869043221</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.324576670068</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="515">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="515">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 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 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 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="515"
                            units="nonsi:electronvolt">-531.2262 -530.1547 -400.5822 -399.9269 -289.4959 -288.6428 -286.4734 -286.2846 -286.2673 -286.2220 -286.1918 -286.1383 -286.0514 -286.0510 -285.5524 -285.0309 -285.0059 -284.9759 -284.9752 -284.9413 -284.9094 -284.8538 -284.6415 -284.5957 -284.5845 -284.5440 -90.3599 -59.0596 -58.4083 -58.2479 -37.4899 -36.5006 -33.9556 -33.3788 -31.5563 -30.1415 -29.9958 -28.4676 -28.4113 -28.3639 -27.9321 -27.1043 -26.9992 -26.7898 -26.5177 -25.0479 -24.4574 -24.1392 -24.1367 -24.0288 -23.5405 -23.4553 -22.7909 -22.3886 -22.0443 -21.6284 -21.5043 -21.4578 -20.6204 -20.0925 -19.9417 -19.8880 -19.7930 -19.6980 -19.5837 -19.4735 -19.3177 -19.0658 -19.0308 -18.8749 -18.4044 -18.3235 -18.2235 -18.0822 -18.0303 -17.9994 -17.8039 -17.6965 -17.6351 -17.2387 -17.0113 -16.9609 -16.9248 -16.8671 -16.5302 -16.2324 -16.1524 -16.0659 -16.0009 -15.7906 -15.6628 -15.4752 -14.7336 -14.2529 -13.6675 -13.5793 -13.4122 -13.3382 -13.0372 -12.8917 -8.5667 -7.8656 -7.4167 -7.0258 -6.6802 -6.4627 -6.2955 -6.2125 -6.1051 -5.3900 -5.1865 -4.6461 -4.4876 -4.1103 -4.0041 -3.6806 -3.6283 -3.2190 -3.1427 -2.9558 -2.6787 -2.6406 -2.5289 -2.4388 -2.1574 -2.0688 -1.9860 -1.9718 -1.8995 -1.7834 -1.6576 -1.6425 -1.5178 -1.4569 -1.2986 -0.9438 -0.9047 -0.8335 -0.7553 -0.5530 -0.4624 -0.1805 -0.0108 0.2165 0.5700 0.7035 0.8526 1.0464 1.3556 1.3946 1.6423 1.7405 1.8435 1.9479 2.0886 2.3109 2.4186 2.5910 2.6461 2.9499 3.4753 3.6941 3.9901 4.3564 4.3818 4.4811 4.5280 4.7029 4.7907 4.9235 5.1938 5.3092 5.3861 5.4360 5.8827 5.9230 6.1637 6.2987 6.3708 6.4164 6.6364 6.7284 6.8963 7.2208 7.3697 7.4536 7.5668 7.6761 7.7429 7.7906 8.0273 8.1326 8.3776 8.4936 8.5369 8.6763 8.8280 9.1719 9.2945 9.4930 9.6311 9.8141 10.1434 10.2090 10.5513 10.6435 10.7663 10.9882 11.2606 11.4271 11.4708 11.6565 11.7146 11.7624 11.8578 11.8906 12.1205 12.2387 12.3124 12.4246 12.4908 12.5584 12.6686 12.6947 12.7780 12.8117 12.8956 13.0434 13.1300 13.2270 13.3599 13.4767 13.4923 13.6420 13.6733 13.7583 13.8899 14.0271 14.0963 14.2619 14.4722 14.5713 14.6981 14.7533 14.7646 14.9548 15.1838 15.2146 15.3241 15.5057 15.7613 15.8337 16.0072 16.2882 16.4384 16.6735 16.7976 17.0510 17.4135 17.5425 17.8005 17.8303 17.9488 18.5902 18.6883 19.0401 19.1610 19.7575 19.8517 19.9607 20.3303 20.8338 21.1541 21.4170 21.8093 22.0886 22.3344 22.7650 23.2156 23.7180 23.8971 24.6007 25.2209 25.4898 25.9425 26.1824 26.4057 26.4943 26.7468 26.8912 27.1597 27.3118 27.4185 27.6614 27.7212 28.1990 28.3207 28.4080 28.5472 28.8501 29.2002 29.4075 29.6787 29.7968 29.8460 30.0700 30.2978 30.5942 31.0899 31.3186 31.5664 32.1112 32.7142 33.3902 33.5672 33.6304 34.5280 34.6671 35.0827 35.2208 35.4308 35.7518 35.8458 35.9974 36.4775 36.8599 37.1437 37.7302 37.9046 38.0499 38.5097 38.7359 39.1564 39.3456 39.5862 39.7972 39.9185 39.9605 40.1321 40.2915 40.4520 40.7889 41.0163 41.0648 41.0786 41.3078 41.5947 41.6839 41.7533 41.7757 41.8677 42.1227 42.3476 42.4191 42.4898 42.7619 42.7950 42.8108 43.0284 43.0520 43.1280 43.2055 43.3939 43.4336 43.5396 43.6592 43.7258 44.0153 44.2311 44.4546 44.7593 45.1086 45.2375 45.3556 45.6534 45.8113 46.1633 46.4044 46.6800 46.6869 47.0043 47.1205 47.2345 47.3552 47.5270 47.6858 47.7421 48.0742 48.2169 48.2961 48.4608 48.5879 48.8351 49.1752 49.4442 49.7522 49.7772 49.9672 50.2572 50.3282 50.5820 50.8759 50.9895 51.0950 51.3148 51.5585 51.5727 51.8563 52.0404 52.3323 52.6373 52.9860 53.1453 53.4270 53.5071 53.9069 53.9501 54.0894 54.2270 55.0471 55.1297 55.2026 55.4989 55.7412 55.9008 56.0296 56.4766 56.6625 56.8836 56.9676 57.2475 57.3055 57.6413 57.6814 58.0166 58.2202 58.3269 58.4894 58.6385 58.9274 59.2937 59.9257 60.1491 60.4431 60.5511 60.7997 61.0245 61.5679 61.8554 62.7426 62.8869 63.2855 63.5588 64.0652 64.2010 64.3665 64.5358 64.7420 65.5887 65.7173 65.8979 66.1497 66.4155 66.8179 67.1457 68.0337 68.3247 68.4068 68.6742 68.8333 69.1170 69.2057 69.2813 69.7411 70.2281 70.4356 70.6485 70.8678 71.2118 71.4146 71.6698 71.9035 72.3174 72.6768 72.8103 73.1916 73.4559 73.6538 73.9595 74.1723 74.8532 75.7681 76.3975 76.8233 77.3925 77.4601 77.8222 78.2355 78.7506 79.1127 79.4238 80.3196 80.5941 81.9839 82.4564 82.9410 86.4453 90.8213 90.9780 91.4076 91.5930 94.1754 94.3927 95.6951 1241.6598</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.218146 0.053471 0.086256 0.032774 0.092866 0.054677 0.035077 0.103801 0.112313 0.112311 0.119417 0.111584 0.104093 -0.343964 0.166891 -0.094264 0.139678 0.172459 -0.010788 0.003323 0.026376 -0.051199 -0.283904 0.350219 0.041318 0.080817 0.070557 0.056896 -0.030940 0.130598 0.084793 0.105559 -0.311020 0.172844 -0.034345 0.133431 0.132910 0.101157 -0.092019 0.001501 0.205102 0.016401 -0.002710 -0.047028 0.023219 -0.017460 0.050761 0.038329 0.071220 0.073609 0.069179</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">-0.584655 0.065953 0.108178 0.084930 0.123445 0.104059 0.075264 0.077395 0.082380 0.081311 0.084231 0.081039 0.076949 -0.066502 0.143961 0.079303 0.046201 0.115858 -0.026675 0.033867 -0.010956 0.016355 -0.102584 0.138112 0.049571 0.062351 0.058630 0.050959 -0.061001 0.083918 0.054959 0.071075 0.014335 0.179807 -0.051603 0.084962 0.083570 0.066073 0.108427 -0.025329 0.129726 -0.021136 -0.033534 -0.009630 0.008236 0.004425 0.049113 0.045241 0.055954 0.057559 0.055923</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">16.2181 5.9465 5.9137 5.9672 5.9071 5.9453 5.9649 0.8962 0.8877 0.8877 0.8806 0.8884 0.8959 8.3440 5.8331 7.0943 5.8603 0.8275 6.0108 5.9967 5.9736 6.0512 6.2839 0.6498 0.9587 0.9192 0.9294 0.9431 6.0309 0.8694 0.9152 0.8944 8.3110 5.8272 6.0343 0.8666 0.8671 0.8988 7.0920 5.9985 0.7949 5.9836 6.0027 6.0470 5.9768 6.0175 0.9492 0.9617 0.9288 0.9264 0.9308</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.2181 0.0535 0.0863 0.0328 0.0929 0.0547 0.0351 0.1038 0.1123 0.1123 0.1194 0.1116 0.1041 -0.3440 0.1669 -0.0943 0.1397 0.1725 -0.0108 0.0033 0.0264 -0.0512 -0.2839 0.3502 0.0413 0.0808 0.0706 0.0569 -0.0309 0.1306 0.0848 0.1056 -0.3110 0.1728 -0.0343 0.1334 0.1329 0.1012 -0.0920 0.0015 0.2051 0.0164 -0.0027 -0.0470 0.0232 -0.0175 0.0508 0.0383 0.0712 0.0736 0.0692</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">5.0535 3.7909 3.7687 3.8214 3.7610 3.7872 3.8213 0.9822 0.9795 0.9800 0.9799 0.9776 0.9842 2.2179 4.1053 3.3169 3.9721 0.9871 3.8318 3.8672 3.8123 3.9464 3.6498 0.9274 0.9945 0.9804 0.9819 0.9844 3.8923 0.9848 0.9948 0.9950 2.2085 4.1192 3.8841 0.9853 0.9892 0.9950 3.3718 3.8199 0.9649 3.8815 3.8676 3.8856 3.8312 3.8892 0.9931 0.9934 0.9810 0.9815 0.9843</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">5.0535 3.7909 3.7687 3.8214 3.7610 3.7872 3.8213 0.9822 0.9795 0.9800 0.9799 0.9776 0.9842 2.2179 4.1053 3.3169 3.9721 0.9871 3.8318 3.8672 3.8123 3.9464 3.6498 0.9274 0.9945 0.9804 0.9819 0.9844 3.8923 0.9848 0.9948 0.9950 2.2085 4.1192 3.8841 0.9853 0.9892 0.9950 3.3718 3.8199 0.9649 3.8815 3.8676 3.8856 3.8312 3.8892 0.9931 0.9934 0.9810 0.9815 0.9843</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-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 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="60">0.4253 0.4588 0.6540 0.5540 0.5905 0.5337 0.5200 0.6513 0.2933 1.2309 1.0748 0.9881 1.0591 0.9805 1.0975 0.9814 1.1122 0.9760 1.1243 0.9804 0.9867 1.5122 1.2970 1.0766 1.0353 0.8965 1.3773 1.2898 1.3979 0.9790 1.3426 0.9761 1.4179 0.9863 1.3056 0.9703 0.2522 0.4921 0.9291 0.9546 0.9391 1.3149 1.0727 1.4942 0.9304 0.9227 0.9477 0.8905 0.8962 1.3630 1.3819 1.3964 0.9884 1.3843 0.9929 1.3878 0.9807 1.3842 0.9873 0.9771</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="60">0 1 0 2 0 3 0 4 0 5 0 6 0 13 0 22 0 32 1 2 1 5 1 7 2 3 2 8 3 4 3 9 4 6 4 10 5 6 5 11 6 12 13 14 14 15 14 28 15 16 15 17 16 18 16 22 18 19 18 24 19 20 19 25 20 21 20 26 21 22 21 27 22 23 23 32 28 29 28 30 28 31 32 33 33 34 33 38 34 35 34 36 34 37 38 39 38 40 39 41 39 42 41 45 41 46 42 43 42 47 43 44 43 48 44 45 44 49 45 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.074088043</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1205.151339090158</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-26.51088 25.57478 -0.93610 35.46850 -34.17233 1.29617 -106.07624 106.07629 0.00005</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.59886</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.06397</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">333.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">449.52</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1205.15133909</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.41635606</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02758432</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00158253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00158253</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1204.70423366</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03074937</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.41635606</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.44710543</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1204.70423366</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00105505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70317861</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">0.04913852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01879744</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02375785</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.09169381</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1204.70317861</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.09169381</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1204.79487242</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35646667</scalar>
               </module>
            </module>
         </module>
      </module>
      <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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s7p5d1f 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">6s4p3d1f 5s3p2d1f 3s1p 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 2 2 2 2 2 3 3 3 3 3 3 4 2 5 2 3 2 2 2 2 2 3 3 3 3 3 2 3 3 3 4 2 2 3 3 3 5 2 3 2 2 2 2 2 3 3 3 3 3</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 SD(28,MWB)</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</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="Ru"
                        id="a1"
                        x3="0.464941"
                        y3="-0.613987"
                        z3="1.879889"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.889587"
                        y3="-0.266411"
                        z3="4.070633"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.262078"
                        y3="-1.049672"
                        z3="3.936961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.252375"
                        y3="-2.207684"
                        z3="3.096495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.949989"
                        y3="-2.617999"
                        z3="2.465788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.065905"
                        y3="-0.63487"
                        z3="3.349589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.124103"
                        y3="-1.832088"
                        z3="2.600591"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.864796"
                        y3="0.658472"
                        z3="4.650352"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.201305"
                        y3="-0.716971"
                        z3="4.384815"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.17182"
                        y3="-2.772626"
                        z3="2.930949"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.946458"
                        y3="-3.488194"
                        z3="1.806471"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.934963"
                        y3="0.027654"
                        z3="3.361778"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.037709"
                        y3="-2.104724"
                        z3="2.071114"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.350349"
                        y3="0.236067"
                        z3="1.389574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.172872"
                        y3="-0.042386"
                        z3="0.4872"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.879121"
                        y3="-0.828459"
                        z3="-0.55049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.644213"
                        y3="-1.394991"
                        z3="-0.909358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.637771"
                        y3="-1.002219"
                        z3="-1.202215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.64484"
                        y3="-2.177948"
                        z3="-2.067766"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.537496"
                        y3="-2.736825"
                        z3="-2.535642"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.738046"
                        y3="-2.50631"
                        z3="-1.860786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.726233"
                        y3="-1.746573"
                        z3="-0.699063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.544309"
                        y3="-1.174208"
                        z3="-0.170997"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.898866"
                        y3="0.26105"
                        z3="-0.010357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.577396"
                        y3="-2.347077"
                        z3="-2.612745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.522174"
                        y3="-3.347903"
                        z3="-3.441295"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.673304"
                        y3="-2.923102"
                        z3="-2.239229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.673833"
                        y3="-1.560199"
                        z3="-0.186942"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.555661"
                        y3="0.506555"
                        z3="0.581853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.106801"
                        y3="-0.048389"
                        z3="1.357651"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.110885"
                        y3="0.439317"
                        z3="-0.360693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.506701"
                        y3="1.552681"
                        z3="0.912736"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.219806"
                        y3="1.163859"
                        z3="0.651162"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.79741"
                        y3="2.377048"
                        z3="0.560018"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.964829"
                        y3="3.2586"
                        z3="1.739514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.012134"
                        y3="3.211029"
                        z3="2.073731"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.335097"
                        y3="2.875852"
                        z3="2.557751"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.697535"
                        y3="4.301826"
                        z3="1.531054"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.252991"
                        y3="2.828174"
                        z3="-0.54405"/>
                  <atom elementType="C"
                        id="a40"
                        x3="0.022717"
                        y3="2.096491"
                        z3="-1.752583"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.043849"
                        y3="3.802572"
                        z3="-0.535486"/>
                  <atom elementType="C"
                        id="a42"
                        x3="1.073406"
                        y3="1.427774"
                        z3="-2.383225"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-1.259548"
                        y3="2.115444"
                        z3="-2.303539"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-1.493463"
                        y3="1.437933"
                        z3="-3.497845"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-0.455868"
                        y3="0.750213"
                        z3="-4.127134"/>
                  <atom elementType="C"
                        id="a46"
                        x3="0.82339"
                        y3="0.747151"
                        z3="-3.571219"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.082892"
                        y3="1.460516"
                        z3="-1.968793"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.063043"
                        y3="2.673152"
                        z3="-1.81535"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.486893"
                        y3="1.46713"
                        z3="-3.951873"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.639864"
                        y3="0.233322"
                        z3="-5.07149"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.641794"
                        y3="0.231931"
                        z3="-4.077505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4649,-.614,1.8799;.8896,-.2664,4.0706;-.2621,-1.0497,3.937;-.2524,-2.2077,3.0965;.95,-2.618,2.4658;2.0659,-.6349,3.3496;2.1241,-1.8321,2.6006;.8648,.6585,4.6504;-1.2013,-.717,4.3848;-1.1718,-2.7726,2.9309;.9465,-3.4882,1.8065;2.935,.0277,3.3618;3.0377,-2.1047,2.0711;-1.3503,.2361,1.3896;-2.1729,-.0424,.4872;-1.8791,-.8285,-.5505;-.6442,-1.395,-.9094;-2.6378,-1.0022,-1.2022;-.6448,-2.1779,-2.0678;.5375,-2.7368,-2.5356;1.738,-2.5063,-1.8608;1.7262,-1.7466,-.6991;.5443,-1.1742,-.171;.8989,.2611,-.0104;-1.5774,-2.3471,-2.6127;.5222,-3.3479,-3.4413;2.6733,-2.9231,-2.2392;2.6738,-1.5602,-.1869;-3.5557,.5066,.5819;-4.1068,-.0484,1.3577;-4.1109,.4393,-.3607;-3.5067,1.5527,.9127;1.2198,1.1639,.6512;.7974,2.377,.56;.9648,3.2586,1.7395;2.0121,3.211,2.0737;.3351,2.8759,2.5578;.6975,4.3018,1.5311;.253,2.8282,-.5441;.0227,2.0965,-1.7526;-.0438,3.8026,-.5355;1.0734,1.4278,-2.3832;-1.2595,2.1154,-2.3035;-1.4935,1.4379,-3.4978;-.4559,.7502,-4.1271;.8234,.7472,-3.5712;2.0829,1.4605,-1.9688;-2.063,2.6732,-1.8154;-2.4869,1.4671,-3.9519;-.6399,.2333,-5.0715;1.6418,.2319,-4.0775;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</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">1627</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">idppts_Ru_CH_activation_freq_high_sp_Compound_2</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">2</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2886.5659501372 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">1</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">5.118e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.232 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">0.100 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.338 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">PBE0 D4 def2-TZVP def2/J TightSCF defgrid3 RIJCOSX SP</array>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newECP Ru "SDD" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1,2-DICHLOROETHANE"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.1">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.464941"
                        y3="-0.613987"
                        z3="1.879889"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.889587"
                        y3="-0.266411"
                        z3="4.070633"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.262078"
                        y3="-1.049672"
                        z3="3.936961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.252375"
                        y3="-2.207684"
                        z3="3.096495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.949989"
                        y3="-2.617999"
                        z3="2.465788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.065905"
                        y3="-0.63487"
                        z3="3.349589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.124103"
                        y3="-1.832088"
                        z3="2.600591"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.864796"
                        y3="0.658472"
                        z3="4.650352"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.201305"
                        y3="-0.716971"
                        z3="4.384815"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.17182"
                        y3="-2.772626"
                        z3="2.930949"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.946458"
                        y3="-3.488194"
                        z3="1.806471"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.934963"
                        y3="0.027654"
                        z3="3.361778"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.037709"
                        y3="-2.104724"
                        z3="2.071114"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.350349"
                        y3="0.236067"
                        z3="1.389574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.172872"
                        y3="-0.042386"
                        z3="0.4872"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-1.879121"
                        y3="-0.828459"
                        z3="-0.55049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.644213"
                        y3="-1.394991"
                        z3="-0.909358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.637771"
                        y3="-1.002219"
                        z3="-1.202215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.64484"
                        y3="-2.177948"
                        z3="-2.067766"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.537496"
                        y3="-2.736825"
                        z3="-2.535642"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.738046"
                        y3="-2.50631"
                        z3="-1.860786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.726233"
                        y3="-1.746573"
                        z3="-0.699063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.544309"
                        y3="-1.174208"
                        z3="-0.170997"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.898866"
                        y3="0.26105"
                        z3="-0.010357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.577396"
                        y3="-2.347077"
                        z3="-2.612745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.522174"
                        y3="-3.347903"
                        z3="-3.441295"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.673304"
                        y3="-2.923102"
                        z3="-2.239229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.673833"
                        y3="-1.560199"
                        z3="-0.186942"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.555661"
                        y3="0.506555"
                        z3="0.581853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.106801"
                        y3="-0.048389"
                        z3="1.357651"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.110885"
                        y3="0.439317"
                        z3="-0.360693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.506701"
                        y3="1.552681"
                        z3="0.912736"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.219806"
                        y3="1.163859"
                        z3="0.651162"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.79741"
                        y3="2.377048"
                        z3="0.560018"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.964829"
                        y3="3.2586"
                        z3="1.739514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.012134"
                        y3="3.211029"
                        z3="2.073731"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.335097"
                        y3="2.875852"
                        z3="2.557751"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.697535"
                        y3="4.301826"
                        z3="1.531054"/>
                  <atom elementType="N"
                        id="a39"
                        x3="0.252991"
                        y3="2.828174"
                        z3="-0.54405"/>
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                        id="a40"
                        x3="0.022717"
                        y3="2.096491"
                        z3="-1.752583"/>
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                        id="a41"
                        x3="-0.043849"
                        y3="3.802572"
                        z3="-0.535486"/>
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                        id="a42"
                        x3="1.073406"
                        y3="1.427774"
                        z3="-2.383225"/>
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                        id="a43"
                        x3="-1.259548"
                        y3="2.115444"
                        z3="-2.303539"/>
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                        id="a44"
                        x3="-1.493463"
                        y3="1.437933"
                        z3="-3.497845"/>
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                        id="a45"
                        x3="-0.455868"
                        y3="0.750213"
                        z3="-4.127134"/>
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                        id="a46"
                        x3="0.82339"
                        y3="0.747151"
                        z3="-3.571219"/>
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                        id="a47"
                        x3="2.082892"
                        y3="1.460516"
                        z3="-1.968793"/>
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                        id="a48"
                        x3="-2.063043"
                        y3="2.673152"
                        z3="-1.81535"/>
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                        id="a49"
                        x3="-2.486893"
                        y3="1.46713"
                        z3="-3.951873"/>
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                        id="a50"
                        x3="-0.639864"
                        y3="0.233322"
                        z3="-5.07149"/>
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                        id="a51"
                        x3="1.641794"
                        y3="0.231931"
                        z3="-4.077505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O2Ru">
                  <atomArray count="22 24 2 2 1" elementType="C H N O Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.3175999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C8H10NO.C8H8NO.C6H6.Ru/c2*1-7(10)9-8-5-3-2-4-6-8;1-2-4-6-5-3-1;/h2-6,9-10H,1H3;2-5,9H,1H3;1-6H;/q;-1;;+1/rC14H14NORu.C8H10NO/c1-6-15-7-4-2-3-5-8(7)17(16-6)9-10(17)12(17)14(17)13(17)11(9)17;1-7(10)9-8-5-3-2-4-6-8/h2-5,9-15H,1H3;2-6,9-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,45,44,46,43,42,34,40,39,33;29,21,20,22,19,23,15,17,16,14;2,3,6,4,7,5;1/E:(3,4)(5,6);;(1,2,3,4,5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;2.3,3.3,4.3,5.3,6.2,7.3,8.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3;/rA:51nRuCCCCCCHHHHHHOC3NC3HC3C3C3C3C3HHHHHCHHHOC3CHHHNC3HC3C3C3C3C3HHHHH/rB:s1;s1s2;s1s3;s1s4;s1s2;s1s5s6;s2;s3;s4;s5;s6;s7;s1;s14;s15;s16;s16;s17;s19;s20;s21;s1s17s22;;s19;s20;s21;s22;s15;s29;s29;s29;s24;s33;s34;s35;s35;s35;s34;s39;s39;s40;s40;s43;s44;s42s45;s42;s43;s44;s45;s46;/rC:.4649,-.614,1.8799;.8896,-.2664,4.0706;-.2621,-1.0497,3.937;-.2524,-2.2077,3.0965;.95,-2.618,2.4658;2.0659,-.6349,3.3496;2.1241,-1.8321,2.6006;.8648,.6585,4.6504;-1.2013,-.717,4.3848;-1.1718,-2.7726,2.9309;.9465,-3.4882,1.8065;2.935,.0277,3.3618;3.0377,-2.1047,2.0711;-1.3503,.2361,1.3896;-2.1729,-.0424,.4872;-1.8791,-.8285,-.5505;-.6442,-1.395,-.9094;-2.6378,-1.0022,-1.2022;-.6448,-2.1779,-2.0678;.5375,-2.7368,-2.5356;1.738,-2.5063,-1.8608;1.7262,-1.7466,-.6991;.5443,-1.1742,-.171;.8989,.2611,-.0104;-1.5774,-2.3471,-2.6127;.5222,-3.3479,-3.4413;2.6733,-2.9231,-2.2392;2.6738,-1.5602,-.1869;-3.5557,.5066,.5819;-4.1068,-.0484,1.3577;-4.1109,.4393,-.3607;-3.5067,1.5527,.9127;1.2198,1.1639,.6512;.7974,2.377,.56;.9648,3.2586,1.7395;2.0121,3.211,2.0737;.3351,2.8759,2.5578;.6975,4.3018,1.5311;.253,2.8282,-.5441;.0227,2.0965,-1.7526;-.0438,3.8026,-.5355;1.0734,1.4278,-2.3832;-1.2595,2.1154,-2.3035;-1.4935,1.4379,-3.4978;-.4559,.7502,-4.1271;.8234,.7472,-3.5712;2.0829,1.4605,-1.9688;-2.063,2.6732,-1.8154;-2.4869,1.4671,-3.9519;-.6399,.2333,-5.0715;1.6418,.2319,-4.0775;/R:/0/N:29,20,21,19,22,15,17,23,2,3,6,4,7,5,16,14,1;35,45,44,46,43,42,34,40,39,33/E:(9,10,11,12,13,14);(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.8;2.3,3.3,4.3,5.3,6.3,7.3,8.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.1250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4448</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">Ru C H O N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.0700 1.8500 1.2000 2.1140 1.8900</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1,2-DICHLOROETHANE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4448</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4425</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">45.8600</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2657.8579</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1374.3896</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1206.51504344</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2886.56595014</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4093.08099358</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7367.55169818</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3274.47070460</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.23545482</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2346.17278868</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1139.65774524</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05866437</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999994968963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999994968963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999989937925</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-120.679831926774</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.883765615394</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-127.563597542167</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="990">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989</array>
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                            dictRef="cc:energy"
                            size="990"
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                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">0.225178 -0.118647 -0.072036 -0.119518 -0.065353 -0.072659 -0.153613 0.187043 0.179865 0.182836 0.180990 0.181560 0.183103 -0.442970 0.430477 -0.136090 0.249828 0.293888 -0.315256 -0.043623 -0.218674 -0.171209 0.003513 0.213068 0.159147 0.170582 0.161499 0.180910 -0.422612 0.190926 0.175919 0.178511 -0.343395 0.441086 -0.406109 0.193494 0.200124 0.186246 -0.140979 0.268116 0.322118 -0.287379 -0.312069 -0.101151 -0.173546 -0.061718 0.174741 0.167572 0.166935 0.164521 0.164812</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">0.317229 -0.110745 -0.090135 -0.119294 -0.094499 -0.103536 -0.118003 0.180541 0.182911 0.183228 0.185353 0.183588 0.180837 0.152580 -0.384712 0.253494 -0.175054 0.239043 -0.104125 -0.108726 -0.139842 -0.120112 -0.226040 0.242338 0.167711 0.164985 0.161291 0.168981 -0.235421 0.162492 0.148321 0.155970 0.191668 -0.333778 -0.218080 0.166987 0.168349 0.155457 0.277227 -0.191230 0.248444 -0.105231 -0.101620 -0.131251 -0.126679 -0.124920 0.169126 0.167522 0.162576 0.161722 0.163064</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Ru C C C C C C H H H H H H O C N C H C C C C C H H H H H C H H H O C C H H H N C H C C C C C H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">15.7748 6.1186 6.0720 6.1195 6.0654 6.0727 6.1536 0.8130 0.8201 0.8172 0.8190 0.8184 0.8169 8.4430 5.5695 7.1361 5.7502 0.7061 6.3153 6.0436 6.2187 6.1712 5.9965 0.7869 0.8409 0.8294 0.8385 0.8191 6.4226 0.8091 0.8241 0.8215 8.3434 5.5589 6.4061 0.8065 0.7999 0.8138 7.1410 5.7319 0.6779 6.2874 6.3121 6.1012 6.1735 6.0617 0.8253 0.8324 0.8331 0.8355 0.8352</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 7.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">0.2252 -0.1186 -0.0720 -0.1195 -0.0654 -0.0727 -0.1536 0.1870 0.1799 0.1828 0.1810 0.1816 0.1831 -0.4430 0.4305 -0.1361 0.2498 0.2939 -0.3153 -0.0436 -0.2187 -0.1712 0.0035 0.2131 0.1591 0.1706 0.1615 0.1809 -0.4226 0.1909 0.1759 0.1785 -0.3434 0.4411 -0.4061 0.1935 0.2001 0.1862 -0.1410 0.2681 0.3221 -0.2874 -0.3121 -0.1012 -0.1735 -0.0617 0.1747 0.1676 0.1669 0.1645 0.1648</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">4.8749 3.8061 3.8336 3.8526 3.9136 3.8345 3.8593 0.9592 0.9643 0.9570 0.9600 0.9590 0.9659 2.0410 3.8834 3.3794 3.8918 0.9197 3.9679 3.8129 3.9345 4.0496 3.5298 1.0742 0.9756 0.9556 0.9617 0.9421 3.8922 0.9559 0.9663 0.9657 2.0670 3.8927 3.8866 0.9595 0.9554 0.9649 3.4142 3.6103 0.8960 4.0677 4.0424 3.8573 3.9168 3.8273 0.9744 0.9695 0.9578 0.9601 0.9613</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">4.8749 3.8061 3.8336 3.8526 3.9136 3.8345 3.8593 0.9592 0.9643 0.9570 0.9600 0.9590 0.9659 2.0410 3.8834 3.3794 3.8918 0.9197 3.9679 3.8129 3.9345 4.0496 3.5298 1.0742 0.9756 0.9556 0.9617 0.9421 3.8922 0.9559 0.9663 0.9657 2.0670 3.8927 3.8866 0.9595 0.9554 0.9649 3.4142 3.6103 0.8960 4.0677 4.0424 3.8573 3.9168 3.8273 0.9744 0.9695 0.9578 0.9601 0.9613</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">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 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="62">0.3940 0.4308 0.5716 0.5306 0.5474 0.4718 0.5063 0.5425 0.1445 0.3331 1.2804 1.1114 0.9561 1.1110 0.9618 1.2138 0.9403 1.1584 0.9434 1.2095 0.9572 0.9546 1.4421 1.3192 0.9981 1.0542 0.8719 1.3546 1.3324 1.4055 0.9806 1.3361 0.9691 1.4200 0.9781 1.3813 0.9444 0.2588 -0.1623 0.4920 0.9252 0.9642 0.9466 1.2542 1.0195 1.5245 0.9318 0.9141 0.9553 0.8531 0.8541 1.3476 1.3693 1.4117 0.9719 1.3965 0.9778 1.3798 0.9694 1.3736 0.9686 0.9597</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 1 0 2 0 3 0 4 0 5 0 6 0 13 0 22 0 23 0 32 1 2 1 5 1 7 2 3 2 8 3 4 3 9 4 6 4 10 5 6 5 11 6 12 13 14 14 15 14 28 15 16 15 17 16 18 16 22 18 19 18 24 19 20 19 25 20 21 20 26 21 22 21 27 22 23 22 32 23 32 28 29 28 30 28 31 32 33 33 34 33 38 34 35 34 36 34 37 38 39 38 40 39 41 39 42 41 45 41 46 42 43 42 47 43 44 43 48 44 45 44 49 45 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.070890788</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1206.585934231208</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-26.51088 25.23754 -1.27333 35.46850 -33.50552 1.96298 -106.07624 106.73532 0.65908</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.43085</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.17874</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
